16075 lines
662 KiB
Plaintext
16075 lines
662 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 10:09:28 2019
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Host name : nazare089.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ
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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
|
||
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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*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-pVTZ
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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 2.500
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||
|
||
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 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-pVTZ"
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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 1.25000000 Isotope 1
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|
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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||
|
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* Group multiplication table
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||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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||
B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
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
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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||
-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 94 70
|
||
----------------------------------------------------------------------
|
||
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 1.2500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 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: 1.322943 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.322943
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 16.625296 0.000000 1.000000 0.000000
|
||
IC 16.625296 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 30398.20 MHz ( 1.013975 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 32.400000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F pz 13 - 14
|
||
6 F pz 19 - 20
|
||
7 F pz 25 - 26
|
||
8 F dxx 27 + 28
|
||
9 F dyy 33 + 34
|
||
10 F dzz 37 + 38
|
||
11 F dxx 39 + 40
|
||
12 F dyy 45 + 46
|
||
13 F dzz 49 + 50
|
||
14 F fxxz 55 - 56
|
||
15 F fyyz 65 - 66
|
||
16 F fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 F px 9 + 10
|
||
18 F px 15 + 16
|
||
19 F px 21 + 22
|
||
20 F dxz 31 - 32
|
||
21 F dxz 43 - 44
|
||
22 F fxxx 51 + 52
|
||
23 F fxyy 57 + 58
|
||
24 F fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 F py 11 + 12
|
||
26 F py 17 + 18
|
||
27 F py 23 + 24
|
||
28 F dyz 35 - 36
|
||
29 F dyz 47 - 48
|
||
30 F fxxy 53 + 54
|
||
31 F fyyy 63 + 64
|
||
32 F fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 F dxy 29 + 30
|
||
34 F dxy 41 + 42
|
||
35 F fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 F s 1 - 2
|
||
37 F s 3 - 4
|
||
38 F s 5 - 6
|
||
39 F s 7 - 8
|
||
40 F pz 13 + 14
|
||
41 F pz 19 + 20
|
||
42 F pz 25 + 26
|
||
43 F dxx 27 - 28
|
||
44 F dyy 33 - 34
|
||
45 F dzz 37 - 38
|
||
46 F dxx 39 - 40
|
||
47 F dyy 45 - 46
|
||
48 F dzz 49 - 50
|
||
49 F fxxz 55 + 56
|
||
50 F fyyz 65 + 66
|
||
51 F fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 F px 9 - 10
|
||
53 F px 15 - 16
|
||
54 F px 21 - 22
|
||
55 F dxz 31 + 32
|
||
56 F dxz 43 + 44
|
||
57 F fxxx 51 - 52
|
||
58 F fxyy 57 - 58
|
||
59 F fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 F py 11 - 12
|
||
61 F py 17 - 18
|
||
62 F py 23 - 24
|
||
63 F dyz 35 + 36
|
||
64 F dyz 47 + 48
|
||
65 F fxxy 53 - 54
|
||
66 F fyyy 63 - 64
|
||
67 F fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 F dxy 29 - 30
|
||
69 F dxy 41 - 42
|
||
70 F fxyz 59 + 60
|
||
|
||
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: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.38 seconds
|
||
Total CPU time used in HERMIT: 0.41 seconds
|
||
Total wall time used in HERMIT: 0.11 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
|
||
-26.386807 -1.835363 -0.786434
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.812563
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.812563
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.387235 -1.433636 -0.540925
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.647437
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.647437
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:09:28 2019
|
||
Host name : nazare089.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 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 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** 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
|
||
-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 -198.601442293 2.19D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000842
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.750649377 4.81D-01 -1.49D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.998578
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.758244072 1.04D-01 -7.59D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001011
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.758965942 3.47D-02 -7.22D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000018
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.759023506 6.62D-03 -5.76D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000315
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.759025727 6.66D-04 -2.22D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000265
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.759025756 8.00D-05 -2.95D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000268
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.759025757 6.06D-06 -5.07D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000268
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.759025757 4.41D-07 -2.87D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.759025756943 4.41D-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 -26.42052671 -1.81540927 -0.78477343 0.68393892 0.92884712
|
||
2.05499589 2.53847909 3.22037580 3.91659077 6.61537456
|
||
7.05372003 8.70156264 8.84723570 9.89299336 13.36391219
|
||
22.02442607
|
||
|
||
2 B3u -0.83038925 0.81465233 1.88393640 3.75417174 6.78255286
|
||
7.30082692 8.75408441 8.86757288
|
||
|
||
3 B2u -0.83038925 0.81465233 1.88393640 3.75417174 6.78255286
|
||
7.30082692 8.75408441 8.86757288
|
||
|
||
4 B1g 2.05499589 7.05372003 8.70156264
|
||
|
||
5 B1u -26.42022664 -1.47131695 0.17115544 0.78126428 1.24475396
|
||
2.35495349 3.20486413 3.45929538 5.61235031 7.53032267
|
||
8.71032833 8.88356156 9.29587088 11.91172182 14.55573928
|
||
22.38471417
|
||
|
||
6 B2g -0.64540902 0.94450967 2.91554800 4.06974460 7.35596184
|
||
8.01036082 9.03348339 9.58231223
|
||
|
||
7 B3g -0.64540902 0.94450967 2.91554800 4.06974460 7.35596184
|
||
8.01036082 9.03348339 9.58231223
|
||
|
||
8 Au 2.35495349 7.53032267 8.88356156
|
||
|
||
E(LUMO) : 0.17115544 au (symmetry 5)
|
||
- E(HOMO) : -0.64540902 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 0.81656446 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.164 0.032
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.759025756943
|
||
@ Nuclear repulsion: 32.400000000000
|
||
@ Electronic energy: -231.159025756943
|
||
|
||
@ Final gradient norm: 0.000000440942
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:09:28 2019
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7038 -0.0023 0.0027 0.0374 -0.0064 0.0000 0.0370
|
||
2 F :s -0.0115 0.6558 0.1849 -0.2006 -0.0360 0.0000 0.2998
|
||
3 F :s 0.0038 0.0014 -0.0084 -0.5212 -0.1124 -0.0000 0.1032
|
||
4 F :s 0.0012 -0.0476 0.1106 2.0552 0.1683 0.0000 -0.4063
|
||
5 F :pz -0.0022 -0.1097 0.6299 -0.0787 0.0606 0.0000 -0.1652
|
||
6 F :pz 0.0009 -0.0146 0.0312 -0.1069 1.0407 0.0000 -0.4735
|
||
7 F :pz 0.0007 0.0226 -0.0227 0.1843 -1.0260 0.0000 0.4334
|
||
8 F :dxx 0.0009 -0.0006 0.0011 -0.0519 -0.0067 0.0053 0.0138
|
||
9 F :dyy 0.0009 -0.0006 0.0011 -0.0519 -0.0067 -0.0053 0.0138
|
||
10 F :dzz 0.0008 0.0025 -0.0052 -0.0538 -0.0162 -0.0000 -0.0096
|
||
11 F :dxx 0.0016 -0.0003 -0.0025 -0.3665 -0.0661 -0.3441 0.2599
|
||
12 F :dyy 0.0016 -0.0003 -0.0025 -0.3665 -0.0661 0.3441 0.2599
|
||
13 F :dzz 0.0015 0.0115 -0.0262 -0.3791 -0.1220 -0.0000 -0.3205
|
||
14 F :fxxz 0.0001 0.0014 -0.0027 0.0104 -0.0665 0.0078 0.0391
|
||
15 F :fyyz 0.0001 0.0014 -0.0027 0.0104 -0.0665 -0.0078 0.0391
|
||
16 F :fzzz 0.0000 -0.0009 0.0006 0.0067 -0.0716 -0.0000 0.0289
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.6655 0.0267 0.3083 0.0000 0.0000 0.0227
|
||
2 F :s -3.0507 0.0487 0.9751 -0.0000 0.0000 0.1052
|
||
3 F :s 0.9950 0.0033 -0.3785 0.0000 -0.0000 -0.0592
|
||
4 F :s -0.6925 0.0511 -0.1707 -0.0000 0.0000 0.0003
|
||
5 F :pz 0.0056 2.5198 -0.0353 -0.0000 0.0000 -0.1487
|
||
6 F :pz 0.0321 -4.0348 1.1166 0.0000 -0.0000 2.9517
|
||
7 F :pz 0.0604 -0.1074 -0.2100 -0.0000 0.0000 -0.4317
|
||
8 F :dxx 0.1407 -0.0049 -0.1044 -0.0212 0.4066 0.1341
|
||
9 F :dyy 0.1407 -0.0049 -0.1044 0.0212 -0.4066 0.1341
|
||
10 F :dzz 0.1419 0.0020 -0.0010 0.0000 -0.0000 -0.2849
|
||
11 F :dxx 0.8344 0.0569 -0.0968 -0.0108 -0.1920 -0.1272
|
||
12 F :dyy 0.8344 0.0569 -0.0968 0.0108 0.1920 -0.1272
|
||
13 F :dzz 0.7006 -0.0988 -0.1600 0.0000 -0.0000 0.1400
|
||
14 F :fxxz -0.0132 0.2720 0.0740 -0.3481 -0.0250 -0.5107
|
||
15 F :fyyz -0.0132 0.2720 0.0740 0.3481 0.0250 -0.5107
|
||
16 F :fzzz 0.0039 0.2990 -0.3327 -0.0000 0.0000 -0.4356
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6749 -0.2396 0.2261 -2.4215 0.2247 -0.0000 0.0382
|
||
2 F :px 0.0060 -0.8805 -0.2158 3.9865 -0.4319 -0.0000 -1.0889
|
||
3 F :px -0.0212 0.8848 0.0049 0.2358 0.0010 0.0000 0.1053
|
||
4 F :dxz -0.0036 -0.0011 -0.0002 0.0041 0.0118 -0.0000 0.7766
|
||
5 F :dxz -0.0175 0.0265 0.6202 0.0969 0.0702 0.0000 -0.3552
|
||
6 F :fxxx -0.0011 0.0626 0.0168 -0.2916 -0.0770 -0.1442 0.1769
|
||
7 F :fxyy -0.0011 0.0626 0.0168 -0.2916 -0.0770 0.4325 0.1769
|
||
8 F :fxzz 0.0031 0.0599 0.0065 -0.2740 0.4607 0.0000 0.1546
|
||
|
||
Orbital 8
|
||
1 F :px 0.0739
|
||
2 F :px 3.0236
|
||
3 F :px -0.4097
|
||
4 F :dxz 0.2445
|
||
5 F :dxz -0.0807
|
||
6 F :fxxx -0.5089
|
||
7 F :fxyy -0.5089
|
||
8 F :fxzz -0.5386
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6749 -0.2396 0.2261 -2.4215 0.2247 -0.0000 0.0382
|
||
2 F :py 0.0060 -0.8805 -0.2158 3.9865 -0.4319 -0.0000 -1.0889
|
||
3 F :py -0.0212 0.8848 0.0049 0.2358 0.0010 0.0000 0.1053
|
||
4 F :dyz -0.0036 -0.0011 -0.0002 0.0041 0.0118 -0.0000 0.7766
|
||
5 F :dyz -0.0175 0.0265 0.6202 0.0969 0.0702 0.0000 -0.3552
|
||
6 F :fxxy -0.0011 0.0626 0.0168 -0.2916 -0.0770 0.4325 0.1769
|
||
7 F :fyyy -0.0011 0.0626 0.0168 -0.2916 -0.0770 -0.1442 0.1769
|
||
8 F :fyzz 0.0031 0.0599 0.0065 -0.2740 0.4607 0.0000 0.1546
|
||
|
||
Orbital 8
|
||
1 F :py 0.0739
|
||
2 F :py 3.0236
|
||
3 F :py -0.4097
|
||
4 F :dyz 0.2445
|
||
5 F :dyz -0.0807
|
||
6 F :fxxy -0.5089
|
||
7 F :fyyy -0.5089
|
||
8 F :fyzz -0.5386
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0106 0.0425 0.8133
|
||
2 F :dxy 0.6881 0.0216 -0.3839
|
||
3 F :fxyz -0.0155 0.6963 -0.0500
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7036 0.0001 0.0039 0.0604 0.1138 -0.0000 -0.2299
|
||
2 F :s -0.0122 0.7209 -0.2522 0.0534 0.6227 -0.0000 -0.8578
|
||
3 F :s 0.0042 0.0039 -0.0089 -0.2514 0.6960 0.0000 -0.0846
|
||
4 F :s -0.0002 0.0251 -0.3822 0.3451 -5.5954 -0.0000 2.9695
|
||
5 F :pz -0.0025 0.1153 0.7233 -0.3549 -0.0660 0.0000 -1.0381
|
||
6 F :pz 0.0020 -0.0118 -0.0609 -0.5532 -0.4090 0.0000 1.3028
|
||
7 F :pz 0.0014 -0.0218 0.4367 1.2156 2.2689 0.0000 -1.2960
|
||
8 F :dxx 0.0010 0.0014 -0.0037 -0.0323 0.0464 0.0008 0.0165
|
||
9 F :dyy 0.0010 0.0014 -0.0037 -0.0323 0.0464 -0.0008 0.0165
|
||
10 F :dzz 0.0009 -0.0011 0.0025 -0.0217 0.0614 0.0000 0.0054
|
||
11 F :dxx 0.0019 0.0029 -0.0041 -0.1458 0.5463 -0.3667 -0.3574
|
||
12 F :dyy 0.0019 0.0029 -0.0041 -0.1458 0.5463 0.3667 -0.3574
|
||
13 F :dzz 0.0013 -0.0016 0.0019 -0.2302 0.5395 0.0000 0.4891
|
||
14 F :fxxz -0.0001 0.0002 0.0054 0.0349 0.0273 -0.0039 -0.0948
|
||
15 F :fyyz -0.0001 0.0002 0.0054 0.0349 0.0273 0.0039 -0.0948
|
||
16 F :fzzz 0.0000 0.0008 0.0061 0.0386 0.0223 -0.0000 -0.0938
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s -0.5682 -0.1283 -0.0000 -0.0606 0.0000
|
||
2 F :s -2.6513 -0.6593 0.0000 -0.3004 0.0000
|
||
3 F :s 1.1461 0.1871 -0.0000 0.2180 -0.0000
|
||
4 F :s -2.9074 -0.0347 0.0000 -1.1306 -0.0000
|
||
5 F :pz -0.4504 2.4361 -0.0000 0.4319 -0.0000
|
||
6 F :pz 0.6009 -4.3869 0.0000 -0.3486 0.0000
|
||
7 F :pz 0.9384 -0.5853 -0.0000 0.3579 0.0000
|
||
8 F :dxx 0.1468 0.0074 0.0486 -0.1632 0.4099
|
||
9 F :dyy 0.1468 0.0074 -0.0486 -0.1632 -0.4099
|
||
10 F :dzz 0.1290 0.0299 -0.0000 0.4146 0.0000
|
||
11 F :dxx 1.0159 0.0902 -0.0066 0.2830 -0.2211
|
||
12 F :dyy 1.0159 0.0902 0.0066 0.2830 0.2211
|
||
13 F :dzz 0.8265 0.7616 -0.0000 0.0203 -0.0000
|
||
14 F :fxxz -0.0418 0.1854 -0.3554 0.1402 0.0503
|
||
15 F :fyyz -0.0418 0.1854 0.3554 0.1402 -0.0503
|
||
16 F :fzzz -0.0514 0.3153 0.0000 -0.1262 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7504 -0.1827 -0.2564 -2.5184 -0.0000 -0.2335 -0.1261
|
||
2 F :px -0.0053 -0.9123 0.4861 4.2028 0.0000 -0.2928 3.3651
|
||
3 F :px 0.0202 1.3087 -0.3514 0.0576 -0.0000 0.1272 -0.5552
|
||
4 F :dxz 0.0001 0.0080 0.0058 0.0025 -0.0000 -0.3576 -0.3291
|
||
5 F :dxz 0.0019 0.0023 0.8754 -0.1185 0.0000 0.0760 0.1782
|
||
6 F :fxxx 0.0004 0.0628 -0.0381 -0.2905 -0.1445 -0.0126 -0.5359
|
||
7 F :fxyy 0.0004 0.0628 -0.0381 -0.2905 0.4336 -0.0126 -0.5359
|
||
8 F :fxzz 0.0012 0.0634 -0.0161 -0.3200 0.0000 0.4854 -0.5085
|
||
|
||
Orbital 8
|
||
1 F :px 0.2568
|
||
2 F :px -1.6423
|
||
4 F :dxz -0.7047
|
||
5 F :dxz 0.6405
|
||
6 F :fxxx 0.2961
|
||
7 F :fxyy 0.2961
|
||
8 F :fxzz -0.0520
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7504 -0.1827 -0.2564 -2.5184 0.0000 -0.2335 -0.1261
|
||
2 F :py -0.0053 -0.9123 0.4861 4.2028 -0.0000 -0.2928 3.3651
|
||
3 F :py 0.0202 1.3087 -0.3514 0.0576 0.0000 0.1272 -0.5552
|
||
4 F :dyz 0.0001 0.0080 0.0058 0.0025 -0.0000 -0.3576 -0.3291
|
||
5 F :dyz 0.0019 0.0023 0.8754 -0.1185 0.0000 0.0760 0.1782
|
||
6 F :fxxy 0.0004 0.0628 -0.0381 -0.2905 0.4336 -0.0126 -0.5359
|
||
7 F :fyyy 0.0004 0.0628 -0.0381 -0.2905 -0.1445 -0.0126 -0.5359
|
||
8 F :fyzz 0.0012 0.0634 -0.0161 -0.3200 0.0000 0.4854 -0.5085
|
||
|
||
Orbital 8
|
||
1 F :py 0.2568
|
||
2 F :py -1.6423
|
||
4 F :dyz -0.7047
|
||
5 F :dyz 0.6405
|
||
6 F :fxxy 0.2961
|
||
7 F :fyyy 0.2961
|
||
8 F :fyzz -0.0520
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0015 -0.0972 -0.8198
|
||
2 F :dxy 0.7333 0.0132 0.4421
|
||
3 F :fxyz 0.0078 0.7107 -0.1007
|
||
|
||
Total CPU time used in SIRIUS : 0.21 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:09:28 2019
|
||
Host name : nazare089.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 95
|
||
Number of t2 amplitudes : 20492
|
||
Total number of amplitudes in ccsd : 20587
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.3066282381204530
|
||
Iter. 1: Coupled cluster CC2 energy : -199.3066053753288429
|
||
Iter. 2: Coupled cluster CC2 energy : -199.3121426285230484
|
||
Iter. 3: Coupled cluster CC2 energy : -199.3129306855859681
|
||
Iter. 4: Coupled cluster CC2 energy : -199.3128723756469469
|
||
Iter. 5: Coupled cluster CC2 energy : -199.3128659087259678
|
||
Iter. 6: Coupled cluster CC2 energy : -199.3128730832542885
|
||
Iter. 7: Coupled cluster CC2 energy : -199.3128726806516511
|
||
Iter. 8: Coupled cluster CC2 energy : -199.3128726537039199
|
||
Iter. 9: Coupled cluster CC2 energy : -199.3128726531559494
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.312872653156
|
||
Final 2-norm of the CC vector function: 6.57965735D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7590257569
|
||
|
||
Total MP2 energy: -199.3066282381
|
||
|
||
Total CC2 energy: -199.3128726532
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 20587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0244879205 27.8777344232
|
||
2 1.1079378392 30.1485222226
|
||
3 1.1085952321 30.1664107937
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.288384732654663
|
||
@@ 1 2 -198.204934813979349
|
||
@@ 1 3 -198.204277421067644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1133 %
|
||
|
||
Double Excitation Contribution : 6.8867 %
|
||
|
||
||T1||/||T2|| : 3.6771
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.291226 |
|
||
| 5 5 | 1 2 | 68 | | -0.897309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | -0.106047 |
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.127018 |
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | 0.071542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.192991
|
||
|
||
Printed all double excitations greater than 0.052485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2627 %
|
||
|
||
Double Excitation Contribution : 3.7373 %
|
||
|
||
||T1||/||T2|| : 5.0752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.908943 |
|
||
| 5 5 | 1 2 | 68 | | -0.269103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.062462 |
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.042882 |
|
||
| 1 5 5 1 | 1 1 2 3 | 70 29 | 12642 | 0.062740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
Printed all single excitations greater than 0.196227
|
||
|
||
Printed all double excitations greater than 0.038664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1094 %
|
||
|
||
Double Excitation Contribution : 2.8906 %
|
||
|
||
||T1||/||T2|| : 5.7961
|
||
|
||
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 | 40 | | -0.295183 |
|
||
| 3 3 | 1 1 | 47 | | 0.295183 |
|
||
| 6 6 | 1 1 | 82 | | -0.630574 |
|
||
| 7 7 | 1 1 | 89 | | 0.630574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.038448 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.038448 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | -0.059304 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | 0.059304 |
|
||
| 2 6 6 2 | 1 1 1 1 | 83 43 | 13644 | 0.034923 |
|
||
| 3 7 7 3 | 1 1 1 1 | 90 50 | 14253 | -0.034923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.197088
|
||
|
||
Printed all double excitations greater than 0.034004
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 41079
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9356365200 25.4599648266
|
||
2 1.0143207073 27.6010704773
|
||
3 1.0687866580 29.0831643889
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.377236133154241
|
||
@@ 1 2 -198.298551945897401
|
||
@@ 1 3 -198.244085995170195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8264 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2462 % / 0.9274 %
|
||
|
||
||T1||/||T2|| : 9.1766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.935005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.039337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9358
|
||
|
||
|
||
Printed all single excitations greater than 0.198823
|
||
|
||
|
||
Printed all double excitations greater than 0.021666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3245 % / 0.3978 %
|
||
|
||
||T1||/||T2|| : 11.7231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.445861 |
|
||
| 2 2 | 1 1 | 40 | | 0.397881 |
|
||
| 3 3 | 1 1 | 47 | | 0.397881 |
|
||
| 6 6 | 1 1 | 82 | | 0.453412 |
|
||
| 7 7 | 1 1 | 89 | | 0.453412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.006238 |
|
||
| 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.007651 |
|
||
| 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.006711 |
|
||
| 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | 0.005466 |
|
||
| 2 1 2 1 | 1 2 1 3 | 40 28 | (-) 808 | -0.003625 |
|
||
| 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.007651 |
|
||
| 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.006711 |
|
||
| 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | 0.005466 |
|
||
| 3 1 3 1 | 1 2 1 3 | 47 28 | (-) 1109 | -0.003625 |
|
||
| 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | 0.005332 |
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.015474 |
|
||
| 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | -0.004842 |
|
||
| 6 1 6 1 | 1 1 1 2 | 82 14 | (-) 3335 | 0.003831 |
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | (+) 3348 | -0.009709 |
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.004039 |
|
||
| 6 1 6 1 | 1 2 1 3 | 82 28 | (+) 3349 | 0.006552 |
|
||
| 6 1 6 1 | 1 2 1 3 | 82 28 | (-) 3349 | -0.004483 |
|
||
| 7 1 7 1 | 1 1 1 2 | 89 14 | (-) 3930 | 0.003831 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | (+) 3943 | -0.009709 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.004039 |
|
||
| 7 1 7 1 | 1 2 1 3 | 89 28 | (+) 3944 | 0.006552 |
|
||
| 7 1 7 1 | 1 2 1 3 | 89 28 | (-) 3944 | -0.004483 |
|
||
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.009136 |
|
||
| 6 2 6 2 | 1 3 1 1 | 82 42 | (-) 3363 | 0.003893 |
|
||
| 7 2 7 2 | 1 1 1 1 | 89 40 | (+) 3956 | -0.011443 |
|
||
| 6 3 6 3 | 1 1 1 1 | 82 47 | (+) 3368 | -0.011443 |
|
||
| 7 3 7 3 | 1 3 1 1 | 89 49 | (-) 3965 | 0.003893 |
|
||
| 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | -0.003569 |
|
||
| 6 5 6 5 | 1 2 1 2 | 82 69 | (-) 3390 | 0.003474 |
|
||
| 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | -0.003569 |
|
||
| 7 5 7 5 | 1 2 1 2 | 89 69 | (-) 3985 | 0.003474 |
|
||
| 6 6 6 6 | 3 1 1 1 | 84 82 | (-) 3568 | -0.003800 |
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.013778 |
|
||
| 7 7 7 7 | 3 1 1 1 | 91 89 | (-) 4184 | -0.003800 |
|
||
| 6 2 5 1 | 1 2 2 3 | 45 16 | (-) 5566 | -0.003768 |
|
||
| 5 2 6 1 | 1 1 1 2 | 52 8 | (-) 5894 | -0.004230 |
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.011769 |
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.003856 |
|
||
| 5 2 6 1 | 1 2 1 3 | 52 16 | (-) 5902 | 0.003678 |
|
||
| 6 1 5 2 | 1 1 2 1 | 45 22 | (+) 5572 | 0.005302 |
|
||
| 5 6 6 5 | 1 1 1 2 | 52 45 | (-) 5931 | -0.004199 |
|
||
| 7 3 5 1 | 1 2 2 3 | 45 16 | (-) 7912 | -0.003768 |
|
||
| 5 3 7 1 | 1 1 1 2 | 55 8 | (-) 8399 | -0.004230 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.011769 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.003856 |
|
||
| 5 3 7 1 | 1 2 1 3 | 55 16 | (-) 8407 | 0.003678 |
|
||
| 7 1 5 3 | 1 1 2 1 | 45 25 | (+) 7921 | 0.005302 |
|
||
| 5 7 7 5 | 1 1 1 2 | 55 45 | (-) 8436 | -0.004199 |
|
||
| 6 3 7 2 | 1 1 1 1 | 37 10 | (+) 9928 | 0.009199 |
|
||
| 7 2 6 3 | 1 1 1 1 | 30 17 | (+) 9704 | 0.009199 |
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.010034 |
|
||
| 5 5 1 1 | 2 1 3 2 | 30 15 | (-) 10648 | 0.003445 |
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.013080 |
|
||
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 11116 | 0.006832 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | 0.014511 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.014116 |
|
||
| 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 11131 | -0.005389 |
|
||
| 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 11131 | 0.007356 |
|
||
| 7 5 3 1 | 1 1 1 2 | 50 15 | (-) 11438 | 0.006832 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | 0.014511 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.014116 |
|
||
| 7 5 3 1 | 1 2 1 3 | 50 30 | (+) 11453 | -0.005389 |
|
||
| 7 5 3 1 | 1 2 1 3 | 50 30 | (-) 11453 | 0.007356 |
|
||
| 1 5 5 1 | 1 1 2 3 | 70 29 | (-) 12642 | -0.013145 |
|
||
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.006894 |
|
||
| 2 5 6 1 | 1 1 1 2 | 83 15 | (-) 13616 | 0.007724 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.009798 |
|
||
| 2 5 6 1 | 3 1 1 3 | 85 29 | (-) 13797 | 0.003433 |
|
||
| 2 5 6 1 | 1 2 1 3 | 83 30 | (-) 13631 | 0.007927 |
|
||
| 3 5 7 1 | 1 1 1 2 | 90 15 | (-) 14218 | 0.007724 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.009798 |
|
||
| 3 5 7 1 | 3 1 1 3 | 92 29 | (-) 14413 | 0.003433 |
|
||
| 3 5 7 1 | 1 2 1 3 | 90 30 | (-) 14233 | 0.007927 |
|
||
| 7 6 3 2 | 1 1 1 1 | 50 43 | (+) 11466 | -0.007628 |
|
||
| 2 6 6 2 | 3 1 1 1 | 85 43 | (-) 13811 | -0.003587 |
|
||
| 3 7 7 3 | 3 1 1 1 | 92 50 | (-) 14434 | -0.003587 |
|
||
| 2 1 6 5 | 1 1 1 2 | 83 70 | (+) 13671 | -0.006101 |
|
||
| 2 1 6 5 | 2 1 1 2 | 84 70 | (+) 13754 | 0.003406 |
|
||
| 2 1 6 5 | 2 1 1 2 | 84 70 | (-) 13754 | 0.004306 |
|
||
| 3 1 7 5 | 1 1 1 2 | 90 70 | (+) 14273 | -0.006101 |
|
||
| 3 1 7 5 | 2 1 1 2 | 91 70 | (+) 14363 | 0.003406 |
|
||
| 3 1 7 5 | 2 1 1 2 | 91 70 | (-) 14363 | 0.004306 |
|
||
| 2 2 6 6 | 3 1 1 1 | 85 83 | (-) 13851 | -0.003766 |
|
||
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.010371 |
|
||
| 3 3 7 7 | 3 1 1 1 | 92 90 | (-) 14474 | -0.003766 |
|
||
| 2 5 5 2 | 1 1 2 1 | 46 22 | (-) 15911 | 0.004048 |
|
||
| 3 5 5 3 | 1 1 2 1 | 46 25 | (-) 18260 | 0.004048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
|
||
Printed all single excitations greater than 0.199276
|
||
|
||
|
||
Printed all double excitations greater than 0.003400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2418 % / 0.5625 %
|
||
|
||
||T1||/||T2|| : 11.1055
|
||
|
||
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 | 40 | | 0.437263 |
|
||
| 3 3 | 1 1 | 47 | | -0.437263 |
|
||
| 6 6 | 1 1 | 82 | | 0.550711 |
|
||
| 7 7 | 1 1 | 89 | | -0.550711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.019648 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | 0.018683 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.020083 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | -0.018683 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.020083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199194
|
||
|
||
|
||
Printed all double excitations greater than 0.017937
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 52
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2291871711 6.2365001700
|
||
2 0.9243687351 25.1533528036
|
||
3 1.0116352894 27.5279965396
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.083685482010821
|
||
@@ 2 2 -198.388503918016198
|
||
@@ 2 3 -198.301237363778995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2834 %
|
||
|
||
Double Excitation Contribution : 3.7166 %
|
||
|
||
||T1||/||T2|| : 5.0898
|
||
|
||
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 | 52 | | 0.969758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.116636 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.044416 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.043206 |
|
||
| 4 5 7 1 | 1 3 1 3 | 66 31 | 11490 | -0.041394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.196248
|
||
|
||
Printed all double excitations greater than 0.038557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8952 %
|
||
|
||
Double Excitation Contribution : 5.1048 %
|
||
|
||
||T1||/||T2|| : 4.3115
|
||
|
||
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 | 53 | | 0.958105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 5 3 3 | 19 33 | 11579 | -0.048728 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.103817 |
|
||
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.047186 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.050552 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.054096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.194828
|
||
|
||
Printed all double excitations greater than 0.045188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6546 %
|
||
|
||
Double Excitation Contribution : 6.3454 %
|
||
|
||
||T1||/||T2|| : 3.8418
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.962505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | -0.062030 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.062843 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.053462 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.154584 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.055629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.193551
|
||
|
||
Printed all double excitations greater than 0.050380
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 52
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1778620055 4.8398713668
|
||
2 0.9012151591 24.5233119509
|
||
3 0.9871043461 26.8604756175
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.135010647701620
|
||
@@ 2 2 -198.411657494027992
|
||
@@ 2 3 -198.325768307039652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2733 % / 0.8069 %
|
||
|
||
||T1||/||T2|| : 9.5697
|
||
|
||
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 | 52 | | 0.980639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.049755 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.021007 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.026657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198917
|
||
|
||
|
||
Printed all double excitations greater than 0.020786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4624 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5206 % / 1.0170 %
|
||
|
||
||T1||/||T2|| : 8.0022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.293047 |
|
||
| 5 6 | 2 1 | 53 | | 0.933077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.046614 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.045237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198456
|
||
|
||
|
||
Printed all double excitations greater than 0.024800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2519 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0661 % / 1.6820 %
|
||
|
||
||T1||/||T2|| : 5.9489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.937738 |
|
||
| 5 6 | 2 1 | 53 | | -0.256207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.071248 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | -0.038629 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | 0.039860 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.080276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.197233
|
||
|
||
|
||
Printed all double excitations greater than 0.033155
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2291871711 6.2365001700
|
||
2 0.9243687351 25.1533528036
|
||
3 1.0116352894 27.5279965396
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.083685482010821
|
||
@@ 3 2 -198.388503918016198
|
||
@@ 3 3 -198.301237363778995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2834 %
|
||
|
||
Double Excitation Contribution : 3.7166 %
|
||
|
||
||T1||/||T2|| : 5.0898
|
||
|
||
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 | 55 | | 0.969758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.116636 |
|
||
| 7 5 1 1 | 7 8 1 3 | 7 36 | 11771 | -0.041394 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.043206 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.044416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.196248
|
||
|
||
Printed all double excitations greater than 0.038557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8952 %
|
||
|
||
Double Excitation Contribution : 5.1048 %
|
||
|
||
||T1||/||T2|| : 4.3115
|
||
|
||
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 | 56 | | 0.958105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.103817 |
|
||
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.047186 |
|
||
| 3 5 5 1 | 4 9 1 3 | 42 37 | 11874 | -0.048728 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.054096 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.050552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.194828
|
||
|
||
Printed all double excitations greater than 0.045188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6546 %
|
||
|
||
Double Excitation Contribution : 6.3454 %
|
||
|
||
||T1||/||T2|| : 3.8418
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.962505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | -0.062030 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.154584 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.055629 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.053462 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.062843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.193551
|
||
|
||
Printed all double excitations greater than 0.050380
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1778620055 4.8398713668
|
||
2 0.9012151591 24.5233119509
|
||
3 0.9871043461 26.8604756175
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.135010647701620
|
||
@@ 3 2 -198.411657494027992
|
||
@@ 3 3 -198.325768307039652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2733 % / 0.8069 %
|
||
|
||
||T1||/||T2|| : 9.5697
|
||
|
||
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 | 55 | | 0.980639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.049755 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.026657 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.021007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198917
|
||
|
||
|
||
Printed all double excitations greater than 0.020786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4624 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5206 % / 1.0170 %
|
||
|
||
||T1||/||T2|| : 8.0022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.293047 |
|
||
| 5 7 | 2 1 | 56 | | 0.933077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.046614 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.045237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198456
|
||
|
||
|
||
Printed all double excitations greater than 0.024800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2519 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0661 % / 1.6820 %
|
||
|
||
||T1||/||T2|| : 5.9489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.937738 |
|
||
| 5 7 | 2 1 | 56 | | -0.256207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.071248 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | -0.038629 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | 0.039860 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.080276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.197233
|
||
|
||
|
||
Printed all double excitations greater than 0.033155
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1037679865 30.0350547584
|
||
2 1.1085950002 30.1664044829
|
||
3 1.1356092801 30.9015004333
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.209104666687722
|
||
@@ 4 2 -198.204277652985240
|
||
@@ 4 3 -198.177263373051034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2489 %
|
||
|
||
Double Excitation Contribution : 2.7511 %
|
||
|
||
||T1||/||T2|| : 5.9455
|
||
|
||
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 | 17 | | 0.341063 |
|
||
| 3 2 | 1 1 | 10 | | -0.341063 |
|
||
| 6 7 | 1 1 | 37 | | 0.607403 |
|
||
| 7 6 | 1 1 | 30 | | -0.607403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.053595 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.053595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.197230
|
||
|
||
Printed all double excitations greater than 0.033173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7926 %
|
||
|
||
Double Excitation Contribution : 3.2074 %
|
||
|
||
||T1||/||T2|| : 5.4934
|
||
|
||
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 | 17 | | 0.294703 |
|
||
| 3 2 | 1 1 | 10 | | 0.294703 |
|
||
| 6 7 | 1 1 | 37 | | 0.629543 |
|
||
| 7 6 | 1 1 | 30 | | 0.629543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.059211 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.059211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.196766
|
||
|
||
Printed all double excitations greater than 0.035819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5426 %
|
||
|
||
Double Excitation Contribution : 7.4574 %
|
||
|
||
||T1||/||T2|| : 3.5227
|
||
|
||
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 | 17 | | -0.620617 |
|
||
| 3 2 | 1 1 | 10 | | -0.620617 |
|
||
| 6 7 | 1 1 | 37 | | 0.277430 |
|
||
| 7 6 | 1 1 | 30 | | 0.277430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.070759 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.070759 |
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.116546 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.116546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.192398
|
||
|
||
Printed all double excitations greater than 0.054617
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0687856366 29.0831365963
|
||
2 1.1045647197 30.0567349736
|
||
3 1.1329001887 30.8277823064
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.244087016529562
|
||
@@ 4 2 -198.208307933414659
|
||
@@ 4 3 -198.179972464449776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1956 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2418 % / 0.5626 %
|
||
|
||
||T1||/||T2|| : 11.1051
|
||
|
||
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 | 17 | | 0.437274 |
|
||
| 3 2 | 1 1 | 10 | | 0.437274 |
|
||
| 6 7 | 1 1 | 37 | | 0.550703 |
|
||
| 7 6 | 1 1 | 30 | | 0.550703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.018685 |
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.020085 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.018685 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.020085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199194
|
||
|
||
|
||
Printed all double excitations greater than 0.017937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9734 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3016 % / 0.7250 %
|
||
|
||
||T1||/||T2|| : 9.8189
|
||
|
||
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 | 17 | | 0.346043 |
|
||
| 3 2 | 1 1 | 10 | | -0.346043 |
|
||
| 6 7 | 1 1 | 37 | | 0.611669 |
|
||
| 7 6 | 1 1 | 30 | | -0.611669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.025112 |
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.026934 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.025112 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.026934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.198971
|
||
|
||
|
||
Printed all double excitations greater than 0.020264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6474 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3484 % / 2.0042 %
|
||
|
||
||T1||/||T2|| : 5.3692
|
||
|
||
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 | 17 | | -0.546179 |
|
||
| 3 2 | 1 1 | 10 | | -0.546179 |
|
||
| 6 7 | 1 1 | 37 | | 0.429122 |
|
||
| 7 6 | 1 1 | 30 | | 0.429122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.053520 |
|
||
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.053520 |
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.039832 |
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.042451 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.039832 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.042451 |
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.057947 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.057947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.196619
|
||
|
||
|
||
Printed all double excitations greater than 0.036620
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20313
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6257549417 17.0276581401
|
||
2 0.9677173695 26.3329291484
|
||
3 1.0405298112 28.3142564733
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.687117711447996
|
||
@@ 5 2 -198.345155283644431
|
||
@@ 5 3 -198.272342841999574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9253 %
|
||
|
||
Double Excitation Contribution : 3.0747 %
|
||
|
||
||T1||/||T2|| : 5.6146
|
||
|
||
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 | 83 | | 0.203645 |
|
||
| 3 7 | 1 1 | 90 | | 0.203645 |
|
||
| 5 1 | 1 3 | 29 | | 0.925222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.088287 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.037617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.196901
|
||
|
||
Printed all double excitations greater than 0.035070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6904 %
|
||
|
||
Double Excitation Contribution : 4.3096 %
|
||
|
||
||T1||/||T2|| : 4.7121
|
||
|
||
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 | 83 | | -0.689874 |
|
||
| 3 7 | 1 1 | 90 | | 0.689874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.080743 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.080743 |
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.065485 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.065485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.195643
|
||
|
||
Printed all double excitations greater than 0.041519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3365 %
|
||
|
||
Double Excitation Contribution : 5.6635 %
|
||
|
||
||T1||/||T2|| : 4.0813
|
||
|
||
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 | 83 | | 0.598397 |
|
||
| 3 7 | 1 1 | 90 | | 0.598397 |
|
||
| 5 1 | 1 3 | 29 | | -0.221993 |
|
||
| 5 1 | 2 3 | 30 | | -0.352120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.092483 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.092483 |
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.061896 |
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.050766 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.050766 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.061896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.194254
|
||
|
||
Printed all double excitations greater than 0.047596
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40530
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3594023837 9.7798363493
|
||
2 0.9068248580 24.6759596212
|
||
3 0.9436040746 25.6767730167
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.953470269437503
|
||
@@ 5 2 -198.406047795191881
|
||
@@ 5 3 -198.369268578532854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1328 % / 0.3634 %
|
||
|
||
||T1||/||T2|| : 14.1614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.978913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014791 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.199503
|
||
|
||
|
||
Printed all double excitations greater than 0.014088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5168 % / 0.6928 %
|
||
|
||
||T1||/||T2|| : 9.0371
|
||
|
||
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 | 83 | | 0.678824 |
|
||
| 3 7 | 1 1 | 90 | | 0.678824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.037029 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.037029 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.032133 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.032133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.198787
|
||
|
||
|
||
Printed all double excitations greater than 0.021997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5495 % / 0.9391 %
|
||
|
||
||T1||/||T2|| : 8.1349
|
||
|
||
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 | 83 | | 0.695908 |
|
||
| 3 7 | 1 1 | 90 | | -0.695908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.038882 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.038882 |
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | 0.026173 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | -0.026173 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.036310 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.036310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198506
|
||
|
||
|
||
Printed all double excitations greater than 0.024402
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3954795890 10.7615470444
|
||
2 0.8396507165 22.8480582478
|
||
3 1.0566246668 28.7522197741
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.917393064120688
|
||
@@ 6 2 -198.473221936694557
|
||
@@ 6 3 -198.256247986354168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9182 %
|
||
|
||
Double Excitation Contribution : 5.0818 %
|
||
|
||
||T1||/||T2|| : 4.3218
|
||
|
||
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 | 22 | | 0.963485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.150310 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.052858 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.049463 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.058258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.194852
|
||
|
||
Printed all double excitations greater than 0.045086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3209 %
|
||
|
||
Double Excitation Contribution : 4.6791 %
|
||
|
||
||T1||/||T2|| : 4.5135
|
||
|
||
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 | 53 | | 0.969578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.113341 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.047305 |
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.045494 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060279 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046236 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.045857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.195265
|
||
|
||
Printed all double excitations greater than 0.043263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1718 %
|
||
|
||
Double Excitation Contribution : 3.8282 %
|
||
|
||
||T1||/||T2|| : 5.0122
|
||
|
||
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 | 54 | | 0.880215 |
|
||
| 5 2 | 2 1 | 23 | | -0.422367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.078244 |
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.044265 |
|
||
| 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.045586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.196134
|
||
|
||
Printed all double excitations greater than 0.039131
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3552027050 9.6655572777
|
||
2 0.8194840023 22.2992940401
|
||
3 1.0436791017 28.3999530287
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.957669948174441
|
||
@@ 6 2 -198.493388650869832
|
||
@@ 6 3 -198.269193551439912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2780 % / 1.0103 %
|
||
|
||
||T1||/||T2|| : 8.7537
|
||
|
||
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 | 22 | | 0.980231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.061176 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.024741 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.024232 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.028724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198708
|
||
|
||
|
||
Printed all double excitations greater than 0.022700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6154 % / 1.0365 %
|
||
|
||
||T1||/||T2|| : 7.7158
|
||
|
||
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 | 53 | | 0.980554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.054914 |
|
||
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.051921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198341
|
||
|
||
|
||
Printed all double excitations greater than 0.025706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6611 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4297 % / 0.9092 %
|
||
|
||
||T1||/||T2|| : 8.5842
|
||
|
||
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 | 54 | | 0.833703 |
|
||
| 5 2 | 2 1 | 23 | | -0.529799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.033136 |
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.024797 |
|
||
| 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.038313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198657
|
||
|
||
|
||
Printed all double excitations greater than 0.023142
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3954795890 10.7615470444
|
||
2 0.8396507165 22.8480582478
|
||
3 1.0566246668 28.7522197741
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.917393064120688
|
||
@@ 7 2 -198.473221936694557
|
||
@@ 7 3 -198.256247986354168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9182 %
|
||
|
||
Double Excitation Contribution : 5.0818 %
|
||
|
||
||T1||/||T2|| : 4.3218
|
||
|
||
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 | 25 | | 0.963485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.150310 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.052858 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.049463 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.058258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.194852
|
||
|
||
Printed all double excitations greater than 0.045086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3209 %
|
||
|
||
Double Excitation Contribution : 4.6791 %
|
||
|
||
||T1||/||T2|| : 4.5135
|
||
|
||
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 | 56 | | 0.969578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.113341 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.047305 |
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.045494 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060279 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.045857 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.195265
|
||
|
||
Printed all double excitations greater than 0.043263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1718 %
|
||
|
||
Double Excitation Contribution : 3.8282 %
|
||
|
||
||T1||/||T2|| : 5.0122
|
||
|
||
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 | 57 | | 0.880215 |
|
||
| 5 3 | 2 1 | 26 | | -0.422367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.078244 |
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.044265 |
|
||
| 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.045586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.196134
|
||
|
||
Printed all double excitations greater than 0.039131
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3552027050 9.6655572777
|
||
2 0.8194840023 22.2992940401
|
||
3 1.0436791017 28.3999530287
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.957669948174470
|
||
@@ 7 2 -198.493388650869832
|
||
@@ 7 3 -198.269193551439912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2780 % / 1.0103 %
|
||
|
||
||T1||/||T2|| : 8.7537
|
||
|
||
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 | 25 | | 0.980231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.061176 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.024741 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.024232 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.028724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198708
|
||
|
||
|
||
Printed all double excitations greater than 0.022700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6154 % / 1.0365 %
|
||
|
||
||T1||/||T2|| : 7.7158
|
||
|
||
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 | 56 | | 0.980554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.054914 |
|
||
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.051921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198341
|
||
|
||
|
||
Printed all double excitations greater than 0.025706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6611 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4297 % / 0.9092 %
|
||
|
||
||T1||/||T2|| : 8.5842
|
||
|
||
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 | 57 | | 0.833703 |
|
||
| 5 3 | 2 1 | 26 | | -0.529799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.033136 |
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.024797 |
|
||
| 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.038313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198657
|
||
|
||
|
||
Printed all double excitations greater than 0.023142
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9668185731 26.3084716531
|
||
2 0.9677182487 26.3329530728
|
||
3 1.2745295628 34.6817136212
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.346054080087157
|
||
@@ 8 2 -198.345154404439512
|
||
@@ 8 3 -198.038343090321803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8697 %
|
||
|
||
Double Excitation Contribution : 4.1303 %
|
||
|
||
||T1||/||T2|| : 4.8178
|
||
|
||
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 | 37 | | -0.690036 |
|
||
| 3 6 | 1 1 | 30 | | 0.690068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.080326 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.080322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.195826
|
||
|
||
Printed all double excitations greater than 0.040646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6904 %
|
||
|
||
Double Excitation Contribution : 4.3096 %
|
||
|
||
||T1||/||T2|| : 4.7121
|
||
|
||
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 | 37 | | 0.689817 |
|
||
| 3 6 | 1 1 | 30 | | 0.689932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.080746 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.080733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.195643
|
||
|
||
Printed all double excitations greater than 0.041519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8259 %
|
||
|
||
Double Excitation Contribution : 6.1741 %
|
||
|
||
||T1||/||T2|| : 3.8983
|
||
|
||
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 | 17 | | 0.684627 |
|
||
| 7 2 | 1 1 | 10 | | 0.683954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.050304 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.050350 |
|
||
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.107260 |
|
||
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.107374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.193727
|
||
|
||
Printed all double excitations greater than 0.049696
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9436049140 25.6767958582
|
||
2 0.9673623205 26.3232677738
|
||
3 1.2604225817 34.2978431383
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.369267739123018
|
||
@@ 8 2 -198.345510332638298
|
||
@@ 8 3 -198.052450071426847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5495 % / 0.9391 %
|
||
|
||
||T1||/||T2|| : 8.1350
|
||
|
||
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 | 37 | | 0.695909 |
|
||
| 3 6 | 1 1 | 30 | | 0.695906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.038880 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.038880 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.036308 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.036308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198506
|
||
|
||
|
||
Printed all double excitations greater than 0.024402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3166 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6170 % / 1.0663 %
|
||
|
||
||T1||/||T2|| : 7.6423
|
||
|
||
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 | 37 | | -0.698838 |
|
||
| 3 6 | 1 1 | 30 | | 0.698838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.040698 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.040699 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.038032 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.038033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198309
|
||
|
||
|
||
Printed all double excitations greater than 0.025949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3613 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0225 % / 1.6162 %
|
||
|
||
||T1||/||T2|| : 6.0744
|
||
|
||
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 | 17 | | 0.694945 |
|
||
| 7 2 | 1 1 | 10 | | 0.694942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.050500 |
|
||
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.055282 |
|
||
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.050501 |
|
||
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.055283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.197344
|
||
|
||
|
||
Printed all double excitations greater than 0.032488
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 95
|
||
Number of t2 amplitudes : 20492
|
||
Total number of amplitudes in ccsd : 20587
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.3128726531559494
|
||
Iter. 1: Coupled cluster CCSD energy : -199.3007404600695622
|
||
Iter. 2: Coupled cluster CCSD energy : -199.3087137410165610
|
||
Iter. 3: Coupled cluster CCSD energy : -199.3104260689306670
|
||
Iter. 4: Coupled cluster CCSD energy : -199.3105566934781052
|
||
Iter. 5: Coupled cluster CCSD energy : -199.3105826700168564
|
||
Iter. 6: Coupled cluster CCSD energy : -199.3105685143784740
|
||
Iter. 7: Coupled cluster CCSD energy : -199.3105645076916517
|
||
Iter. 8: Coupled cluster CCSD energy : -199.3105635733977579
|
||
Iter. 9: Coupled cluster CCSD energy : -199.3105632929735123
|
||
Iter. 10: Coupled cluster CCSD energy : -199.3105632426556610
|
||
Iter. 11: Coupled cluster CCSD energy : -199.3105632046308244
|
||
Iter. 12: Coupled cluster CCSD energy : -199.3105632020535722
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.310563202054
|
||
Final 2-norm of the CC vector function: 1.78464538D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7590257569
|
||
|
||
Total RSTAR energy: -199.3128726532
|
||
|
||
Total CCSD energy: -199.3105632021
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 20587
|
||
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 0.6281225195 17.0920832087
|
||
2 0.6365800050 17.3222230957
|
||
3 0.9710203182 26.4228069547
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.682440682567346
|
||
@@ 1 2 -198.673983197080730
|
||
@@ 1 3 -198.339542883836600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3040 %
|
||
|
||
Double Excitation Contribution : 99.6960 %
|
||
|
||
||T1||/||T2|| : 0.0552
|
||
|
||
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 | 40 | | -0.015066 |
|
||
| 3 3 | 1 1 | 47 | | 0.015066 |
|
||
| 6 6 | 1 1 | 82 | | 0.034315 |
|
||
| 7 7 | 1 1 | 89 | | -0.034315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.613350 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.613350 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.290247 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.290247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.011026
|
||
|
||
Printed all double excitations greater than 0.199696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1133 %
|
||
|
||
Double Excitation Contribution : 98.8867 %
|
||
|
||
||T1||/||T2|| : 0.1061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.088076 |
|
||
| 6 6 | 1 1 | 82 | | -0.034491 |
|
||
| 7 7 | 1 1 | 89 | | -0.034491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.603906 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.603906 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.301436 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.301436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.021103
|
||
|
||
Printed all double excitations greater than 0.198884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.2633 %
|
||
|
||
Double Excitation Contribution : 20.7367 %
|
||
|
||
||T1||/||T2|| : 1.9551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | -0.858367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | -0.112785 |
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.334287 |
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | 0.121958 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.121189 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.121189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.178060
|
||
|
||
Printed all double excitations greater than 0.091075
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 41079
|
||
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 0.9243484700 25.1528013599
|
||
2 1.0083007240 27.4372584003
|
||
3 1.0646219529 28.9698369988
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.386214732095567
|
||
@@ 1 2 -198.302262478042394
|
||
@@ 1 3 -198.245941249149126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2191 % / 1.4420 %
|
||
|
||
||T1||/||T2|| : 7.6942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.937481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.051413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9389
|
||
|
||
|
||
Printed all single excitations greater than 0.198332
|
||
|
||
|
||
Printed all double excitations greater than 0.025777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1228 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3064 % / 0.5707 %
|
||
|
||
||T1||/||T2|| : 10.6302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.438572 |
|
||
| 2 2 | 1 1 | 40 | | 0.414021 |
|
||
| 3 3 | 1 1 | 47 | | 0.414021 |
|
||
| 6 6 | 1 1 | 82 | | 0.444965 |
|
||
| 7 7 | 1 1 | 89 | | 0.444965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.004579 |
|
||
| 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.007501 |
|
||
| 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.006576 |
|
||
| 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | 0.006087 |
|
||
| 2 1 2 1 | 1 2 1 3 | 40 28 | (-) 808 | -0.004293 |
|
||
| 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.007501 |
|
||
| 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.006576 |
|
||
| 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | 0.006087 |
|
||
| 3 1 3 1 | 1 2 1 3 | 47 28 | (-) 1109 | -0.004293 |
|
||
| 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | 0.005185 |
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.014079 |
|
||
| 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | -0.006413 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | 0.003849 |
|
||
| 6 1 6 1 | 1 1 1 2 | 82 14 | (-) 3335 | 0.003819 |
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | (+) 3348 | -0.009008 |
|
||
| 6 1 6 1 | 1 2 1 3 | 82 28 | (+) 3349 | 0.006568 |
|
||
| 6 1 6 1 | 1 2 1 3 | 82 28 | (-) 3349 | -0.004598 |
|
||
| 7 1 7 1 | 1 1 1 2 | 89 14 | (-) 3930 | 0.003819 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | (+) 3943 | -0.009008 |
|
||
| 7 1 7 1 | 1 2 1 3 | 89 28 | (+) 3944 | 0.006568 |
|
||
| 7 1 7 1 | 1 2 1 3 | 89 28 | (-) 3944 | -0.004598 |
|
||
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.010692 |
|
||
| 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | -0.003958 |
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | (+) 3361 | -0.005784 |
|
||
| 6 2 6 2 | 1 3 1 1 | 82 42 | (-) 3363 | 0.003794 |
|
||
| 7 2 7 2 | 1 1 1 1 | 89 40 | (+) 3956 | -0.012485 |
|
||
| 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | -0.003958 |
|
||
| 6 3 6 3 | 1 1 1 1 | 82 47 | (+) 3368 | -0.012485 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | (+) 3963 | -0.005784 |
|
||
| 7 3 7 3 | 1 3 1 1 | 89 49 | (-) 3965 | 0.003794 |
|
||
| 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | -0.004133 |
|
||
| 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | -0.004133 |
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.014050 |
|
||
| 6 2 5 1 | 1 2 2 3 | 45 16 | (-) 5566 | -0.003933 |
|
||
| 5 2 6 1 | 1 1 1 2 | 52 8 | (-) 5894 | -0.005938 |
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.012883 |
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.015017 |
|
||
| 5 2 6 1 | 2 1 1 3 | 53 15 | (+) 5953 | 0.003987 |
|
||
| 5 2 6 1 | 2 1 1 3 | 53 15 | (-) 5953 | -0.005254 |
|
||
| 5 2 6 1 | 1 2 1 3 | 52 16 | (-) 5902 | 0.005217 |
|
||
| 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.008149 |
|
||
| 5 1 6 2 | 1 3 1 1 | 52 24 | (-) 5910 | -0.004032 |
|
||
| 5 4 6 3 | 1 1 1 1 | 52 35 | (-) 5921 | 0.004032 |
|
||
| 5 6 6 5 | 1 1 1 2 | 52 45 | (-) 5931 | -0.006070 |
|
||
| 5 5 6 6 | 2 1 1 1 | 53 52 | (-) 5990 | 0.004152 |
|
||
| 7 3 5 1 | 1 2 2 3 | 45 16 | (-) 7912 | -0.003933 |
|
||
| 5 3 7 1 | 1 1 1 2 | 55 8 | (-) 8399 | -0.005938 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.012883 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.015017 |
|
||
| 5 3 7 1 | 2 1 1 3 | 56 15 | (+) 8461 | 0.003987 |
|
||
| 5 3 7 1 | 2 1 1 3 | 56 15 | (-) 8461 | -0.005254 |
|
||
| 5 3 7 1 | 1 2 1 3 | 55 16 | (-) 8407 | 0.005217 |
|
||
| 5 4 7 2 | 1 1 1 1 | 55 22 | (-) 8413 | 0.004032 |
|
||
| 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.008149 |
|
||
| 5 1 7 3 | 1 3 1 1 | 55 27 | (-) 8418 | 0.004032 |
|
||
| 5 7 7 5 | 1 1 1 2 | 55 45 | (-) 8436 | -0.006070 |
|
||
| 5 5 7 7 | 2 1 1 1 | 56 55 | (-) 8501 | 0.004152 |
|
||
| 6 3 7 2 | 1 1 1 1 | 37 10 | (+) 9928 | 0.006862 |
|
||
| 7 2 6 3 | 1 1 1 1 | 30 17 | (+) 9704 | 0.006862 |
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.014699 |
|
||
| 5 5 1 1 | 1 2 3 2 | 29 16 | (-) 10620 | 0.006180 |
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.016366 |
|
||
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 11116 | 0.005957 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | 0.012262 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.015226 |
|
||
| 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 11131 | -0.005322 |
|
||
| 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 11131 | 0.006665 |
|
||
| 7 5 3 1 | 1 1 1 2 | 50 15 | (-) 11438 | 0.005957 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | 0.012262 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.015226 |
|
||
| 7 5 3 1 | 1 2 1 3 | 50 30 | (+) 11453 | -0.005322 |
|
||
| 7 5 3 1 | 1 2 1 3 | 50 30 | (-) 11453 | 0.006665 |
|
||
| 1 5 5 1 | 1 1 2 3 | 70 29 | (-) 12642 | -0.014592 |
|
||
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.006876 |
|
||
| 2 5 6 1 | 1 1 1 2 | 83 15 | (-) 13616 | 0.008125 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.015159 |
|
||
| 2 5 6 1 | 1 2 1 3 | 83 30 | (-) 13631 | 0.007995 |
|
||
| 3 5 7 1 | 1 1 1 2 | 90 15 | (-) 14218 | 0.008125 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.015159 |
|
||
| 3 5 7 1 | 1 2 1 3 | 90 30 | (-) 14233 | 0.007995 |
|
||
| 7 6 3 2 | 1 1 1 1 | 50 43 | (+) 11466 | -0.005437 |
|
||
| 2 1 6 5 | 1 1 1 2 | 83 70 | (+) 13671 | -0.004379 |
|
||
| 2 1 6 5 | 2 1 1 2 | 84 70 | (-) 13754 | 0.004375 |
|
||
| 3 1 7 5 | 1 1 1 2 | 90 70 | (+) 14273 | -0.004379 |
|
||
| 3 1 7 5 | 2 1 1 2 | 91 70 | (-) 14363 | 0.004375 |
|
||
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.008764 |
|
||
| 5 6 2 1 | 1 1 1 2 | 22 8 | (-) 15093 | -0.004524 |
|
||
| 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.009826 |
|
||
| 2 5 5 2 | 1 1 2 1 | 46 22 | (-) 15911 | 0.006747 |
|
||
| 5 7 3 1 | 1 1 1 2 | 25 8 | (-) 17508 | -0.004524 |
|
||
| 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.009826 |
|
||
| 3 5 5 3 | 1 1 2 1 | 46 25 | (-) 18260 | 0.006747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.199121
|
||
|
||
|
||
Printed all double excitations greater than 0.003746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0867 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1831 % / 0.7302 %
|
||
|
||
||T1||/||T2|| : 10.4161
|
||
|
||
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 | 40 | | 0.466166 |
|
||
| 3 3 | 1 1 | 47 | | -0.466166 |
|
||
| 6 6 | 1 1 | 82 | | 0.525874 |
|
||
| 7 7 | 1 1 | 89 | | -0.525874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.020371 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.019558 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.019558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199085
|
||
|
||
|
||
Printed all double excitations greater than 0.019113
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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 0.2261233633 6.1531297188
|
||
2 0.9325666823 25.3764302947
|
||
3 1.0262991450 27.9270203488
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.084439838710693
|
||
@@ 2 2 -198.377996519707665
|
||
@@ 2 3 -198.284264057060170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8770 %
|
||
|
||
Double Excitation Contribution : 5.1230 %
|
||
|
||
||T1||/||T2|| : 4.3035
|
||
|
||
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 | 52 | | 0.962039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.159187 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.046911 |
|
||
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.046791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194810
|
||
|
||
Printed all double excitations greater than 0.045268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7106 %
|
||
|
||
Double Excitation Contribution : 5.2894 %
|
||
|
||
||T1||/||T2|| : 4.2315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.198232 |
|
||
| 5 6 | 2 1 | 53 | | 0.939984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.058185 |
|
||
| 6 5 5 5 | 7 7 1 2 | 44 74 | 5008 | -0.047461 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.084086 |
|
||
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.048003 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.057087 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.047803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.194639
|
||
|
||
Printed all double excitations greater than 0.045997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2968 %
|
||
|
||
Double Excitation Contribution : 7.7032 %
|
||
|
||
||T1||/||T2|| : 3.4614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.940700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.060089 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | -0.064237 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.178446 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.058542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.192142
|
||
|
||
Printed all double excitations greater than 0.055509
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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 0.1746415185 4.7522374597
|
||
2 0.9043873804 24.6096324832
|
||
3 1.0024507193 27.2780716741
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.135921683524685
|
||
@@ 2 2 -198.406175821636253
|
||
@@ 2 3 -198.308112482764045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1971 % / 1.0656 %
|
||
|
||
||T1||/||T2|| : 8.8426
|
||
|
||
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 | 52 | | 0.978827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.062975 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.031047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198733
|
||
|
||
|
||
Printed all double excitations greater than 0.022475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5289 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3294 % / 1.1417 %
|
||
|
||
||T1||/||T2|| : 8.1840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.376043 |
|
||
| 5 6 | 2 1 | 53 | | 0.901067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.027487 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.033925 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.039372 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.026858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198523
|
||
|
||
|
||
Printed all double excitations greater than 0.024258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7408 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7446 % / 2.5145 %
|
||
|
||
||T1||/||T2|| : 5.4482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.896850 |
|
||
| 5 6 | 2 1 | 53 | | -0.338960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.059070 |
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.076568 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.093541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.196714
|
||
|
||
|
||
Printed all double excitations greater than 0.036106
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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 0.2261233633 6.1531297188
|
||
2 0.9325666823 25.3764302947
|
||
3 1.0262991450 27.9270203488
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.084439838710722
|
||
@@ 3 2 -198.377996519707693
|
||
@@ 3 3 -198.284264057060170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8770 %
|
||
|
||
Double Excitation Contribution : 5.1230 %
|
||
|
||
||T1||/||T2|| : 4.3035
|
||
|
||
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 | 55 | | 0.962039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.046791 |
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.159187 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.046911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194810
|
||
|
||
Printed all double excitations greater than 0.045268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7106 %
|
||
|
||
Double Excitation Contribution : 5.2894 %
|
||
|
||
||T1||/||T2|| : 4.2315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.198232 |
|
||
| 5 7 | 2 1 | 56 | | 0.939984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.058185 |
|
||
| 5 5 7 5 | 3 11 1 2 | 57 78 | 5293 | -0.047461 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.084086 |
|
||
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.048003 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.047803 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.057087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.194639
|
||
|
||
Printed all double excitations greater than 0.045997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2968 %
|
||
|
||
Double Excitation Contribution : 7.7032 %
|
||
|
||
||T1||/||T2|| : 3.4614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.940700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.060089 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | -0.064237 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.178446 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.058542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.192142
|
||
|
||
Printed all double excitations greater than 0.055509
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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 0.1746415185 4.7522374597
|
||
2 0.9043873804 24.6096324832
|
||
3 1.0024507193 27.2780716741
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.135921683524685
|
||
@@ 3 2 -198.406175821636253
|
||
@@ 3 3 -198.308112482764045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1971 % / 1.0656 %
|
||
|
||
||T1||/||T2|| : 8.8426
|
||
|
||
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 | 55 | | 0.978827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.062975 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.031047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198733
|
||
|
||
|
||
Printed all double excitations greater than 0.022475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5289 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3294 % / 1.1417 %
|
||
|
||
||T1||/||T2|| : 8.1840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.376043 |
|
||
| 5 7 | 2 1 | 56 | | 0.901067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.027487 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.033925 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.039372 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.026858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198523
|
||
|
||
|
||
Printed all double excitations greater than 0.024258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7408 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7446 % / 2.5145 %
|
||
|
||
||T1||/||T2|| : 5.4482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.896850 |
|
||
| 5 7 | 2 1 | 56 | | -0.338960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.059070 |
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.076568 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.093541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.196714
|
||
|
||
|
||
Printed all double excitations greater than 0.036106
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
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 0.6281225009 17.0920827020
|
||
2 1.1013472071 29.9691820007
|
||
3 1.1040685266 30.0432328712
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.682440701188909
|
||
@@ 4 2 -198.209215994963017
|
||
@@ 4 3 -198.206494675461300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1581 %
|
||
|
||
Double Excitation Contribution : 99.8419 %
|
||
|
||
||T1||/||T2|| : 0.0398
|
||
|
||
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 | 17 | | 0.010862 |
|
||
| 3 2 | 1 1 | 10 | | 0.010862 |
|
||
| 6 7 | 1 1 | 37 | | -0.024748 |
|
||
| 7 6 | 1 1 | 30 | | -0.024748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.884815 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.418719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.007952
|
||
|
||
Printed all double excitations greater than 0.199842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9310 %
|
||
|
||
Double Excitation Contribution : 3.0690 %
|
||
|
||
||T1||/||T2|| : 5.6200
|
||
|
||
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 | 17 | | 0.426875 |
|
||
| 3 2 | 1 1 | 10 | | -0.426875 |
|
||
| 6 7 | 1 1 | 37 | | 0.548972 |
|
||
| 7 6 | 1 1 | 30 | | -0.548972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.042076 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.042076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.196907
|
||
|
||
Printed all double excitations greater than 0.035037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2411 %
|
||
|
||
Double Excitation Contribution : 5.7589 %
|
||
|
||
||T1||/||T2|| : 4.0453
|
||
|
||
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 | 17 | | 0.425414 |
|
||
| 3 2 | 1 1 | 10 | | 0.425414 |
|
||
| 6 7 | 1 1 | 37 | | 0.537945 |
|
||
| 7 6 | 1 1 | 30 | | 0.537945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.139201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.194156
|
||
|
||
Printed all double excitations greater than 0.047995
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
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 0.6115946005 16.6423356545
|
||
2 1.0646232518 28.9698723427
|
||
3 1.0917005046 29.7066818720
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.698968601569845
|
||
@@ 4 2 -198.245939950285901
|
||
@@ 4 3 -198.218862697484951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1230 % / 99.2745 %
|
||
|
||
||T1||/||T2|| : 0.0779
|
||
|
||
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 | 17 | | 0.017343 |
|
||
| 3 2 | 1 1 | 10 | | -0.017343 |
|
||
| 6 7 | 1 1 | 37 | | -0.049614 |
|
||
| 7 6 | 1 1 | 30 | | 0.049614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.903249 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.368474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.015523
|
||
|
||
|
||
Printed all double excitations greater than 0.199397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0867 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1834 % / 0.7299 %
|
||
|
||
||T1||/||T2|| : 10.4162
|
||
|
||
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 | 17 | | 0.466166 |
|
||
| 3 2 | 1 1 | 10 | | 0.466166 |
|
||
| 6 7 | 1 1 | 37 | | 0.525874 |
|
||
| 7 6 | 1 1 | 30 | | 0.525874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.019539 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.019539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199085
|
||
|
||
|
||
Printed all double excitations greater than 0.019113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1634 % / 7.2750 %
|
||
|
||
||T1||/||T2|| : 3.5276
|
||
|
||
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 | 17 | | 0.455662 |
|
||
| 3 2 | 1 1 | 10 | | -0.455662 |
|
||
| 6 7 | 1 1 | 37 | | 0.504025 |
|
||
| 7 6 | 1 1 | 30 | | -0.504025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.079974 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.228951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.192418
|
||
|
||
|
||
Printed all double excitations greater than 0.054547
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20313
|
||
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 0.6225732343 16.9410794771
|
||
2 0.9747577205 26.5245068440
|
||
3 1.0525204777 28.6405391071
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.687989967764366
|
||
@@ 5 2 -198.335805481559476
|
||
@@ 5 3 -198.258042724370256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6118 %
|
||
|
||
Double Excitation Contribution : 4.3882 %
|
||
|
||
||T1||/||T2|| : 4.6678
|
||
|
||
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 | 83 | | 0.202577 |
|
||
| 3 7 | 1 1 | 90 | | 0.202577 |
|
||
| 5 1 | 1 3 | 29 | | 0.917376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.117410 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.046677 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.046677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.195563
|
||
|
||
Printed all double excitations greater than 0.041896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3038 %
|
||
|
||
Double Excitation Contribution : 4.6962 %
|
||
|
||
||T1||/||T2|| : 4.5049
|
||
|
||
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 | 83 | | -0.685454 |
|
||
| 3 7 | 1 1 | 90 | | 0.685454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.075319 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.075319 |
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.062245 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.062245 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.048107 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.048107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.195247
|
||
|
||
Printed all double excitations greater than 0.043341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2553 %
|
||
|
||
Double Excitation Contribution : 11.7447 %
|
||
|
||
||T1||/||T2|| : 2.7413
|
||
|
||
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 | 83 | | 0.558946 |
|
||
| 3 7 | 1 1 | 90 | | 0.558946 |
|
||
| 5 1 | 1 2 | 15 | | -0.257919 |
|
||
| 5 1 | 1 3 | 29 | | -0.204479 |
|
||
| 5 1 | 2 3 | 30 | | -0.373246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.075825 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.075825 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.096657 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.158883 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.158883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.187889
|
||
|
||
Printed all double excitations greater than 0.068541
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40530
|
||
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 0.3469960577 9.4422430461
|
||
2 0.6901126476 18.7789204025
|
||
3 0.6926579272 18.8481809826
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.963567144326817
|
||
@@ 5 2 -198.620450554436161
|
||
@@ 5 3 -198.617905274873920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1200 % / 0.4551 %
|
||
|
||
||T1||/||T2|| : 13.1476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.977742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004015 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009407 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011552 |
|
||
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008049 |
|
||
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005314 |
|
||
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004129 |
|
||
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003217 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008421 |
|
||
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008421 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003467 |
|
||
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013768 |
|
||
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.004635 |
|
||
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004607 |
|
||
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004607 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.013491 |
|
||
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.006532 |
|
||
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005465 |
|
||
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006340 |
|
||
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006340 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009993 |
|
||
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005621 |
|
||
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003385 |
|
||
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003385 |
|
||
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.010428 |
|
||
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.008921 |
|
||
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006386 |
|
||
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003740 |
|
||
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008258 |
|
||
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004751 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004290 |
|
||
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004194 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005582 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006949 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003139 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003700 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003853 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006418 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003853 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006418 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004290 |
|
||
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004194 |
|
||
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003914 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005582 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006949 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003139 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003700 |
|
||
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003155 |
|
||
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005704 |
|
||
| 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | -0.003133 |
|
||
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.005101 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.004934 |
|
||
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003336 |
|
||
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005149 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003501 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004528 |
|
||
| 2 2 6 2 | 4 3 1 1 | 86 42 | (+) 4022 | 0.003036 |
|
||
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003708 |
|
||
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003336 |
|
||
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005149 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003501 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004528 |
|
||
| 1 3 5 3 | 10 3 2 1 | 79 49 | (+) 4687 | 0.003036 |
|
||
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003708 |
|
||
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | 0.003577 |
|
||
| 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003218 |
|
||
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003288 |
|
||
| 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | 0.003217 |
|
||
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.006391 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003890 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005480 |
|
||
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003078 |
|
||
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004386 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003737 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004723 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004513 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003455 |
|
||
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003389 |
|
||
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007942 |
|
||
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010252 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003890 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005480 |
|
||
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003078 |
|
||
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004386 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003737 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004723 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004513 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003455 |
|
||
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003389 |
|
||
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007942 |
|
||
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010252 |
|
||
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003262 |
|
||
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003262 |
|
||
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007918 |
|
||
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003065 |
|
||
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003065 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004410 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004099 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009331 |
|
||
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003061 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004978 |
|
||
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003484 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005373 |
|
||
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003665 |
|
||
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005502 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006023 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004198 |
|
||
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003262 |
|
||
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003262 |
|
||
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003065 |
|
||
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007918 |
|
||
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003065 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004410 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004099 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009331 |
|
||
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003061 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004978 |
|
||
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003484 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005373 |
|
||
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003665 |
|
||
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005502 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006023 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.199424
|
||
|
||
|
||
Printed all double excitations greater than 0.003034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1195 % / 98.6287 %
|
||
|
||
||T1||/||T2|| : 0.1126
|
||
|
||
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 | 83 | | -0.072959 |
|
||
| 3 7 | 1 1 | 90 | | 0.072959 |
|
||
| 6 2 | 1 1 | 43 | | 0.026106 |
|
||
| 7 3 | 1 1 | 50 | | -0.026106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.689578 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.689578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.022377
|
||
|
||
|
||
Printed all double excitations greater than 0.198744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7392 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1149 % / 98.1459 %
|
||
|
||
||T1||/||T2|| : 0.1330
|
||
|
||
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 | 83 | | -0.081439 |
|
||
| 3 7 | 1 1 | 90 | | -0.081439 |
|
||
| 5 1 | 1 2 | 15 | | -0.036038 |
|
||
| 5 1 | 1 3 | 29 | | -0.034803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.687739 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.687739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.026376
|
||
|
||
|
||
Printed all double excitations greater than 0.198253
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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 0.3805700538 10.3558379539
|
||
2 0.8495947700 23.1186497085
|
||
3 0.9554856374 26.0000867860
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.929993148210940
|
||
@@ 6 2 -198.460968432082467
|
||
@@ 6 3 -198.355077564667567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2565 %
|
||
|
||
Double Excitation Contribution : 9.7435 %
|
||
|
||
||T1||/||T2|| : 3.0436
|
||
|
||
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 | 22 | | 0.938676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.251721 |
|
||
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.064837 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.063919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.190007
|
||
|
||
Printed all double excitations greater than 0.062429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3292 %
|
||
|
||
Double Excitation Contribution : 4.6708 %
|
||
|
||
||T1||/||T2|| : 4.5177
|
||
|
||
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 | 53 | | 0.965763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.105364 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.053341 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.047426 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.052210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.195273
|
||
|
||
Printed all double excitations greater than 0.043224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.3578 %
|
||
|
||
Double Excitation Contribution : 88.6422 %
|
||
|
||
||T1||/||T2|| : 0.3580
|
||
|
||
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 | 54 | | 0.201745 |
|
||
| 5 2 | 1 1 | 22 | | 0.237935 |
|
||
| 5 2 | 2 1 | 23 | | -0.103426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.893502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.067403
|
||
|
||
Printed all double excitations greater than 0.188300
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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 0.3485523307 9.4845913878
|
||
2 0.8268239457 22.4990240617
|
||
3 0.8868809255 24.1332576114
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.962010871361088
|
||
@@ 6 2 -198.483739256308269
|
||
@@ 6 3 -198.423682276584060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1425 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1740 % / 1.6835 %
|
||
|
||
||T1||/||T2|| : 7.2688
|
||
|
||
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 | 22 | | 0.976433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.096575 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.028985 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.030310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198134
|
||
|
||
|
||
Printed all double excitations greater than 0.027258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3074 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4080 % / 1.2846 %
|
||
|
||
||T1||/||T2|| : 7.6211
|
||
|
||
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 | 53 | | 0.973604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.052077 |
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.050869 |
|
||
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.041815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.198300
|
||
|
||
|
||
Printed all double excitations greater than 0.026020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.6039 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2892 % / 76.1069 %
|
||
|
||
||T1||/||T2|| : 0.5250
|
||
|
||
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 | 53 | | -0.093465 |
|
||
| 1 6 | 2 1 | 54 | | 0.294520 |
|
||
| 5 2 | 1 1 | 22 | | 0.300620 |
|
||
| 5 2 | 2 1 | 23 | | -0.119938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.827775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9410
|
||
|
||
|
||
Printed all single excitations greater than 0.092960
|
||
|
||
|
||
Printed all double excitations greater than 0.177083
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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 0.3805700538 10.3558379539
|
||
2 0.8495947700 23.1186497085
|
||
3 0.9554856374 26.0000867860
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.929993148210940
|
||
@@ 7 2 -198.460968432082467
|
||
@@ 7 3 -198.355077564667567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2565 %
|
||
|
||
Double Excitation Contribution : 9.7435 %
|
||
|
||
||T1||/||T2|| : 3.0436
|
||
|
||
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 | 25 | | 0.938676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.251721 |
|
||
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.064837 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.063919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.190007
|
||
|
||
Printed all double excitations greater than 0.062429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3292 %
|
||
|
||
Double Excitation Contribution : 4.6708 %
|
||
|
||
||T1||/||T2|| : 4.5177
|
||
|
||
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 | 56 | | 0.965763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.105364 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.053341 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.052210 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.047426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.195273
|
||
|
||
Printed all double excitations greater than 0.043224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.3578 %
|
||
|
||
Double Excitation Contribution : 88.6422 %
|
||
|
||
||T1||/||T2|| : 0.3580
|
||
|
||
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 | 57 | | 0.201745 |
|
||
| 5 3 | 1 1 | 25 | | 0.237935 |
|
||
| 5 3 | 2 1 | 26 | | -0.103426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.893502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.067403
|
||
|
||
Printed all double excitations greater than 0.188300
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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 0.3485523307 9.4845913878
|
||
2 0.8268239457 22.4990240617
|
||
3 0.8868809255 24.1332576114
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.962010871361088
|
||
@@ 7 2 -198.483739256308269
|
||
@@ 7 3 -198.423682276584088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1425 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1740 % / 1.6835 %
|
||
|
||
||T1||/||T2|| : 7.2688
|
||
|
||
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 | 25 | | 0.976433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.096575 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.028985 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.030310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198134
|
||
|
||
|
||
Printed all double excitations greater than 0.027258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3074 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4080 % / 1.2846 %
|
||
|
||
||T1||/||T2|| : 7.6211
|
||
|
||
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 | 56 | | 0.973604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.052077 |
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.050869 |
|
||
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.041815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.198300
|
||
|
||
|
||
Printed all double excitations greater than 0.026020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.6039 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2892 % / 76.1069 %
|
||
|
||
||T1||/||T2|| : 0.5250
|
||
|
||
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 | 56 | | -0.093465 |
|
||
| 1 7 | 2 1 | 57 | | 0.294520 |
|
||
| 5 3 | 1 1 | 25 | | 0.300620 |
|
||
| 5 3 | 2 1 | 26 | | -0.119938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.827775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9410
|
||
|
||
|
||
Printed all single excitations greater than 0.092960
|
||
|
||
|
||
Printed all double excitations greater than 0.177083
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6868228706 18.6894010165
|
||
2 0.9747590630 26.5245433745
|
||
3 0.9753585108 26.5408551809
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.623740331436863
|
||
@@ 8 2 -198.335804139087230
|
||
@@ 8 3 -198.335204691215836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2903 %
|
||
|
||
Double Excitation Contribution : 99.7097 %
|
||
|
||
||T1||/||T2|| : 0.0540
|
||
|
||
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 | 37 | | 0.034644 |
|
||
| 3 6 | 1 1 | 30 | | -0.034644 |
|
||
| 6 3 | 1 1 | 17 | | -0.013831 |
|
||
| 7 2 | 1 1 | 10 | | 0.013831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.693308 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.693308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.010775
|
||
|
||
Printed all double excitations greater than 0.199710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3042 %
|
||
|
||
Double Excitation Contribution : 4.6958 %
|
||
|
||
||T1||/||T2|| : 4.5051
|
||
|
||
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 | 37 | | 0.685454 |
|
||
| 3 6 | 1 1 | 30 | | 0.685454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.075313 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.075313 |
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.048114 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.048114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.195248
|
||
|
||
Printed all double excitations greater than 0.043340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9194 %
|
||
|
||
Double Excitation Contribution : 4.0806 %
|
||
|
||
||T1||/||T2|| : 4.8483
|
||
|
||
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 | 37 | | -0.686919 |
|
||
| 3 6 | 1 1 | 30 | | 0.686920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.076040 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.076040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.195877
|
||
|
||
Printed all double excitations greater than 0.040401
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
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 0.6901127046 18.7789219542
|
||
2 0.9501863310 25.8558853251
|
||
3 0.9720838793 26.4517479240
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.620450497411127
|
||
@@ 8 2 -198.360376871009294
|
||
@@ 8 3 -198.338479322750061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2517 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1195 % / 98.6288 %
|
||
|
||
||T1||/||T2|| : 0.1126
|
||
|
||
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 | 37 | | -0.072956 |
|
||
| 3 6 | 1 1 | 30 | | -0.072956 |
|
||
| 6 3 | 1 1 | 17 | | 0.026104 |
|
||
| 7 2 | 1 1 | 10 | | 0.026104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.689580 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.689580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.022376
|
||
|
||
|
||
Printed all double excitations greater than 0.198744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6916 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3508 % / 0.9577 %
|
||
|
||
||T1||/||T2|| : 8.6849
|
||
|
||
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 | 37 | | 0.691828 |
|
||
| 3 6 | 1 1 | 30 | | 0.691828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.037768 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.037768 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.029392 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.029392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198687
|
||
|
||
|
||
Printed all double excitations greater than 0.022877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8958 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3935 % / 1.7106 %
|
||
|
||
||T1||/||T2|| : 6.8209
|
||
|
||
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 | 37 | | -0.693563 |
|
||
| 3 6 | 1 1 | 30 | | 0.693563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.037862 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.037862 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.029172 |
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.054929 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.029172 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.054929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.197885
|
||
|
||
|
||
Printed all double excitations greater than 0.029011
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 95
|
||
Number of t2 amplitudes : 20492
|
||
Total number of amplitudes in ccsd : 20587
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.3105632020535722
|
||
Iter. 1: Coupled cluster CC3 energy : -199.3275203857358804
|
||
Iter. 2: Coupled cluster CC3 energy : -199.3265663563309715
|
||
Iter. 3: Coupled cluster CC3 energy : -199.3273659900351333
|
||
Iter. 4: Coupled cluster CC3 energy : -199.3274265777460812
|
||
Iter. 5: Coupled cluster CC3 energy : -199.3274047391737440
|
||
Iter. 6: Coupled cluster CC3 energy : -199.3274041590693457
|
||
Iter. 7: Coupled cluster CC3 energy : -199.3274050797153620
|
||
Iter. 8: Coupled cluster CC3 energy : -199.3274043157618109
|
||
Iter. 9: Coupled cluster CC3 energy : -199.3274045185072794
|
||
Iter. 10: Coupled cluster CC3 energy : -199.3274044242652110
|
||
Iter. 11: Coupled cluster CC3 energy : -199.3274044638382065
|
||
Iter. 12: Coupled cluster CC3 energy : -199.3274044663290852
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.327404466329
|
||
Final 2-norm of the CC vector function: 1.62230655D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7590257569
|
||
|
||
Total RSTAR energy: -199.3105632021
|
||
|
||
Total CC3 energy: -199.3274044663
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 20587
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.971020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4609325769 12.5426134438
|
||
2 0.4773265000 12.9887147849
|
||
3 0.8969418213 24.4070285144
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.866471889471114
|
||
@@ 1 2 -198.850077966337267
|
||
@@ 1 3 -198.430462644991252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1562 %
|
||
|
||
Double Excitation Contribution : 99.8438 %
|
||
|
||
||T1||/||T2|| : 0.0396
|
||
|
||
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 | 40 | | -0.009732 |
|
||
| 3 3 | 1 1 | 47 | | 0.009732 |
|
||
| 6 6 | 1 1 | 82 | | 0.024176 |
|
||
| 7 7 | 1 1 | 89 | | -0.024176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.633897 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.633897 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.242262 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.242262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.007905
|
||
|
||
Printed all double excitations greater than 0.199844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5983 %
|
||
|
||
Double Excitation Contribution : 99.4017 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.064724 |
|
||
| 6 6 | 1 1 | 82 | | -0.024347 |
|
||
| 7 7 | 1 1 | 89 | | -0.024347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.618289 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.618289 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.272185 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.272185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
Printed all single excitations greater than 0.015470
|
||
|
||
Printed all double excitations greater than 0.199401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.1548 %
|
||
|
||
Double Excitation Contribution : 48.8452 %
|
||
|
||
||T1||/||T2|| : 1.0234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | -0.695804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.482225 |
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | 0.145563 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.285094 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.285094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
Printed all single excitations greater than 0.143045
|
||
|
||
Printed all double excitations greater than 0.139779
|
||
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= 0.896942
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.463325 12.607715
|
||
2 0.479502 13.047918
|
||
3 0.898734 24.455809
|
||
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= 0.898734
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.463270 12.606224
|
||
2 0.479452 13.046560
|
||
3 0.898707 24.455051
|
||
|
||
Converged root to diff. 0.000028 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.428697842993785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1581 %
|
||
|
||
Double Excitation Contribution : 99.8419 %
|
||
|
||
||T1||/||T2|| : 0.0398
|
||
|
||
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 | 40 | | -0.009805 |
|
||
| 3 3 | 1 1 | 47 | | 0.009805 |
|
||
| 6 6 | 1 1 | 82 | | 0.024338 |
|
||
| 7 7 | 1 1 | 89 | | -0.024338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.633206 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.633206 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.243770 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.243770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.007952
|
||
|
||
Printed all double excitations greater than 0.199842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6011 %
|
||
|
||
Double Excitation Contribution : 99.3989 %
|
||
|
||
||T1||/||T2|| : 0.0778
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.064803 |
|
||
| 6 6 | 1 1 | 82 | | -0.024485 |
|
||
| 7 7 | 1 1 | 89 | | -0.024485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.617757 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.617757 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.273215 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.273215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.015506
|
||
|
||
Printed all double excitations greater than 0.199398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.8222 %
|
||
|
||
Double Excitation Contribution : 48.1778 %
|
||
|
||
||T1||/||T2|| : 1.0371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | -0.700298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.481886 |
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | 0.146008 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.280029 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.280029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
Printed all single excitations greater than 0.143975
|
||
|
||
Printed all double excitations greater than 0.138821
|
||
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= 0.479452
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475317 12.934028
|
||
2 0.490498 13.347129
|
||
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= 0.490498
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475026 12.926105
|
||
2 0.490231 13.339855
|
||
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= 0.490231
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475032 12.926290
|
||
2 0.490237 13.340026
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.837167533651211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1666 %
|
||
|
||
Double Excitation Contribution : 99.8334 %
|
||
|
||
||T1||/||T2|| : 0.0409
|
||
|
||
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 | 40 | | -0.010212 |
|
||
| 3 3 | 1 1 | 47 | | 0.010212 |
|
||
| 6 6 | 1 1 | 82 | | 0.025029 |
|
||
| 7 7 | 1 1 | 89 | | -0.025029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.630050 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.630050 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.250620 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.250620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.008164
|
||
|
||
Printed all double excitations greater than 0.199833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6155 %
|
||
|
||
Double Excitation Contribution : 99.3845 %
|
||
|
||
||T1||/||T2|| : 0.0787
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.065268 |
|
||
| 6 6 | 1 1 | 82 | | -0.025138 |
|
||
| 7 7 | 1 1 | 89 | | -0.025138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.615327 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.615327 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.277872 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.277872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.015691
|
||
|
||
Printed all double excitations greater than 0.199384
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.475032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475432 12.937168
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.475432
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475422 12.936893
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.851982368935438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1669 %
|
||
|
||
Double Excitation Contribution : 99.8331 %
|
||
|
||
||T1||/||T2|| : 0.0409
|
||
|
||
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 | 40 | | -0.010216 |
|
||
| 3 3 | 1 1 | 47 | | 0.010216 |
|
||
| 6 6 | 1 1 | 82 | | 0.025057 |
|
||
| 7 7 | 1 1 | 89 | | -0.025057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.629956 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.629956 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.250809 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.250809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.008171
|
||
|
||
Printed all double excitations greater than 0.199833
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 41079
|
||
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= 1.064622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9206779073 25.0529202682
|
||
2 1.0078965118 27.4262592277
|
||
3 1.0640342041 28.9538435402
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.406726559065504
|
||
@@ 1 2 -198.319507954484010
|
||
@@ 1 3 -198.263370262232968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2843 % / 1.8927 %
|
||
|
||
||T1||/||T2|| : 6.7034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.938929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.059794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9408
|
||
|
||
|
||
Printed all single excitations greater than 0.197811
|
||
|
||
|
||
Printed all double excitations greater than 0.029509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8587 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3723 % / 0.7689 %
|
||
|
||
||T1||/||T2|| : 9.3072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.446708 |
|
||
| 2 2 | 1 1 | 40 | | 0.416592 |
|
||
| 3 3 | 1 1 | 47 | | 0.416592 |
|
||
| 6 6 | 1 1 | 82 | | 0.440416 |
|
||
| 7 7 | 1 1 | 89 | | 0.440416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.021656 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.021656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.198855
|
||
|
||
|
||
Printed all double excitations greater than 0.021366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7962 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2249 % / 0.9788 %
|
||
|
||
||T1||/||T2|| : 9.0594
|
||
|
||
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 | 40 | | 0.473853 |
|
||
| 3 3 | 1 1 | 47 | | -0.473853 |
|
||
| 6 6 | 1 1 | 82 | | 0.517553 |
|
||
| 7 7 | 1 1 | 89 | | -0.517553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.022389 |
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.022753 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.022753 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.025963 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.025963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198793
|
||
|
||
|
||
Printed all double excitations greater than 0.021943
|
||
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= 1.064034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.920678 25.052921
|
||
2 1.007896 27.426247
|
||
3 1.064034 28.953826
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.263370888520598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2843 % / 1.8927 %
|
||
|
||
||T1||/||T2|| : 6.7035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.938929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.059794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9408
|
||
|
||
|
||
Printed all single excitations greater than 0.197811
|
||
|
||
|
||
Printed all double excitations greater than 0.029509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8587 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3723 % / 0.7689 %
|
||
|
||
||T1||/||T2|| : 9.3071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.446708 |
|
||
| 2 2 | 1 1 | 40 | | 0.416592 |
|
||
| 3 3 | 1 1 | 47 | | 0.416592 |
|
||
| 6 6 | 1 1 | 82 | | 0.440416 |
|
||
| 7 7 | 1 1 | 89 | | 0.440416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.021656 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.021656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.198855
|
||
|
||
|
||
Printed all double excitations greater than 0.021366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7962 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2249 % / 0.9788 %
|
||
|
||
||T1||/||T2|| : 9.0594
|
||
|
||
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 | 40 | | 0.473853 |
|
||
| 3 3 | 1 1 | 47 | | -0.473853 |
|
||
| 6 6 | 1 1 | 82 | | 0.517553 |
|
||
| 7 7 | 1 1 | 89 | | -0.517553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.022389 |
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.022753 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.022753 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.025963 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.025963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198793
|
||
|
||
|
||
Printed all double excitations greater than 0.021943
|
||
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= 1.007896
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.920793 25.056057
|
||
2 1.007903 27.426445
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.319501126681160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8307 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2833 % / 1.8860 %
|
||
|
||
||T1||/||T2|| : 6.7155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.938862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.059689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9408
|
||
|
||
|
||
Printed all single excitations greater than 0.197819
|
||
|
||
|
||
Printed all double excitations greater than 0.029457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8627 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3715 % / 0.7659 %
|
||
|
||
||T1||/||T2|| : 9.3234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.446481 |
|
||
| 2 2 | 1 1 | 40 | | 0.416576 |
|
||
| 3 3 | 1 1 | 47 | | 0.416576 |
|
||
| 6 6 | 1 1 | 82 | | 0.440482 |
|
||
| 7 7 | 1 1 | 89 | | 0.440482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.021557 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.021557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.198859
|
||
|
||
|
||
Printed all double excitations greater than 0.021329
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.920793
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.920961 25.060631
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.920961
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.920961 25.060631
|
||
|
||
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 -198.406443191672594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2815 % / 1.8762 %
|
||
|
||
||T1||/||T2|| : 6.7339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.938776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.059564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9407
|
||
|
||
|
||
Printed all single excitations greater than 0.197831
|
||
|
||
|
||
Printed all double excitations greater than 0.029378
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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= 1.026299
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2228613427 6.0643656218
|
||
2 0.9286341753 25.2694213343
|
||
3 0.9444735105 25.7004315712
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.104543123625689
|
||
@@ 2 2 -198.398770291040705
|
||
@@ 2 3 -198.382930955796127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2484 %
|
||
|
||
Double Excitation Contribution : 6.7516 %
|
||
|
||
||T1||/||T2|| : 3.7164
|
||
|
||
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 | 52 | | 0.953517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.194518 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.054157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193130
|
||
|
||
Printed all double excitations greater than 0.051968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7543 %
|
||
|
||
Double Excitation Contribution : 12.2457 %
|
||
|
||
||T1||/||T2|| : 2.6770
|
||
|
||
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 | 53 | | 0.909579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.086432 |
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.073664 |
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.226596 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.073079 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.071967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
Printed all single excitations greater than 0.187355
|
||
|
||
Printed all double excitations greater than 0.069988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.2485 %
|
||
|
||
Double Excitation Contribution : 93.7515 %
|
||
|
||
||T1||/||T2|| : 0.2582
|
||
|
||
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 | 23 | | 0.060642 |
|
||
| 5 6 | 1 1 | 52 | | 0.182415 |
|
||
| 5 6 | 2 1 | 53 | | 0.137491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.229391 |
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.903872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.049994
|
||
|
||
Printed all double excitations greater than 0.193651
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.944474
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223008 6.068348
|
||
2 0.928728 25.271966
|
||
3 0.946853 25.765175
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.946853
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223004 6.068253
|
||
2 0.928728 25.271979
|
||
3 0.946784 25.763302
|
||
|
||
Converged root to diff. 0.000069 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.380620520437134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2782 %
|
||
|
||
Double Excitation Contribution : 6.7218 %
|
||
|
||
||T1||/||T2|| : 3.7252
|
||
|
||
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 | 52 | | 0.953683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.193922 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.054056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193161
|
||
|
||
Printed all double excitations greater than 0.051853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9836 %
|
||
|
||
Double Excitation Contribution : 11.0164 %
|
||
|
||
||T1||/||T2|| : 2.8421
|
||
|
||
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 | 53 | | 0.915677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.079452 |
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.073972 |
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.198799 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.077465 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.071532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
Printed all single excitations greater than 0.188662
|
||
|
||
Printed all double excitations greater than 0.066382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8858 %
|
||
|
||
Double Excitation Contribution : 94.1142 %
|
||
|
||
||T1||/||T2|| : 0.2501
|
||
|
||
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 | 23 | | 0.062305 |
|
||
| 5 6 | 1 1 | 52 | | 0.180876 |
|
||
| 5 6 | 2 1 | 53 | | 0.125286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.231007 |
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.905668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.048521
|
||
|
||
Printed all double excitations greater than 0.194025
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.928728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223036 6.069115
|
||
2 0.928744 25.272422
|
||
|
||
Converged root to diff. -0.000016 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.398660002519108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2846 %
|
||
|
||
Double Excitation Contribution : 6.7154 %
|
||
|
||
||T1||/||T2|| : 3.7271
|
||
|
||
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 | 52 | | 0.953719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.193788 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.054037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193168
|
||
|
||
Printed all double excitations greater than 0.051828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2046 %
|
||
|
||
Double Excitation Contribution : 10.7954 %
|
||
|
||
||T1||/||T2|| : 2.8746
|
||
|
||
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 | 53 | | 0.916710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.078095 |
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.074038 |
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.193413 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.078270 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.071442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
Printed all single excitations greater than 0.188896
|
||
|
||
Printed all double excitations greater than 0.065713
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.223036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224181 6.100265
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.224181
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224179 6.100226
|
||
|
||
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 -199.103225286579317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4984 %
|
||
|
||
Double Excitation Contribution : 6.5016 %
|
||
|
||
||T1||/||T2|| : 3.7922
|
||
|
||
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 | 52 | | 0.954909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.189451 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.053298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.193389
|
||
|
||
Printed all double excitations greater than 0.050997
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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= 1.002451
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1732651554 4.7147847135
|
||
2 0.8949488103 24.3527959245
|
||
3 0.9019910995 24.5444263615
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.154139310939257
|
||
@@ 2 2 -198.432455656058949
|
||
@@ 2 3 -198.425413366863381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2208 % / 1.3788 %
|
||
|
||
||T1||/||T2|| : 7.8432
|
||
|
||
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 | 52 | | 0.976853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.077126 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025426 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.198394
|
||
|
||
|
||
Printed all double excitations greater than 0.025295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.2149 %
|
||
|
||
Double Excitation Contribution (+/-): 2.8856 % / 71.8994 %
|
||
|
||
||T1||/||T2|| : 0.5807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.213313 |
|
||
| 1 2 | 2 1 | 23 | | 0.105674 |
|
||
| 5 6 | 1 1 | 52 | | 0.243601 |
|
||
| 5 6 | 2 1 | 53 | | 0.338748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.804874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
|
||
Printed all single excitations greater than 0.100429
|
||
|
||
|
||
Printed all double excitations greater than 0.172957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4775 % / 4.4841 %
|
||
|
||
||T1||/||T2|| : 4.3766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.351610 |
|
||
| 5 6 | 2 1 | 53 | | 0.894408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | 0.047282 |
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.162235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.194975
|
||
|
||
|
||
Printed all double excitations greater than 0.044550
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.901991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173410 4.718736
|
||
2 0.897714 24.428048
|
||
3 0.902276 24.552186
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.902276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173410 4.718735
|
||
2 0.897708 24.427865
|
||
3 0.902276 24.552171
|
||
|
||
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 -198.425128744076488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4085 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2203 % / 1.3712 %
|
||
|
||
||T1||/||T2|| : 7.8635
|
||
|
||
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 | 52 | | 0.976913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.076809 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025376 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198402
|
||
|
||
|
||
Printed all double excitations greater than 0.025231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.0844 %
|
||
|
||
Double Excitation Contribution (+/-): 2.5375 % / 60.3782 %
|
||
|
||
||T1||/||T2|| : 0.7677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.259860 |
|
||
| 5 6 | 1 1 | 52 | | 0.246616 |
|
||
| 5 6 | 2 1 | 53 | | 0.462144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.735536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9396
|
||
|
||
|
||
Printed all single excitations greater than 0.121794
|
||
|
||
|
||
Printed all double excitations greater than 0.158639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5961 % / 9.3674 %
|
||
|
||
||T1||/||T2|| : 3.0061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.332874 |
|
||
| 5 6 | 2 1 | 53 | | 0.874813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | 0.067234 |
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.267325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.189775
|
||
|
||
|
||
Printed all double excitations greater than 0.063130
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.897708
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173414 4.718833
|
||
2 0.897823 24.431011
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.897823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173414 4.718833
|
||
2 0.897821 24.430949
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.429583565051558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2203 % / 1.3710 %
|
||
|
||
||T1||/||T2|| : 7.8640
|
||
|
||
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 | 52 | | 0.976915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.076798 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025375 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198402
|
||
|
||
|
||
Printed all double excitations greater than 0.025229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.9221 %
|
||
|
||
Double Excitation Contribution (+/-): 2.5122 % / 59.5657 %
|
||
|
||
||T1||/||T2|| : 0.7816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.262687 |
|
||
| 5 6 | 1 1 | 52 | | 0.246616 |
|
||
| 5 6 | 2 1 | 53 | | 0.469832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.730421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
|
||
Printed all single excitations greater than 0.123162
|
||
|
||
|
||
Printed all double excitations greater than 0.157579
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.173414
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174387 4.745311
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174387
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174387 4.745310
|
||
|
||
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 -199.153017527984048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2172 % / 1.3267 %
|
||
|
||
||T1||/||T2|| : 7.9858
|
||
|
||
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 | 52 | | 0.977267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.074954 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025051 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198450
|
||
|
||
|
||
Printed all double excitations greater than 0.024850
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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= 1.026299
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2228613427 6.0643656219
|
||
2 0.9286341753 25.2694213343
|
||
3 0.9444735105 25.7004315712
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.104543123625689
|
||
@@ 3 2 -198.398770291040705
|
||
@@ 3 3 -198.382930955796127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2484 %
|
||
|
||
Double Excitation Contribution : 6.7516 %
|
||
|
||
||T1||/||T2|| : 3.7164
|
||
|
||
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 | 55 | | 0.953517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.194518 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.054157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193130
|
||
|
||
Printed all double excitations greater than 0.051968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7543 %
|
||
|
||
Double Excitation Contribution : 12.2457 %
|
||
|
||
||T1||/||T2|| : 2.6770
|
||
|
||
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 | 56 | | 0.909579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.086432 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.073664 |
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.226596 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.073079 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.071967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
Printed all single excitations greater than 0.187355
|
||
|
||
Printed all double excitations greater than 0.069988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.2485 %
|
||
|
||
Double Excitation Contribution : 93.7515 %
|
||
|
||
||T1||/||T2|| : 0.2582
|
||
|
||
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 | 26 | | 0.060642 |
|
||
| 5 7 | 1 1 | 55 | | 0.182415 |
|
||
| 5 7 | 2 1 | 56 | | 0.137491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.229391 |
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.903872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.049994
|
||
|
||
Printed all double excitations greater than 0.193651
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.944474
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223008 6.068348
|
||
2 0.928728 25.271966
|
||
3 0.946853 25.765175
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.946853
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223004 6.068253
|
||
2 0.928728 25.271979
|
||
3 0.946784 25.763302
|
||
|
||
Converged root to diff. 0.000069 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.380620520437134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2782 %
|
||
|
||
Double Excitation Contribution : 6.7218 %
|
||
|
||
||T1||/||T2|| : 3.7252
|
||
|
||
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 | 55 | | 0.953683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.193922 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.054056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193161
|
||
|
||
Printed all double excitations greater than 0.051853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9836 %
|
||
|
||
Double Excitation Contribution : 11.0164 %
|
||
|
||
||T1||/||T2|| : 2.8421
|
||
|
||
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 | 56 | | 0.915677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.079452 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.073972 |
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.198799 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.077465 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.071532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
Printed all single excitations greater than 0.188662
|
||
|
||
Printed all double excitations greater than 0.066382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8858 %
|
||
|
||
Double Excitation Contribution : 94.1142 %
|
||
|
||
||T1||/||T2|| : 0.2501
|
||
|
||
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 | 26 | | 0.062305 |
|
||
| 5 7 | 1 1 | 55 | | 0.180876 |
|
||
| 5 7 | 2 1 | 56 | | 0.125286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.231007 |
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.905668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.048521
|
||
|
||
Printed all double excitations greater than 0.194025
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.928728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223036 6.069115
|
||
2 0.928744 25.272422
|
||
|
||
Converged root to diff. -0.000016 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.398660002519108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2846 %
|
||
|
||
Double Excitation Contribution : 6.7154 %
|
||
|
||
||T1||/||T2|| : 3.7271
|
||
|
||
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 | 55 | | 0.953719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.193788 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.054037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193168
|
||
|
||
Printed all double excitations greater than 0.051828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2046 %
|
||
|
||
Double Excitation Contribution : 10.7954 %
|
||
|
||
||T1||/||T2|| : 2.8746
|
||
|
||
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 | 56 | | 0.916710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.078095 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.074038 |
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.193413 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.078270 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.071442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
Printed all single excitations greater than 0.188896
|
||
|
||
Printed all double excitations greater than 0.065713
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.223036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224181 6.100265
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.224181
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224179 6.100226
|
||
|
||
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 -199.103225286579288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4984 %
|
||
|
||
Double Excitation Contribution : 6.5016 %
|
||
|
||
||T1||/||T2|| : 3.7922
|
||
|
||
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 | 55 | | 0.954909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.189451 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.053298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.193389
|
||
|
||
Printed all double excitations greater than 0.050997
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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= 1.002451
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1732651554 4.7147847135
|
||
2 0.8949488103 24.3527959245
|
||
3 0.9019910995 24.5444263615
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.154139310939229
|
||
@@ 3 2 -198.432455656058949
|
||
@@ 3 3 -198.425413366863353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2208 % / 1.3788 %
|
||
|
||
||T1||/||T2|| : 7.8432
|
||
|
||
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 | 55 | | 0.976853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.077126 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034871 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.198394
|
||
|
||
|
||
Printed all double excitations greater than 0.025295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.2149 %
|
||
|
||
Double Excitation Contribution (+/-): 2.8856 % / 71.8994 %
|
||
|
||
||T1||/||T2|| : 0.5807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.213313 |
|
||
| 1 3 | 2 1 | 26 | | 0.105674 |
|
||
| 5 7 | 1 1 | 55 | | 0.243601 |
|
||
| 5 7 | 2 1 | 56 | | 0.338748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.804874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
|
||
Printed all single excitations greater than 0.100429
|
||
|
||
|
||
Printed all double excitations greater than 0.172957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4775 % / 4.4841 %
|
||
|
||
||T1||/||T2|| : 4.3766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.351610 |
|
||
| 5 7 | 2 1 | 56 | | 0.894408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | 0.047282 |
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.162235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.194975
|
||
|
||
|
||
Printed all double excitations greater than 0.044550
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.901991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173410 4.718736
|
||
2 0.897714 24.428048
|
||
3 0.902276 24.552186
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.902276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173410 4.718735
|
||
2 0.897708 24.427865
|
||
3 0.902276 24.552171
|
||
|
||
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 -198.425128744076488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4085 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2203 % / 1.3712 %
|
||
|
||
||T1||/||T2|| : 7.8635
|
||
|
||
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 | 55 | | 0.976913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.076809 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034769 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198402
|
||
|
||
|
||
Printed all double excitations greater than 0.025231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.0844 %
|
||
|
||
Double Excitation Contribution (+/-): 2.5375 % / 60.3782 %
|
||
|
||
||T1||/||T2|| : 0.7677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.259860 |
|
||
| 5 7 | 1 1 | 55 | | 0.246616 |
|
||
| 5 7 | 2 1 | 56 | | 0.462144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.735536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9396
|
||
|
||
|
||
Printed all single excitations greater than 0.121794
|
||
|
||
|
||
Printed all double excitations greater than 0.158639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5961 % / 9.3674 %
|
||
|
||
||T1||/||T2|| : 3.0061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.332874 |
|
||
| 5 7 | 2 1 | 56 | | 0.874813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | 0.067234 |
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.267325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.189775
|
||
|
||
|
||
Printed all double excitations greater than 0.063130
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.897708
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173414 4.718833
|
||
2 0.897823 24.431011
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.897823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173414 4.718833
|
||
2 0.897821 24.430949
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.429583565051558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2203 % / 1.3710 %
|
||
|
||
||T1||/||T2|| : 7.8640
|
||
|
||
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 | 55 | | 0.976915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.076798 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034769 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198402
|
||
|
||
|
||
Printed all double excitations greater than 0.025229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.9221 %
|
||
|
||
Double Excitation Contribution (+/-): 2.5122 % / 59.5657 %
|
||
|
||
||T1||/||T2|| : 0.7816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.262687 |
|
||
| 5 7 | 1 1 | 55 | | 0.246616 |
|
||
| 5 7 | 2 1 | 56 | | 0.469832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.730421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
|
||
Printed all single excitations greater than 0.123162
|
||
|
||
|
||
Printed all double excitations greater than 0.157579
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.173414
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174387 4.745311
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174387
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174387 4.745310
|
||
|
||
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 -199.153017527984048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2172 % / 1.3267 %
|
||
|
||
||T1||/||T2|| : 7.9858
|
||
|
||
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 | 55 | | 0.977267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.074954 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034167 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198450
|
||
|
||
|
||
Printed all double excitations greater than 0.024850
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
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= 1.104069
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4563958237 12.4191621097
|
||
2 0.9420612677 25.6347911039
|
||
3 1.1010975720 29.9623890854
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.871008642657699
|
||
@@ 4 2 -198.385343198657011
|
||
@@ 4 3 -198.226306894290673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0796 %
|
||
|
||
Double Excitation Contribution : 99.9204 %
|
||
|
||
||T1||/||T2|| : 0.0282
|
||
|
||
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 | 17 | | 0.006907 |
|
||
| 3 2 | 1 1 | 10 | | 0.006907 |
|
||
| 6 7 | 1 1 | 37 | | -0.017245 |
|
||
| 7 6 | 1 1 | 30 | | -0.017245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.916220 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.345076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.005642
|
||
|
||
Printed all double excitations greater than 0.199920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8735 %
|
||
|
||
Double Excitation Contribution : 99.1265 %
|
||
|
||
||T1||/||T2|| : 0.0939
|
||
|
||
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 | 17 | | 0.059035 |
|
||
| 3 2 | 1 1 | 10 | | 0.059035 |
|
||
| 6 7 | 1 1 | 37 | | 0.028018 |
|
||
| 7 6 | 1 1 | 30 | | 0.028018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.340146 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.909662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.018692
|
||
|
||
Printed all double excitations greater than 0.199125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0086 %
|
||
|
||
Double Excitation Contribution : 3.9914 %
|
||
|
||
||T1||/||T2|| : 4.9045
|
||
|
||
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 | 17 | | 0.435085 |
|
||
| 3 2 | 1 1 | 10 | | -0.435085 |
|
||
| 6 7 | 1 1 | 37 | | 0.538225 |
|
||
| 7 6 | 1 1 | 30 | | -0.538225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.047947 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.047947 |
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.041358 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.041358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.195968
|
||
|
||
Printed all double excitations greater than 0.039957
|
||
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= 1.101098
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456501 12.422018
|
||
2 0.942251 25.639958
|
||
3 1.101097 29.962361
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.226307934645206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0796 %
|
||
|
||
Double Excitation Contribution : 99.9204 %
|
||
|
||
||T1||/||T2|| : 0.0282
|
||
|
||
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 | 17 | | 0.006906 |
|
||
| 3 2 | 1 1 | 10 | | 0.006906 |
|
||
| 6 7 | 1 1 | 37 | | -0.017243 |
|
||
| 7 6 | 1 1 | 30 | | -0.017243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.916180 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.345180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.005642
|
||
|
||
Printed all double excitations greater than 0.199920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8741 %
|
||
|
||
Double Excitation Contribution : 99.1259 %
|
||
|
||
||T1||/||T2|| : 0.0939
|
||
|
||
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 | 17 | | 0.059057 |
|
||
| 3 2 | 1 1 | 10 | | 0.059057 |
|
||
| 6 7 | 1 1 | 37 | | 0.028025 |
|
||
| 7 6 | 1 1 | 30 | | 0.028025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.340240 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.909614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.018699
|
||
|
||
Printed all double excitations greater than 0.199124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0091 %
|
||
|
||
Double Excitation Contribution : 3.9909 %
|
||
|
||
||T1||/||T2|| : 4.9048
|
||
|
||
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 | 17 | | 0.435080 |
|
||
| 3 2 | 1 1 | 10 | | -0.435080 |
|
||
| 6 7 | 1 1 | 37 | | 0.538232 |
|
||
| 7 6 | 1 1 | 30 | | -0.538232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.047944 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.047944 |
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.041350 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.041350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.195968
|
||
|
||
Printed all double excitations greater than 0.039955
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.942251
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.461872 12.568180
|
||
2 0.951889 25.902230
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.951889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.461559 12.559656
|
||
2 0.951332 25.887060
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.951332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.461577 12.560151
|
||
2 0.951364 25.887940
|
||
|
||
Converged root to diff. -0.000032 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.376040146023740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0816 %
|
||
|
||
Double Excitation Contribution : 99.9184 %
|
||
|
||
||T1||/||T2|| : 0.0286
|
||
|
||
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 | 17 | | 0.007042 |
|
||
| 3 2 | 1 1 | 10 | | 0.007042 |
|
||
| 6 7 | 1 1 | 37 | | -0.017474 |
|
||
| 7 6 | 1 1 | 30 | | -0.017474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.914145 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.350058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.005712
|
||
|
||
Printed all double excitations greater than 0.199918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0066 %
|
||
|
||
Double Excitation Contribution : 98.9934 %
|
||
|
||
||T1||/||T2|| : 0.1008
|
||
|
||
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 | 17 | | 0.062985 |
|
||
| 3 2 | 1 1 | 10 | | 0.062985 |
|
||
| 6 7 | 1 1 | 37 | | 0.031071 |
|
||
| 7 6 | 1 1 | 30 | | 0.031071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.343940 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.906708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.020066
|
||
|
||
Printed all double excitations greater than 0.198991
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.461577
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475781 12.946660
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.475781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475412 12.936607
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.475412
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475421 12.936869
|
||
|
||
Converged root to diff. -0.000010 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.851983249421750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0869 %
|
||
|
||
Double Excitation Contribution : 99.9131 %
|
||
|
||
||T1||/||T2|| : 0.0295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.007377 |
|
||
| 3 2 | 1 1 | 10 | | 0.007377 |
|
||
| 6 7 | 1 1 | 37 | | -0.018073 |
|
||
| 7 6 | 1 1 | 30 | | -0.018073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.909078 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.361953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.005895
|
||
|
||
Printed all double excitations greater than 0.199913
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
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= 1.091701
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4313737816 11.7382777099
|
||
2 0.8721147874 23.7314505540
|
||
3 1.0640366281 28.9539094995
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.896030684703504
|
||
@@ 4 2 -198.455289678971980
|
||
@@ 4 3 -198.263367838271819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2920 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 99.5920 %
|
||
|
||
||T1||/||T2|| : 0.0541
|
||
|
||
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 | 37 | | -0.033597 |
|
||
| 7 6 | 1 1 | 30 | | 0.033597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.939931 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.268189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.010807
|
||
|
||
|
||
Printed all double excitations greater than 0.199708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1206 % / 98.0627 %
|
||
|
||
||T1||/||T2|| : 0.1360
|
||
|
||
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 | 17 | | 0.088098 |
|
||
| 3 2 | 1 1 | 10 | | -0.088098 |
|
||
| 6 7 | 1 1 | 37 | | 0.031488 |
|
||
| 7 6 | 1 1 | 30 | | -0.031488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.263729 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.930245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.026957
|
||
|
||
|
||
Printed all double excitations greater than 0.198175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7939 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2253 % / 0.9808 %
|
||
|
||
||T1||/||T2|| : 9.0506
|
||
|
||
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 | 17 | | 0.473898 |
|
||
| 3 2 | 1 1 | 10 | | 0.473898 |
|
||
| 6 7 | 1 1 | 37 | | 0.517500 |
|
||
| 7 6 | 1 1 | 30 | | 0.517500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.022806 |
|
||
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.022806 |
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.026010 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.026010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198790
|
||
|
||
|
||
Printed all double excitations greater than 0.021964
|
||
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= 1.064037
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432471 11.768148
|
||
2 0.873825 23.777990
|
||
3 1.064035 28.953876
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.263369065979504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2936 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 99.5904 %
|
||
|
||
||T1||/||T2|| : 0.0543
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.033702 |
|
||
| 7 6 | 1 1 | 30 | | 0.033702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.939505 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.269511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.010836
|
||
|
||
|
||
Printed all double excitations greater than 0.199706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8532 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1204 % / 98.0264 %
|
||
|
||
||T1||/||T2|| : 0.1374
|
||
|
||
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 | 17 | | 0.088895 |
|
||
| 3 2 | 1 1 | 10 | | -0.088895 |
|
||
| 6 7 | 1 1 | 37 | | 0.032115 |
|
||
| 7 6 | 1 1 | 30 | | -0.032115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.264821 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.929612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.027226
|
||
|
||
|
||
Printed all double excitations greater than 0.198138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7958 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2250 % / 0.9792 %
|
||
|
||
||T1||/||T2|| : 9.0578
|
||
|
||
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 | 17 | | 0.473899 |
|
||
| 3 2 | 1 1 | 10 | | 0.473899 |
|
||
| 6 7 | 1 1 | 37 | | 0.517509 |
|
||
| 7 6 | 1 1 | 30 | | 0.517509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.022781 |
|
||
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.022781 |
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.025966 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.025966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021947
|
||
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= 0.873825
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439554 11.960878
|
||
2 0.884824 24.077294
|
||
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= 0.884824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439165 11.950293
|
||
2 0.884223 24.060921
|
||
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= 0.884223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439186 11.950872
|
||
2 0.884255 24.061800
|
||
|
||
Converged root to diff. -0.000032 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.443149570280752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3033 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1158 % / 99.5809 %
|
||
|
||
||T1||/||T2|| : 0.0552
|
||
|
||
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 | 17 | | 0.011100 |
|
||
| 3 2 | 1 1 | 10 | | -0.011100 |
|
||
| 6 7 | 1 1 | 37 | | -0.034314 |
|
||
| 7 6 | 1 1 | 30 | | 0.034314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.936932 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.277303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.011014
|
||
|
||
|
||
Printed all double excitations greater than 0.199696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1200 % / 97.7832 %
|
||
|
||
||T1||/||T2|| : 0.1463
|
||
|
||
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 | 17 | | 0.094035 |
|
||
| 3 2 | 1 1 | 10 | | -0.094035 |
|
||
| 6 7 | 1 1 | 37 | | 0.036065 |
|
||
| 7 6 | 1 1 | 30 | | -0.036065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.271198 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.925687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.028961
|
||
|
||
|
||
Printed all double excitations greater than 0.197892
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.439186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453280 12.334366
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.453280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.452878 12.323439
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.452878
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.452890 12.323750
|
||
|
||
Converged root to diff. -0.000011 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.874514957148108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1155 % / 99.5615 %
|
||
|
||
||T1||/||T2|| : 0.0569
|
||
|
||
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 | 17 | | 0.011618 |
|
||
| 3 2 | 1 1 | 10 | | -0.011618 |
|
||
| 6 7 | 1 1 | 37 | | -0.035531 |
|
||
| 7 6 | 1 1 | 30 | | 0.035531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.931982 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.291779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.011366
|
||
|
||
|
||
Printed all double excitations greater than 0.199677
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20313
|
||
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= 1.052520
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6110289782 16.6269442892
|
||
2 0.8589645050 23.3736131695
|
||
3 0.9115284907 24.8039519786
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.716375488130183
|
||
@@ 5 2 -198.468439961285753
|
||
@@ 5 3 -198.415875975634890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6074 %
|
||
|
||
Double Excitation Contribution : 5.3926 %
|
||
|
||
||T1||/||T2|| : 4.1885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.922702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.129533 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.066523 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.066523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9365
|
||
|
||
Printed all single excitations greater than 0.194533
|
||
|
||
Printed all double excitations greater than 0.046444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2499 %
|
||
|
||
Double Excitation Contribution : 98.7501 %
|
||
|
||
||T1||/||T2|| : 0.1125
|
||
|
||
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 | 83 | | 0.074609 |
|
||
| 3 7 | 1 1 | 90 | | -0.074609 |
|
||
| 6 2 | 1 1 | 43 | | 0.024129 |
|
||
| 7 3 | 1 1 | 50 | | -0.024129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.684041 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.684041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.022360
|
||
|
||
Printed all double excitations greater than 0.198746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7606 %
|
||
|
||
Double Excitation Contribution : 93.2394 %
|
||
|
||
||T1||/||T2|| : 0.2693
|
||
|
||
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 | 83 | | -0.072065 |
|
||
| 3 7 | 1 1 | 90 | | -0.072065 |
|
||
| 5 1 | 1 2 | 15 | | 0.218004 |
|
||
| 5 1 | 1 3 | 29 | | 0.084864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.651947 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.651947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
Printed all single excitations greater than 0.052002
|
||
|
||
Printed all double excitations greater than 0.193121
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.911528
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611887 16.650295
|
||
2 0.868406 23.630532
|
||
3 0.919605 25.023734
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.919605
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611840 16.649008
|
||
2 0.867889 23.616465
|
||
3 0.919163 25.011711
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.919163
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611842 16.649075
|
||
2 0.867917 23.617235
|
||
3 0.919188 25.012371
|
||
|
||
Converged root to diff. -0.000024 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.408216713040161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6440 %
|
||
|
||
Double Excitation Contribution : 5.3560 %
|
||
|
||
||T1||/||T2|| : 4.2036
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.922426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.129456 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.065404 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.065404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9360
|
||
|
||
Printed all single excitations greater than 0.194570
|
||
|
||
Printed all double excitations greater than 0.046286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5051 %
|
||
|
||
Double Excitation Contribution : 98.4949 %
|
||
|
||
||T1||/||T2|| : 0.1236
|
||
|
||
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 | 83 | | 0.082312 |
|
||
| 3 7 | 1 1 | 90 | | -0.082312 |
|
||
| 6 2 | 1 1 | 43 | | 0.025427 |
|
||
| 7 3 | 1 1 | 50 | | -0.025427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.682561 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.682561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.024537
|
||
|
||
Printed all double excitations greater than 0.198489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.1086 %
|
||
|
||
Double Excitation Contribution : 92.8914 %
|
||
|
||
||T1||/||T2|| : 0.2766
|
||
|
||
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 | 83 | | -0.077539 |
|
||
| 3 7 | 1 1 | 90 | | -0.077539 |
|
||
| 5 1 | 1 2 | 15 | | 0.222348 |
|
||
| 5 1 | 1 3 | 29 | | 0.083634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.650069 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.650069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.053324
|
||
|
||
Printed all double excitations greater than 0.192760
|
||
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= 0.867917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.612137 16.657104
|
||
2 0.871152 23.705259
|
||
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= 0.871152
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.612120 16.656633
|
||
2 0.870952 23.699801
|
||
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= 0.870952
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.612121 16.656662
|
||
2 0.870964 23.700140
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.456440324113743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6569 %
|
||
|
||
Double Excitation Contribution : 5.3431 %
|
||
|
||
||T1||/||T2|| : 4.2090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.922321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.129408 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.065033 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.065033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9359
|
||
|
||
Printed all single excitations greater than 0.194584
|
||
|
||
Printed all double excitations greater than 0.046230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6136 %
|
||
|
||
Double Excitation Contribution : 98.3864 %
|
||
|
||
||T1||/||T2|| : 0.1281
|
||
|
||
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 | 83 | | 0.085383 |
|
||
| 3 7 | 1 1 | 90 | | -0.085383 |
|
||
| 6 2 | 1 1 | 43 | | 0.025936 |
|
||
| 7 3 | 1 1 | 50 | | -0.025936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.681972 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.681972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.025406
|
||
|
||
Printed all double excitations greater than 0.198380
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.612121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.613473 16.693463
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.613473
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.613467 16.693295
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.713937160548767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7160 %
|
||
|
||
Double Excitation Contribution : 5.2840 %
|
||
|
||
||T1||/||T2|| : 4.2338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.921872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.129198 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.063313 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.063313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9352
|
||
|
||
Printed all single excitations greater than 0.194644
|
||
|
||
Printed all double excitations greater than 0.045974
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40530
|
||
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= 0.692658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3493001349 9.5049401751
|
||
2 0.5475672389 14.9000625196
|
||
3 0.5506883334 14.9849918213
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.978104331437976
|
||
@@ 5 2 -198.779837227388640
|
||
@@ 5 3 -198.776716132884332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3544 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1287 % / 0.5169 %
|
||
|
||
||T1||/||T2|| : 12.4055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.977680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004091 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010145 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.012470 |
|
||
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008354 |
|
||
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005500 |
|
||
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004320 |
|
||
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003287 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008829 |
|
||
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008829 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003681 |
|
||
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014418 |
|
||
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.005023 |
|
||
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004673 |
|
||
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004673 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015395 |
|
||
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.007007 |
|
||
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005615 |
|
||
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006897 |
|
||
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006897 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.010722 |
|
||
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005988 |
|
||
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003591 |
|
||
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003591 |
|
||
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.011031 |
|
||
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009145 |
|
||
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006608 |
|
||
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003842 |
|
||
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008818 |
|
||
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005030 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004725 |
|
||
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004455 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006090 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007556 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003378 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003928 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003901 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006595 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003901 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006595 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004725 |
|
||
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004455 |
|
||
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004113 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006090 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007556 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003378 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003928 |
|
||
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003276 |
|
||
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005759 |
|
||
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.005386 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.005546 |
|
||
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003381 |
|
||
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005197 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003677 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004607 |
|
||
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003608 |
|
||
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003381 |
|
||
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005197 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003677 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004607 |
|
||
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003608 |
|
||
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | 0.003626 |
|
||
| 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003215 |
|
||
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003278 |
|
||
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.006554 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.004134 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005689 |
|
||
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004401 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003728 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004644 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004649 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003565 |
|
||
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003443 |
|
||
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.008551 |
|
||
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010900 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.004134 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005689 |
|
||
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004401 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003728 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004644 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004649 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003565 |
|
||
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003443 |
|
||
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.008551 |
|
||
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010900 |
|
||
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003324 |
|
||
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003324 |
|
||
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008874 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004712 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004263 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010461 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005420 |
|
||
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003557 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.009585 |
|
||
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004730 |
|
||
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005946 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006363 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004374 |
|
||
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003324 |
|
||
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003324 |
|
||
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008874 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004712 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004263 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010461 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005420 |
|
||
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003557 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.009585 |
|
||
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004730 |
|
||
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005946 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006363 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.199353
|
||
|
||
|
||
Printed all double excitations greater than 0.003214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1121 % / 99.3523 %
|
||
|
||
||T1||/||T2|| : 0.0734
|
||
|
||
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 | 83 | | -0.044573 |
|
||
| 3 7 | 1 1 | 90 | | 0.044573 |
|
||
| 6 2 | 1 1 | 43 | | 0.021753 |
|
||
| 7 3 | 1 1 | 50 | | -0.021753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.690878 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.690878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.014638
|
||
|
||
|
||
Printed all double excitations greater than 0.199464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9185 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1073 % / 98.9743 %
|
||
|
||
||T1||/||T2|| : 0.0963
|
||
|
||
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 | 83 | | -0.046928 |
|
||
| 3 7 | 1 1 | 90 | | -0.046928 |
|
||
| 5 1 | 1 2 | 15 | | -0.021849 |
|
||
| 5 1 | 1 3 | 29 | | -0.053737 |
|
||
| 6 2 | 1 1 | 43 | | 0.020880 |
|
||
| 7 3 | 1 1 | 50 | | 0.020880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.689463 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.689463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.019167
|
||
|
||
|
||
Printed all double excitations greater than 0.199079
|
||
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= 0.550688
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349505 9.510522
|
||
2 0.550647 14.983874
|
||
3 0.553749 15.068269
|
||
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= 0.553749
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349502 9.510434
|
||
2 0.550583 14.982126
|
||
3 0.553685 15.066534
|
||
|
||
Converged root to diff. 0.000064 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.773719521114288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1285 % / 0.5152 %
|
||
|
||
||T1||/||T2|| : 12.4241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.977688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004089 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010128 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.012447 |
|
||
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008350 |
|
||
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005497 |
|
||
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004316 |
|
||
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003286 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008821 |
|
||
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008821 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003677 |
|
||
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014407 |
|
||
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.005015 |
|
||
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004670 |
|
||
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004670 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015348 |
|
||
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.006993 |
|
||
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005615 |
|
||
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006881 |
|
||
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006881 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.010710 |
|
||
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005979 |
|
||
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003586 |
|
||
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003586 |
|
||
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.011018 |
|
||
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009141 |
|
||
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006605 |
|
||
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003841 |
|
||
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008805 |
|
||
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005024 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004713 |
|
||
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004450 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006074 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007538 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003371 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003922 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003901 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006591 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003901 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006591 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004713 |
|
||
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004450 |
|
||
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004109 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006074 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007538 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003371 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003922 |
|
||
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003270 |
|
||
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005759 |
|
||
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.005382 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.005533 |
|
||
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003383 |
|
||
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005198 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003670 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004604 |
|
||
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003612 |
|
||
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003383 |
|
||
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005198 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003670 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004604 |
|
||
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003612 |
|
||
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | 0.003624 |
|
||
| 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003215 |
|
||
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003280 |
|
||
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.006551 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.004125 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005682 |
|
||
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004403 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003728 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004648 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004646 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003564 |
|
||
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003442 |
|
||
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.008537 |
|
||
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010886 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.004125 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005682 |
|
||
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004403 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003728 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004648 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004646 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003564 |
|
||
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003442 |
|
||
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.008537 |
|
||
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010886 |
|
||
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003323 |
|
||
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003323 |
|
||
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008852 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004705 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004260 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010433 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005407 |
|
||
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003556 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.009441 |
|
||
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004693 |
|
||
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005931 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006356 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004371 |
|
||
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003323 |
|
||
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003323 |
|
||
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008852 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004705 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004260 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010433 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005407 |
|
||
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003556 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.009441 |
|
||
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004693 |
|
||
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005931 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006356 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.199355
|
||
|
||
|
||
Printed all double excitations greater than 0.003209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1119 % / 99.3418 %
|
||
|
||
||T1||/||T2|| : 0.0741
|
||
|
||
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 | 83 | | -0.045093 |
|
||
| 3 7 | 1 1 | 90 | | 0.045093 |
|
||
| 6 2 | 1 1 | 43 | | 0.021886 |
|
||
| 7 3 | 1 1 | 50 | | -0.021886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.690820 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.690820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.014782
|
||
|
||
|
||
Printed all double excitations greater than 0.199453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1071 % / 98.9683 %
|
||
|
||
||T1||/||T2|| : 0.0966
|
||
|
||
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 | 83 | | -0.047524 |
|
||
| 3 7 | 1 1 | 90 | | -0.047524 |
|
||
| 5 1 | 1 2 | 15 | | -0.022135 |
|
||
| 5 1 | 1 3 | 29 | | -0.053078 |
|
||
| 6 2 | 1 1 | 43 | | 0.020973 |
|
||
| 7 3 | 1 1 | 50 | | 0.020973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.689419 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.689419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.019231
|
||
|
||
|
||
Printed all double excitations greater than 0.199073
|
||
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= 0.550583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349505 9.510524
|
||
2 0.550649 14.983934
|
||
|
||
Converged root to diff. -0.000066 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.776754993408304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1285 % / 0.5152 %
|
||
|
||
||T1||/||T2|| : 12.4241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.977688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004089 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010128 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.012447 |
|
||
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008350 |
|
||
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005497 |
|
||
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004316 |
|
||
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003286 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008821 |
|
||
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008821 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003677 |
|
||
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014407 |
|
||
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.005015 |
|
||
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004670 |
|
||
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004670 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015348 |
|
||
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.006993 |
|
||
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005615 |
|
||
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006881 |
|
||
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006881 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.010710 |
|
||
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005979 |
|
||
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003586 |
|
||
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003586 |
|
||
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.011018 |
|
||
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009141 |
|
||
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006605 |
|
||
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003841 |
|
||
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008805 |
|
||
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005024 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004713 |
|
||
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004450 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006074 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007538 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003371 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003922 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003901 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006591 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003901 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006591 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004713 |
|
||
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004450 |
|
||
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004109 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006074 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007538 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003371 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003922 |
|
||
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003270 |
|
||
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005759 |
|
||
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.005382 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.005533 |
|
||
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003383 |
|
||
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005198 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003670 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004604 |
|
||
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003612 |
|
||
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003383 |
|
||
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005198 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003670 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004604 |
|
||
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003612 |
|
||
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | 0.003624 |
|
||
| 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003215 |
|
||
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003280 |
|
||
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.006551 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.004125 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005682 |
|
||
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004403 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003728 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004648 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004646 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003564 |
|
||
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003442 |
|
||
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.008537 |
|
||
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010886 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.004125 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005682 |
|
||
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004403 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003728 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004648 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004646 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003564 |
|
||
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003442 |
|
||
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.008537 |
|
||
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010886 |
|
||
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003323 |
|
||
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003323 |
|
||
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008852 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004705 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004260 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010433 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005407 |
|
||
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003556 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.009441 |
|
||
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004693 |
|
||
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005931 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006356 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004371 |
|
||
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003323 |
|
||
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003323 |
|
||
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008852 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004705 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004260 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010433 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005407 |
|
||
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003556 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.009441 |
|
||
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004693 |
|
||
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005931 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006356 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.199355
|
||
|
||
|
||
Printed all double excitations greater than 0.003209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1119 % / 99.3418 %
|
||
|
||
||T1||/||T2|| : 0.0741
|
||
|
||
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 | 83 | | -0.045093 |
|
||
| 3 7 | 1 1 | 90 | | 0.045093 |
|
||
| 6 2 | 1 1 | 43 | | 0.021886 |
|
||
| 7 3 | 1 1 | 50 | | -0.021886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.690820 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.690820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.014782
|
||
|
||
|
||
Printed all double excitations greater than 0.199453
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349779 9.517966
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349779 9.517959
|
||
|
||
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 -198.977625912625655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1282 % / 0.5132 %
|
||
|
||
||T1||/||T2|| : 12.4459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.977697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004087 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010103 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.012415 |
|
||
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008344 |
|
||
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005492 |
|
||
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004311 |
|
||
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003285 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008807 |
|
||
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008807 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003670 |
|
||
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014390 |
|
||
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.005005 |
|
||
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004664 |
|
||
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004664 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015278 |
|
||
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.006975 |
|
||
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005613 |
|
||
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006860 |
|
||
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006860 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.010692 |
|
||
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005967 |
|
||
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003578 |
|
||
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003578 |
|
||
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.010998 |
|
||
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009135 |
|
||
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006601 |
|
||
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003839 |
|
||
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008785 |
|
||
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005017 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004696 |
|
||
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004443 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006052 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007514 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003363 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003913 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003900 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006589 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003900 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006589 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004696 |
|
||
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004443 |
|
||
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004103 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006052 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007514 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003363 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003913 |
|
||
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003261 |
|
||
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005759 |
|
||
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.005375 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.005516 |
|
||
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003386 |
|
||
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005196 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003662 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004601 |
|
||
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003616 |
|
||
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003386 |
|
||
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005196 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003662 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004601 |
|
||
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003616 |
|
||
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | 0.003623 |
|
||
| 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003215 |
|
||
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003282 |
|
||
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.006548 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.004112 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005673 |
|
||
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004406 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003728 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004653 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004644 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003561 |
|
||
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003441 |
|
||
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.008516 |
|
||
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010868 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.004112 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005673 |
|
||
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004406 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003728 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004653 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004644 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003561 |
|
||
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003441 |
|
||
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.008516 |
|
||
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010868 |
|
||
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003322 |
|
||
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003322 |
|
||
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008817 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004696 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004255 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010392 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005389 |
|
||
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003555 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.009371 |
|
||
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004657 |
|
||
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005912 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006346 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004365 |
|
||
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003322 |
|
||
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003322 |
|
||
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008817 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004696 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004255 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010392 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005389 |
|
||
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003555 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.009371 |
|
||
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004657 |
|
||
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005912 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006346 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.199358
|
||
|
||
|
||
Printed all double excitations greater than 0.003204
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.955486
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3686719851 10.0320750328
|
||
2 0.8076290087 21.9767032554
|
||
3 0.8488231570 23.0976530520
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.958732481274296
|
||
@@ 6 2 -198.519775457608347
|
||
@@ 6 3 -198.478581309309760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.2751 %
|
||
|
||
Double Excitation Contribution : 15.7249 %
|
||
|
||
||T1||/||T2|| : 2.3150
|
||
|
||
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 | 22 | | 0.906698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.341453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.183603
|
||
|
||
Printed all double excitations greater than 0.079309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.0330 %
|
||
|
||
Double Excitation Contribution : 88.9670 %
|
||
|
||
||T1||/||T2|| : 0.3522
|
||
|
||
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 | 54 | | 0.091569 |
|
||
| 5 2 | 1 1 | 22 | | 0.308638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.897446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.066432
|
||
|
||
Printed all double excitations greater than 0.188645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6610 %
|
||
|
||
Double Excitation Contribution : 6.3390 %
|
||
|
||
||T1||/||T2|| : 3.8439
|
||
|
||
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 | 53 | | 0.958631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.128900 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.066097 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.061147 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.055901 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.059427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.193557
|
||
|
||
Printed all double excitations greater than 0.050355
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.848823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369030 10.041824
|
||
2 0.810664 22.059287
|
||
3 0.848738 23.095338
|
||
|
||
Converged root to diff. 0.000085 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.478666398583670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4421 %
|
||
|
||
Double Excitation Contribution : 15.5579 %
|
||
|
||
||T1||/||T2|| : 2.3297
|
||
|
||
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 | 22 | | 0.907618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.339202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.183785
|
||
|
||
Printed all double excitations greater than 0.078887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.9884 %
|
||
|
||
Double Excitation Contribution : 89.0116 %
|
||
|
||
||T1||/||T2|| : 0.3514
|
||
|
||
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 | 54 | | 0.092659 |
|
||
| 5 2 | 1 1 | 22 | | 0.307483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.897457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
Printed all single excitations greater than 0.066298
|
||
|
||
Printed all double excitations greater than 0.188692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6846 %
|
||
|
||
Double Excitation Contribution : 6.3154 %
|
||
|
||
||T1||/||T2|| : 3.8515
|
||
|
||
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 | 53 | | 0.958762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.128172 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.066009 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060861 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.055586 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.059196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.193582
|
||
|
||
Printed all double excitations greater than 0.050261
|
||
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= 0.810664
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369154 10.045203
|
||
2 0.811713 22.087844
|
||
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= 0.811713
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369151 10.045117
|
||
2 0.811685 22.087060
|
||
|
||
Converged root to diff. 0.000029 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.515719919729747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4979 %
|
||
|
||
Double Excitation Contribution : 15.5021 %
|
||
|
||
||T1||/||T2|| : 2.3347
|
||
|
||
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 | 22 | | 0.907925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.338450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.183845
|
||
|
||
Printed all double excitations greater than 0.078746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.9741 %
|
||
|
||
Double Excitation Contribution : 89.0259 %
|
||
|
||
||T1||/||T2|| : 0.3511
|
||
|
||
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 | 54 | | 0.093050 |
|
||
| 5 2 | 1 1 | 22 | | 0.307092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.897458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.066254
|
||
|
||
Printed all double excitations greater than 0.188707
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369151
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.370489 10.081506
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.370489
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.370485 10.081410
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.956919441098705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0764 %
|
||
|
||
Double Excitation Contribution : 14.9236 %
|
||
|
||
||T1||/||T2|| : 2.3876
|
||
|
||
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 | 22 | | 0.911104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.330565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.184474
|
||
|
||
Printed all double excitations greater than 0.077262
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.886881
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3426318104 9.3234858340
|
||
2 0.7319965014 19.9186380403
|
||
3 0.8271307989 22.5073739602
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.984772655977082
|
||
@@ 6 2 -198.595407964917769
|
||
@@ 6 3 -198.500273667450671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0449 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1822 % / 2.7729 %
|
||
|
||
||T1||/||T2|| : 5.7306
|
||
|
||
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 | 22 | | 0.970627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.136900 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.035399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.197023
|
||
|
||
|
||
Printed all double excitations greater than 0.034381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.0381 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3186 % / 76.6434 %
|
||
|
||
||T1||/||T2|| : 0.5162
|
||
|
||
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 | 54 | | 0.162568 |
|
||
| 5 2 | 1 1 | 22 | | 0.402587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.836292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9423
|
||
|
||
|
||
Printed all single excitations greater than 0.091735
|
||
|
||
|
||
Printed all double excitations greater than 0.177721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9398 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5610 % / 1.4992 %
|
||
|
||
||T1||/||T2|| : 6.8949
|
||
|
||
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 | 53 | | 0.973109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.063495 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.031603 |
|
||
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.050289 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.029588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.197929
|
||
|
||
|
||
Printed all double excitations greater than 0.028707
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.827131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342763 9.327045
|
||
2 0.733805 19.967857
|
||
3 0.827080 22.505994
|
||
|
||
Converged root to diff. 0.000051 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.500324394403066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1821 % / 2.7538 %
|
||
|
||
||T1||/||T2|| : 5.7499
|
||
|
||
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 | 22 | | 0.970738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.136271 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.035327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.197042
|
||
|
||
|
||
Printed all double excitations greater than 0.034269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.0286 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3190 % / 76.6524 %
|
||
|
||
||T1||/||T2|| : 0.5160
|
||
|
||
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 | 54 | | 0.163712 |
|
||
| 5 2 | 1 1 | 22 | | 0.401770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.836201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9420
|
||
|
||
|
||
Printed all single excitations greater than 0.091714
|
||
|
||
|
||
Printed all double excitations greater than 0.177732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9451 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5582 % / 1.4967 %
|
||
|
||
||T1||/||T2|| : 6.9039
|
||
|
||
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 | 53 | | 0.973153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.063316 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.031568 |
|
||
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.050116 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.029501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.197934
|
||
|
||
|
||
Printed all double excitations greater than 0.028670
|
||
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= 0.733805
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342965 9.332553
|
||
2 0.736529 20.041987
|
||
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= 0.736529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342963 9.332498
|
||
2 0.736451 20.039851
|
||
|
||
Converged root to diff. 0.000078 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.590953454821715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1819 % / 2.7259 %
|
||
|
||
||T1||/||T2|| : 5.7784
|
||
|
||
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 | 22 | | 0.970898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.135359 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.035221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.197071
|
||
|
||
|
||
Printed all double excitations greater than 0.034105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.0173 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3191 % / 76.6636 %
|
||
|
||
||T1||/||T2|| : 0.5158
|
||
|
||
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 | 54 | | 0.165512 |
|
||
| 5 2 | 1 1 | 22 | | 0.400550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.836059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9417
|
||
|
||
|
||
Printed all single excitations greater than 0.091689
|
||
|
||
|
||
Printed all double excitations greater than 0.177744
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.342963
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343754 9.354017
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.343754
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343754 9.354027
|
||
|
||
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 -198.983650297903722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1956 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1814 % / 2.6230 %
|
||
|
||
||T1||/||T2|| : 5.8872
|
||
|
||
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 | 22 | | 0.971492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.131937 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.034832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.197176
|
||
|
||
|
||
Printed all double excitations greater than 0.033493
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.955486
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3686719851 10.0320750328
|
||
2 0.8076290087 21.9767032554
|
||
3 0.8488231570 23.0976530520
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.958732481274296
|
||
@@ 7 2 -198.519775457608347
|
||
@@ 7 3 -198.478581309309760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.2751 %
|
||
|
||
Double Excitation Contribution : 15.7249 %
|
||
|
||
||T1||/||T2|| : 2.3150
|
||
|
||
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 | 25 | | 0.906698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.341453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.183603
|
||
|
||
Printed all double excitations greater than 0.079309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.0330 %
|
||
|
||
Double Excitation Contribution : 88.9670 %
|
||
|
||
||T1||/||T2|| : 0.3522
|
||
|
||
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 | 57 | | 0.091569 |
|
||
| 5 3 | 1 1 | 25 | | 0.308638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.897446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.066432
|
||
|
||
Printed all double excitations greater than 0.188645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6610 %
|
||
|
||
Double Excitation Contribution : 6.3390 %
|
||
|
||
||T1||/||T2|| : 3.8439
|
||
|
||
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 | 56 | | 0.958631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.128900 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.066097 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.061147 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.059427 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.055901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.193557
|
||
|
||
Printed all double excitations greater than 0.050355
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.848823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369030 10.041824
|
||
2 0.810664 22.059287
|
||
3 0.848738 23.095338
|
||
|
||
Converged root to diff. 0.000085 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.478666398583641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4421 %
|
||
|
||
Double Excitation Contribution : 15.5579 %
|
||
|
||
||T1||/||T2|| : 2.3297
|
||
|
||
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 | 25 | | 0.907618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.339202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.183785
|
||
|
||
Printed all double excitations greater than 0.078887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.9884 %
|
||
|
||
Double Excitation Contribution : 89.0116 %
|
||
|
||
||T1||/||T2|| : 0.3514
|
||
|
||
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 | 57 | | 0.092659 |
|
||
| 5 3 | 1 1 | 25 | | 0.307483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.897457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
Printed all single excitations greater than 0.066298
|
||
|
||
Printed all double excitations greater than 0.188692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6846 %
|
||
|
||
Double Excitation Contribution : 6.3154 %
|
||
|
||
||T1||/||T2|| : 3.8515
|
||
|
||
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 | 56 | | 0.958762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.128172 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.066009 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060861 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.059196 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.055586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.193582
|
||
|
||
Printed all double excitations greater than 0.050261
|
||
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= 0.810664
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369154 10.045203
|
||
2 0.811713 22.087844
|
||
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= 0.811713
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369151 10.045117
|
||
2 0.811685 22.087060
|
||
|
||
Converged root to diff. 0.000029 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.515719919729747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4979 %
|
||
|
||
Double Excitation Contribution : 15.5021 %
|
||
|
||
||T1||/||T2|| : 2.3347
|
||
|
||
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 | 25 | | 0.907925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.338450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.183845
|
||
|
||
Printed all double excitations greater than 0.078746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.9741 %
|
||
|
||
Double Excitation Contribution : 89.0259 %
|
||
|
||
||T1||/||T2|| : 0.3511
|
||
|
||
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 | 57 | | 0.093050 |
|
||
| 5 3 | 1 1 | 25 | | 0.307092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.897458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.066254
|
||
|
||
Printed all double excitations greater than 0.188707
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369151
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.370489 10.081506
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.370489
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.370485 10.081410
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.956919441098705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0764 %
|
||
|
||
Double Excitation Contribution : 14.9236 %
|
||
|
||
||T1||/||T2|| : 2.3876
|
||
|
||
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 | 25 | | 0.911104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.330565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.184474
|
||
|
||
Printed all double excitations greater than 0.077262
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.886881
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3426318104 9.3234858340
|
||
2 0.7319965014 19.9186380403
|
||
3 0.8271307989 22.5073739602
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.984772655977054
|
||
@@ 7 2 -198.595407964917740
|
||
@@ 7 3 -198.500273667450671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0449 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1822 % / 2.7729 %
|
||
|
||
||T1||/||T2|| : 5.7306
|
||
|
||
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 | 25 | | 0.970627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.136900 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.035399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.197023
|
||
|
||
|
||
Printed all double excitations greater than 0.034381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.0381 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3186 % / 76.6434 %
|
||
|
||
||T1||/||T2|| : 0.5162
|
||
|
||
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 | 57 | | 0.162568 |
|
||
| 5 3 | 1 1 | 25 | | 0.402587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.836292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9423
|
||
|
||
|
||
Printed all single excitations greater than 0.091735
|
||
|
||
|
||
Printed all double excitations greater than 0.177721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9398 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5610 % / 1.4992 %
|
||
|
||
||T1||/||T2|| : 6.8949
|
||
|
||
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 | 56 | | 0.973109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.063495 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.031603 |
|
||
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.050289 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.029588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.197929
|
||
|
||
|
||
Printed all double excitations greater than 0.028707
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.827131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342763 9.327045
|
||
2 0.733805 19.967857
|
||
3 0.827080 22.505994
|
||
|
||
Converged root to diff. 0.000051 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.500324394403066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1821 % / 2.7538 %
|
||
|
||
||T1||/||T2|| : 5.7499
|
||
|
||
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 | 25 | | 0.970738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.136271 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.035327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.197042
|
||
|
||
|
||
Printed all double excitations greater than 0.034269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.0286 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3190 % / 76.6524 %
|
||
|
||
||T1||/||T2|| : 0.5160
|
||
|
||
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 | 57 | | 0.163712 |
|
||
| 5 3 | 1 1 | 25 | | 0.401770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.836201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9420
|
||
|
||
|
||
Printed all single excitations greater than 0.091714
|
||
|
||
|
||
Printed all double excitations greater than 0.177732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9451 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5582 % / 1.4967 %
|
||
|
||
||T1||/||T2|| : 6.9039
|
||
|
||
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 | 56 | | 0.973153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.063316 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.031568 |
|
||
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.050116 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.029501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.197934
|
||
|
||
|
||
Printed all double excitations greater than 0.028670
|
||
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= 0.733805
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342965 9.332553
|
||
2 0.736529 20.041987
|
||
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= 0.736529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342963 9.332498
|
||
2 0.736451 20.039851
|
||
|
||
Converged root to diff. 0.000078 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.590953454821687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1819 % / 2.7259 %
|
||
|
||
||T1||/||T2|| : 5.7784
|
||
|
||
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 | 25 | | 0.970898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.135359 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.035221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.197071
|
||
|
||
|
||
Printed all double excitations greater than 0.034105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.0173 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3191 % / 76.6636 %
|
||
|
||
||T1||/||T2|| : 0.5158
|
||
|
||
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 | 57 | | 0.165512 |
|
||
| 5 3 | 1 1 | 25 | | 0.400550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.836059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9417
|
||
|
||
|
||
Printed all single excitations greater than 0.091689
|
||
|
||
|
||
Printed all double excitations greater than 0.177744
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.342963
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343754 9.354017
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.343754
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343754 9.354027
|
||
|
||
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 -198.983650297903722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1956 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1814 % / 2.6230 %
|
||
|
||
||T1||/||T2|| : 5.8872
|
||
|
||
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 | 25 | | 0.971492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.131937 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.034832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.197176
|
||
|
||
|
||
Printed all double excitations greater than 0.033493
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.975359
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5371622189 14.6169275227
|
||
2 0.8642426659 23.5172392319
|
||
3 0.9744540471 26.5162434706
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.790242247388392
|
||
@@ 8 2 -198.463161800448404
|
||
@@ 8 3 -198.352950419229813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1226 %
|
||
|
||
Double Excitation Contribution : 99.8774 %
|
||
|
||
||T1||/||T2|| : 0.0350
|
||
|
||
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 | 37 | | 0.020999 |
|
||
| 3 6 | 1 1 | 30 | | -0.020999 |
|
||
| 6 3 | 1 1 | 17 | | -0.010973 |
|
||
| 7 2 | 1 1 | 10 | | 0.010973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.692738 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.692738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.007003
|
||
|
||
Printed all double excitations greater than 0.199877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3931 %
|
||
|
||
Double Excitation Contribution : 98.6069 %
|
||
|
||
||T1||/||T2|| : 0.1189
|
||
|
||
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 | 37 | | -0.079019 |
|
||
| 3 6 | 1 1 | 30 | | -0.079019 |
|
||
| 6 3 | 1 1 | 17 | | -0.024879 |
|
||
| 7 2 | 1 1 | 10 | | -0.024879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.683195 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.683195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.023606
|
||
|
||
Printed all double excitations greater than 0.198602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7530 %
|
||
|
||
Double Excitation Contribution : 5.2470 %
|
||
|
||
||T1||/||T2|| : 4.2495
|
||
|
||
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 | 37 | | -0.682724 |
|
||
| 3 6 | 1 1 | 30 | | 0.682724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.091481 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.091481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.194682
|
||
|
||
Printed all double excitations greater than 0.045813
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.974454
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.537185 14.617542
|
||
2 0.864303 23.518877
|
||
3 0.974453 26.516202
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.352951929713356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1226 %
|
||
|
||
Double Excitation Contribution : 99.8774 %
|
||
|
||
||T1||/||T2|| : 0.0350
|
||
|
||
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 | 37 | | 0.021001 |
|
||
| 3 6 | 1 1 | 30 | | -0.021001 |
|
||
| 6 3 | 1 1 | 17 | | -0.010973 |
|
||
| 7 2 | 1 1 | 10 | | 0.010973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.692738 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.692738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.007003
|
||
|
||
Printed all double excitations greater than 0.199877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3931 %
|
||
|
||
Double Excitation Contribution : 98.6069 %
|
||
|
||
||T1||/||T2|| : 0.1189
|
||
|
||
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 | 37 | | -0.079019 |
|
||
| 3 6 | 1 1 | 30 | | -0.079019 |
|
||
| 6 3 | 1 1 | 17 | | -0.024879 |
|
||
| 7 2 | 1 1 | 10 | | -0.024879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.683195 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.683195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.023606
|
||
|
||
Printed all double excitations greater than 0.198602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7530 %
|
||
|
||
Double Excitation Contribution : 5.2470 %
|
||
|
||
||T1||/||T2|| : 4.2495
|
||
|
||
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 | 37 | | -0.682724 |
|
||
| 3 6 | 1 1 | 30 | | 0.682724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.091481 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.091481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.194682
|
||
|
||
Printed all double excitations greater than 0.045813
|
||
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= 0.864303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539877 14.690799
|
||
2 0.871376 23.711355
|
||
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= 0.871376
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539708 14.686190
|
||
2 0.870937 23.699411
|
||
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= 0.870937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539718 14.686476
|
||
2 0.870965 23.700153
|
||
|
||
Converged root to diff. -0.000027 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.456439849248738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1248 %
|
||
|
||
Double Excitation Contribution : 99.8752 %
|
||
|
||
||T1||/||T2|| : 0.0354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.021226 |
|
||
| 3 6 | 1 1 | 30 | | -0.021226 |
|
||
| 6 3 | 1 1 | 17 | | -0.011040 |
|
||
| 7 2 | 1 1 | 10 | | 0.011040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.692706 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.692706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.007066
|
||
|
||
Printed all double excitations greater than 0.199875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6091 %
|
||
|
||
Double Excitation Contribution : 98.3909 %
|
||
|
||
||T1||/||T2|| : 0.1279
|
||
|
||
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 | 37 | | -0.085262 |
|
||
| 3 6 | 1 1 | 30 | | -0.085262 |
|
||
| 6 3 | 1 1 | 17 | | -0.025902 |
|
||
| 7 2 | 1 1 | 10 | | -0.025902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.681996 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.681996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.025370
|
||
|
||
Printed all double excitations greater than 0.198384
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.539718
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547190 14.889801
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.547190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547031 14.885479
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.547031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547035 14.885571
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.780369772378890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1311 %
|
||
|
||
Double Excitation Contribution : 99.8689 %
|
||
|
||
||T1||/||T2|| : 0.0362
|
||
|
||
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 | 37 | | 0.021862 |
|
||
| 3 6 | 1 1 | 30 | | -0.021862 |
|
||
| 6 3 | 1 1 | 17 | | -0.011202 |
|
||
| 7 2 | 1 1 | 10 | | 0.011202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.692624 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.692624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.007241
|
||
|
||
Printed all double excitations greater than 0.199869
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.972084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5410135036 14.7217263090
|
||
2 0.7744283501 21.0732673781
|
||
3 0.9496869651 25.8422968874
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.786390962736050
|
||
@@ 8 2 -198.552976116214296
|
||
@@ 8 3 -198.377717501197253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1127 % / 99.3754 %
|
||
|
||
||T1||/||T2|| : 0.0717
|
||
|
||
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 | 37 | | -0.043374 |
|
||
| 3 6 | 1 1 | 30 | | -0.043374 |
|
||
| 6 3 | 1 1 | 17 | | 0.021473 |
|
||
| 7 2 | 1 1 | 10 | | 0.021473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.691015 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.691015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.014310
|
||
|
||
|
||
Printed all double excitations greater than 0.199487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7967 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1346 % / 98.0688 %
|
||
|
||
||T1||/||T2|| : 0.1353
|
||
|
||
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 | 37 | | 0.085486 |
|
||
| 3 6 | 1 1 | 30 | | -0.085486 |
|
||
| 6 3 | 1 1 | 17 | | 0.036619 |
|
||
| 7 2 | 1 1 | 10 | | -0.036619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.682471 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.682471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.026808
|
||
|
||
|
||
Printed all double excitations greater than 0.198195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2878 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4717 % / 1.2405 %
|
||
|
||
||T1||/||T2|| : 7.5765
|
||
|
||
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 | 37 | | 0.690318 |
|
||
| 3 6 | 1 1 | 30 | | 0.690318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.045296 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.045296 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.035309 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.035309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198280
|
||
|
||
|
||
Printed all double excitations greater than 0.026171
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.949687
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.541565 14.736729
|
||
2 0.775985 21.115634
|
||
3 0.949674 25.841952
|
||
|
||
Converged root to diff. 0.000013 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.377730166980882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1126 % / 99.3735 %
|
||
|
||
||T1||/||T2|| : 0.0719
|
||
|
||
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 | 37 | | -0.043475 |
|
||
| 3 6 | 1 1 | 30 | | -0.043475 |
|
||
| 6 3 | 1 1 | 17 | | 0.021491 |
|
||
| 7 2 | 1 1 | 10 | | 0.021491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.691006 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.691006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.014337
|
||
|
||
|
||
Printed all double excitations greater than 0.199485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1348 % / 98.0316 %
|
||
|
||
||T1||/||T2|| : 0.1367
|
||
|
||
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 | 37 | | 0.086449 |
|
||
| 3 6 | 1 1 | 30 | | -0.086449 |
|
||
| 6 3 | 1 1 | 17 | | 0.036866 |
|
||
| 7 2 | 1 1 | 10 | | -0.036866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.682252 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.682252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.027082
|
||
|
||
|
||
Printed all double excitations greater than 0.198158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2900 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4710 % / 1.2391 %
|
||
|
||
||T1||/||T2|| : 7.5815
|
||
|
||
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 | 37 | | 0.690334 |
|
||
| 3 6 | 1 1 | 30 | | 0.690334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.045261 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.045261 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.035277 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.035277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198283
|
||
|
||
|
||
Printed all double excitations greater than 0.026154
|
||
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= 0.775985
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.545684 14.848818
|
||
2 0.787321 21.424105
|
||
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= 0.787321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.545424 14.841732
|
||
2 0.786620 21.405018
|
||
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= 0.786620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.545440 14.842168
|
||
2 0.786663 21.406178
|
||
|
||
Converged root to diff. -0.000043 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.540741870522709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5281 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1123 % / 99.3596 %
|
||
|
||
||T1||/||T2|| : 0.0729
|
||
|
||
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 | 37 | | -0.044198 |
|
||
| 3 6 | 1 1 | 30 | | -0.044198 |
|
||
| 6 3 | 1 1 | 17 | | 0.021660 |
|
||
| 7 2 | 1 1 | 10 | | 0.021660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.690921 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.690921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.014534
|
||
|
||
|
||
Printed all double excitations greater than 0.199471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1155 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1353 % / 97.7492 %
|
||
|
||
||T1||/||T2|| : 0.1470
|
||
|
||
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 | 37 | | 0.093544 |
|
||
| 3 6 | 1 1 | 30 | | -0.093544 |
|
||
| 6 3 | 1 1 | 17 | | 0.038528 |
|
||
| 7 2 | 1 1 | 10 | | -0.038528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.680654 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.680654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.029089
|
||
|
||
|
||
Printed all double excitations greater than 0.197873
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.545440
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.550758 14.986890
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.550758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.550647 14.983856
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.550647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.550649 14.983920
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.776755522824914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5469 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1119 % / 99.3412 %
|
||
|
||
||T1||/||T2|| : 0.0742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.045131 |
|
||
| 3 6 | 1 1 | 30 | | -0.045131 |
|
||
| 6 3 | 1 1 | 17 | | 0.021886 |
|
||
| 7 2 | 1 1 | 10 | | 0.021886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.690816 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.690816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.014791
|
||
|
||
|
||
Printed all double excitations greater than 0.199452
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.7590257569
|
||
Total MP2 energy: -199.3066282381
|
||
Total CC2 energy: -199.3128726532
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0244879 | 27.87773 | 224849.107 | 93.11 |
|
||
| ^1Ag | 2 | 1.1079378 | 30.14852 | 243164.247 | 96.26 |
|
||
| ^1Ag | 3 | 1.1085952 | 30.16641 | 243308.528 | 97.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9356365 | 25.45996 | 205348.478 | 98.83 |
|
||
| ^3Ag | 2 | 1.0143207 | 27.60107 | 222617.661 | 99.28 |
|
||
| ^3Ag | 3 | 1.0687867 | 29.08316 | 234571.556 | 99.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2291872 | 6.23650 | 50300.769 | 96.28 |
|
||
| ^1B3u | 2 | 0.9243687 | 25.15335 | 202875.486 | 94.90 |
|
||
| ^1B3u | 3 | 1.0116353 | 27.52800 | 222028.280 | 93.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1778620 | 4.83987 | 39036.198 | 98.92 |
|
||
| ^3B3u | 2 | 0.9012152 | 24.52331 | 197793.863 | 98.46 |
|
||
| ^3B3u | 3 | 0.9871043 | 26.86048 | 216644.360 | 97.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2291872 | 6.23650 | 50300.769 | 96.28 |
|
||
| ^1B2u | 2 | 0.9243687 | 25.15335 | 202875.486 | 94.90 |
|
||
| ^1B2u | 3 | 1.0116353 | 27.52800 | 222028.280 | 93.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1778620 | 4.83987 | 39036.198 | 98.92 |
|
||
| ^3B2u | 2 | 0.9012152 | 24.52331 | 197793.863 | 98.46 |
|
||
| ^3B2u | 3 | 0.9871043 | 26.86048 | 216644.360 | 97.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1037680 | 30.03505 | 242249.070 | 97.25 |
|
||
| ^1B1g | 2 | 1.1085950 | 30.16640 | 243308.477 | 96.79 |
|
||
| ^1B1g | 3 | 1.1356093 | 30.90150 | 249237.426 | 92.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0687856 | 29.08314 | 234571.331 | 99.20 |
|
||
| ^3B1g | 2 | 1.1045647 | 30.05673 | 242423.932 | 98.97 |
|
||
| ^3B1g | 3 | 1.1329002 | 30.82778 | 248642.849 | 96.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6257549 | 17.02766 | 137337.334 | 96.93 |
|
||
| ^1B1u | 2 | 0.9677174 | 26.33293 | 212389.411 | 95.69 |
|
||
| ^1B1u | 3 | 1.0405298 | 28.31426 | 228369.895 | 94.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3594024 | 9.77984 | 78879.705 | 99.50 |
|
||
| ^3B1u | 2 | 0.9068249 | 24.67596 | 199025.050 | 98.79 |
|
||
| ^3B1u | 3 | 0.9436041 | 25.67677 | 207097.155 | 98.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3954796 | 10.76155 | 86797.736 | 94.92 |
|
||
| ^1B2g | 2 | 0.8396507 | 22.84806 | 184282.030 | 95.32 |
|
||
| ^1B2g | 3 | 1.0566247 | 28.75222 | 231902.307 | 96.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3552027 | 9.66556 | 77957.982 | 98.71 |
|
||
| ^3B2g | 2 | 0.8194840 | 22.29929 | 179855.948 | 98.35 |
|
||
| ^3B2g | 3 | 1.0436791 | 28.39995 | 229061.084 | 98.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3954796 | 10.76155 | 86797.736 | 94.92 |
|
||
| ^1B3g | 2 | 0.8396507 | 22.84806 | 184282.030 | 95.32 |
|
||
| ^1B3g | 3 | 1.0566247 | 28.75222 | 231902.307 | 96.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3552027 | 9.66556 | 77957.982 | 98.71 |
|
||
| ^3B3g | 2 | 0.8194840 | 22.29929 | 179855.948 | 98.35 |
|
||
| ^3B3g | 3 | 1.0436791 | 28.39995 | 229061.084 | 98.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9668186 | 26.30847 | 212192.148 | 95.87 |
|
||
| ^1Au | 2 | 0.9677182 | 26.33295 | 212389.604 | 95.69 |
|
||
| ^1Au | 3 | 1.2745296 | 34.68171 | 279726.903 | 93.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9436049 | 25.67680 | 207097.339 | 98.51 |
|
||
| ^3Au | 2 | 0.9673623 | 26.32327 | 212311.487 | 98.32 |
|
||
| ^3Au | 3 | 1.2604226 | 34.29784 | 276630.779 | 97.36 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.2883847327
|
||
2 ^1Ag -198.2049348140
|
||
3 ^1Ag -198.2042774211
|
||
1 ^3Ag -198.3772361332
|
||
2 ^3Ag -198.2985519459
|
||
3 ^3Ag -198.2440859952
|
||
1 ^1B3u -199.0836854820
|
||
2 ^1B3u -198.3885039180
|
||
3 ^1B3u -198.3012373638
|
||
1 ^3B3u -199.1350106477
|
||
2 ^3B3u -198.4116574940
|
||
3 ^3B3u -198.3257683070
|
||
1 ^1B2u -199.0836854820
|
||
2 ^1B2u -198.3885039180
|
||
3 ^1B2u -198.3012373638
|
||
1 ^3B2u -199.1350106477
|
||
2 ^3B2u -198.4116574940
|
||
3 ^3B2u -198.3257683070
|
||
1 ^1B1g -198.2091046667
|
||
2 ^1B1g -198.2042776530
|
||
3 ^1B1g -198.1772633731
|
||
1 ^3B1g -198.2440870165
|
||
2 ^3B1g -198.2083079334
|
||
3 ^3B1g -198.1799724644
|
||
1 ^1B1u -198.6871177114
|
||
2 ^1B1u -198.3451552836
|
||
3 ^1B1u -198.2723428420
|
||
1 ^3B1u -198.9534702694
|
||
2 ^3B1u -198.4060477952
|
||
3 ^3B1u -198.3692685785
|
||
1 ^1B2g -198.9173930641
|
||
2 ^1B2g -198.4732219367
|
||
3 ^1B2g -198.2562479864
|
||
1 ^3B2g -198.9576699482
|
||
2 ^3B2g -198.4933886509
|
||
3 ^3B2g -198.2691935514
|
||
1 ^1B3g -198.9173930641
|
||
2 ^1B3g -198.4732219367
|
||
3 ^1B3g -198.2562479864
|
||
1 ^3B3g -198.9576699482
|
||
2 ^3B3g -198.4933886509
|
||
3 ^3B3g -198.2691935514
|
||
1 ^1Au -198.3460540801
|
||
2 ^1Au -198.3451544044
|
||
3 ^1Au -198.0383430903
|
||
1 ^3Au -198.3692677391
|
||
2 ^3Au -198.3455103326
|
||
3 ^3Au -198.0524500714
|
||
|
||
|
||
Total SCF energy: -198.7590257569
|
||
Total RSTAR energy: -199.3128726532
|
||
Total CCSD energy: -199.3105632021
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6281225 | 17.09208 | 137856.957 | 0.30 |
|
||
| ^1Ag | 2 | 0.6365800 | 17.32222 | 139713.161 | 1.11 |
|
||
| ^1Ag | 3 | 0.9710203 | 26.42281 | 213114.324 | 79.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9243485 | 25.15280 | 202871.038 | 98.34 |
|
||
| ^3Ag | 2 | 1.0083007 | 27.43726 | 221296.428 | 99.12 |
|
||
| ^3Ag | 3 | 1.0646220 | 28.96984 | 233657.509 | 99.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2261234 | 6.15313 | 49628.341 | 94.88 |
|
||
| ^1B3u | 2 | 0.9325667 | 25.37643 | 204674.727 | 94.71 |
|
||
| ^1B3u | 3 | 1.0262991 | 27.92702 | 225246.624 | 92.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1746415 | 4.75224 | 38329.383 | 98.74 |
|
||
| ^3B3u | 2 | 0.9043874 | 24.60963 | 198490.085 | 98.53 |
|
||
| ^3B3u | 3 | 1.0024507 | 27.27807 | 220012.500 | 96.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2261234 | 6.15313 | 49628.341 | 94.88 |
|
||
| ^1B2u | 2 | 0.9325667 | 25.37643 | 204674.727 | 94.71 |
|
||
| ^1B2u | 3 | 1.0262991 | 27.92702 | 225246.624 | 92.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1746415 | 4.75224 | 38329.383 | 98.74 |
|
||
| ^3B2u | 2 | 0.9043874 | 24.60963 | 198490.085 | 98.53 |
|
||
| ^3B2u | 3 | 1.0024507 | 27.27807 | 220012.500 | 96.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6281225 | 17.09208 | 137856.953 | 0.16 |
|
||
| ^1B1g | 2 | 1.1013472 | 29.96918 | 241717.770 | 96.93 |
|
||
| ^1B1g | 3 | 1.1040685 | 30.04323 | 242315.031 | 94.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6115946 | 16.64234 | 134229.498 | 0.60 |
|
||
| ^3B1g | 2 | 1.0646233 | 28.96987 | 233657.794 | 99.09 |
|
||
| ^3B1g | 3 | 1.0917005 | 29.70668 | 239600.564 | 92.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6225732 | 16.94108 | 136639.030 | 95.61 |
|
||
| ^1B1u | 2 | 0.9747577 | 26.52451 | 213934.589 | 95.30 |
|
||
| ^1B1u | 3 | 1.0525205 | 28.64054 | 231001.542 | 88.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3469961 | 9.44224 | 76156.831 | 99.42 |
|
||
| ^3B1u | 2 | 0.6901126 | 18.77892 | 151462.218 | 1.25 |
|
||
| ^3B1u | 3 | 0.6926579 | 18.84818 | 152020.842 | 1.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3805701 | 10.35584 | 83525.472 | 90.26 |
|
||
| ^1B2g | 2 | 0.8495948 | 23.11865 | 186464.497 | 95.33 |
|
||
| ^1B2g | 3 | 0.9554856 | 26.00009 | 209704.856 | 11.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3485523 | 9.48459 | 76498.394 | 98.14 |
|
||
| ^3B2g | 2 | 0.8268239 | 22.49902 | 181466.879 | 98.31 |
|
||
| ^3B2g | 3 | 0.8868809 | 24.13326 | 194647.862 | 21.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3805701 | 10.35584 | 83525.472 | 90.26 |
|
||
| ^1B3g | 2 | 0.8495948 | 23.11865 | 186464.497 | 95.33 |
|
||
| ^1B3g | 3 | 0.9554856 | 26.00009 | 209704.856 | 11.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3485523 | 9.48459 | 76498.394 | 98.14 |
|
||
| ^3B3g | 2 | 0.8268239 | 22.49902 | 181466.879 | 98.31 |
|
||
| ^3B3g | 3 | 0.8868809 | 24.13326 | 194647.862 | 21.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6868229 | 18.68940 | 150740.195 | 0.29 |
|
||
| ^1Au | 2 | 0.9747591 | 26.52454 | 213934.884 | 95.30 |
|
||
| ^1Au | 3 | 0.9753585 | 26.54086 | 214066.448 | 95.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6901127 | 18.77892 | 151462.230 | 1.25 |
|
||
| ^3Au | 2 | 0.9501863 | 25.85589 | 208541.793 | 98.69 |
|
||
| ^3Au | 3 | 0.9720839 | 26.45175 | 213347.749 | 97.90 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.6824406826
|
||
2 ^1Ag -198.6739831971
|
||
3 ^1Ag -198.3395428838
|
||
1 ^3Ag -198.3862147321
|
||
2 ^3Ag -198.3022624780
|
||
3 ^3Ag -198.2459412491
|
||
1 ^1B3u -199.0844398387
|
||
2 ^1B3u -198.3779965197
|
||
3 ^1B3u -198.2842640571
|
||
1 ^3B3u -199.1359216835
|
||
2 ^3B3u -198.4061758216
|
||
3 ^3B3u -198.3081124828
|
||
1 ^1B2u -199.0844398387
|
||
2 ^1B2u -198.3779965197
|
||
3 ^1B2u -198.2842640571
|
||
1 ^3B2u -199.1359216835
|
||
2 ^3B2u -198.4061758216
|
||
3 ^3B2u -198.3081124828
|
||
1 ^1B1g -198.6824407012
|
||
2 ^1B1g -198.2092159950
|
||
3 ^1B1g -198.2064946755
|
||
1 ^3B1g -198.6989686016
|
||
2 ^3B1g -198.2459399503
|
||
3 ^3B1g -198.2188626975
|
||
1 ^1B1u -198.6879899678
|
||
2 ^1B1u -198.3358054816
|
||
3 ^1B1u -198.2580427244
|
||
1 ^3B1u -198.9635671443
|
||
2 ^3B1u -198.6204505544
|
||
3 ^3B1u -198.6179052749
|
||
1 ^1B2g -198.9299931482
|
||
2 ^1B2g -198.4609684321
|
||
3 ^1B2g -198.3550775647
|
||
1 ^3B2g -198.9620108714
|
||
2 ^3B2g -198.4837392563
|
||
3 ^3B2g -198.4236822766
|
||
1 ^1B3g -198.9299931482
|
||
2 ^1B3g -198.4609684321
|
||
3 ^1B3g -198.3550775647
|
||
1 ^3B3g -198.9620108714
|
||
2 ^3B3g -198.4837392563
|
||
3 ^3B3g -198.4236822766
|
||
1 ^1Au -198.6237403314
|
||
2 ^1Au -198.3358041391
|
||
3 ^1Au -198.3352046912
|
||
1 ^3Au -198.6204504974
|
||
2 ^3Au -198.3603768710
|
||
3 ^3Au -198.3384793228
|
||
|
||
|
||
Total SCF energy: -198.7590257569
|
||
Total RSTAR energy: -199.3105632021
|
||
Total CC3 energy: -199.3274044663
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.4754221 | 12.93689 | 104343.089 | 0.17 |
|
||
| ^1Ag | 2 | 0.4902369 | 13.34003 | 107594.569 | 0.62 |
|
||
| ^1Ag | 3 | 0.8987066 | 24.45505 | 197243.303 | 51.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9209613 | 25.06063 | 202127.634 | 97.84 |
|
||
| ^3Ag | 2 | 1.0079033 | 27.42645 | 221209.212 | 98.86 |
|
||
| ^3Ag | 3 | 1.0640336 | 28.95383 | 233528.375 | 98.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2241792 | 6.10023 | 49201.642 | 93.50 |
|
||
| ^1B3u | 2 | 0.9287445 | 25.27242 | 203835.847 | 89.20 |
|
||
| ^1B3u | 3 | 0.9467839 | 25.76330 | 207795.056 | 5.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1743869 | 4.74531 | 38273.509 | 98.46 |
|
||
| ^3B3u | 2 | 0.8978209 | 24.43095 | 197048.910 | 37.92 |
|
||
| ^3B3u | 3 | 0.9022757 | 24.55217 | 198026.630 | 90.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2241792 | 6.10023 | 49201.642 | 93.50 |
|
||
| ^1B2u | 2 | 0.9287445 | 25.27242 | 203835.847 | 89.20 |
|
||
| ^1B2u | 3 | 0.9467839 | 25.76330 | 207795.056 | 5.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1743869 | 4.74531 | 38273.509 | 98.46 |
|
||
| ^3B2u | 2 | 0.8978209 | 24.43095 | 197048.910 | 37.92 |
|
||
| ^3B2u | 3 | 0.9022757 | 24.55217 | 198026.630 | 90.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4754212 | 12.93687 | 104342.895 | 0.09 |
|
||
| ^1B1g | 2 | 0.9513643 | 25.88794 | 208800.332 | 1.01 |
|
||
| ^1B1g | 3 | 1.1010965 | 29.96236 | 241662.753 | 96.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.4528895 | 12.32375 | 99397.757 | 0.32 |
|
||
| ^3B1g | 2 | 0.8842549 | 24.06180 | 194071.516 | 2.10 |
|
||
| ^3B1g | 3 | 1.0640354 | 28.95388 | 233528.775 | 98.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6134673 | 16.69329 | 134640.510 | 94.72 |
|
||
| ^1B1u | 2 | 0.8709641 | 23.70014 | 191154.532 | 1.61 |
|
||
| ^1B1u | 3 | 0.9191878 | 25.01237 | 201738.391 | 7.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3497786 | 9.51796 | 76767.518 | 99.36 |
|
||
| ^3B1u | 2 | 0.5506495 | 14.98393 | 120853.589 | 0.55 |
|
||
| ^3B1u | 3 | 0.5536849 | 15.06653 | 121519.798 | 0.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3704850 | 10.08141 | 81312.064 | 85.08 |
|
||
| ^1B2g | 2 | 0.8116845 | 22.08706 | 178144.165 | 10.97 |
|
||
| ^1B2g | 3 | 0.8487381 | 23.09534 | 186276.473 | 93.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3437542 | 9.35403 | 75445.319 | 97.20 |
|
||
| ^3B2g | 2 | 0.7364510 | 20.03985 | 161632.313 | 21.02 |
|
||
| ^3B2g | 3 | 0.8270801 | 22.50599 | 181523.092 | 97.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3704850 | 10.08141 | 81312.064 | 85.08 |
|
||
| ^1B3g | 2 | 0.8116845 | 22.08706 | 178144.165 | 10.97 |
|
||
| ^1B3g | 3 | 0.8487381 | 23.09534 | 186276.473 | 93.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3437542 | 9.35403 | 75445.319 | 97.20 |
|
||
| ^3B3g | 2 | 0.7364510 | 20.03985 | 161632.313 | 21.02 |
|
||
| ^3B3g | 3 | 0.8270801 | 22.50599 | 181523.092 | 97.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5470347 | 14.88557 | 120060.237 | 0.13 |
|
||
| ^1Au | 2 | 0.8709646 | 23.70015 | 191154.637 | 1.61 |
|
||
| ^1Au | 3 | 0.9744525 | 26.51620 | 213867.609 | 94.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5506489 | 14.98392 | 120853.473 | 0.55 |
|
||
| ^3Au | 2 | 0.7866626 | 21.40618 | 172652.482 | 2.12 |
|
||
| ^3Au | 3 | 0.9496743 | 25.84195 | 208429.415 | 98.29 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.8519823689
|
||
2 ^1Ag -198.8371675337
|
||
3 ^1Ag -198.4286978430
|
||
1 ^3Ag -198.4064431917
|
||
2 ^3Ag -198.3195011267
|
||
3 ^3Ag -198.2633708885
|
||
1 ^1B3u -199.1032252866
|
||
2 ^1B3u -198.3986600025
|
||
3 ^1B3u -198.3806205204
|
||
1 ^3B3u -199.1530175280
|
||
2 ^3B3u -198.4295835651
|
||
3 ^3B3u -198.4251287441
|
||
1 ^1B2u -199.1032252866
|
||
2 ^1B2u -198.3986600025
|
||
3 ^1B2u -198.3806205204
|
||
1 ^3B2u -199.1530175280
|
||
2 ^3B2u -198.4295835651
|
||
3 ^3B2u -198.4251287441
|
||
1 ^1B1g -198.8519832494
|
||
2 ^1B1g -198.3760401460
|
||
3 ^1B1g -198.2263079346
|
||
1 ^3B1g -198.8745149571
|
||
2 ^3B1g -198.4431495703
|
||
3 ^3B1g -198.2633690660
|
||
1 ^1B1u -198.7139371605
|
||
2 ^1B1u -198.4564403241
|
||
3 ^1B1u -198.4082167130
|
||
1 ^3B1u -198.9776259126
|
||
2 ^3B1u -198.7767549934
|
||
3 ^3B1u -198.7737195211
|
||
1 ^1B2g -198.9569194411
|
||
2 ^1B2g -198.5157199197
|
||
3 ^1B2g -198.4786663986
|
||
1 ^3B2g -198.9836502979
|
||
2 ^3B2g -198.5909534548
|
||
3 ^3B2g -198.5003243944
|
||
1 ^1B3g -198.9569194411
|
||
2 ^1B3g -198.5157199197
|
||
3 ^1B3g -198.4786663986
|
||
1 ^3B3g -198.9836502979
|
||
2 ^3B3g -198.5909534548
|
||
3 ^3B3g -198.5003243944
|
||
1 ^1Au -198.7803697724
|
||
2 ^1Au -198.4564398492
|
||
3 ^1Au -198.3529519297
|
||
1 ^3Au -198.7767555228
|
||
2 ^3Au -198.5407418705
|
||
3 ^3Au -198.3777301670
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 29239.189 5912.648
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:48:00 2019
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 8 hours 7 minutes 20 seconds
|
||
Total wall time used in DALTON: 1 hour 38 minutes 33 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:48:00 2019
|
||
Host name : nazare089.cluster
|