16189 lines
668 KiB
Plaintext
16189 lines
668 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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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 Jan 22 20:06:08 2020
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Host name : nazare085.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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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 2.600
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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-pVQZ"
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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 1.30000000 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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* 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
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
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-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 166 140
|
||
----------------------------------------------------------------------
|
||
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 1.3000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000
|
||
|
||
|
||
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: 1.375861 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.375861
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 17.981920 0.000000 1.000000 0.000000
|
||
IC 17.981920 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 28104.84 MHz ( 0.937477 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 31.153846153846 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
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 s 9 + 10
|
||
6 F pz 15 - 16
|
||
7 F pz 21 - 22
|
||
8 F pz 27 - 28
|
||
9 F pz 33 - 34
|
||
10 F dxx 35 + 36
|
||
11 F dyy 41 + 42
|
||
12 F dzz 45 + 46
|
||
13 F dxx 47 + 48
|
||
14 F dyy 53 + 54
|
||
15 F dzz 57 + 58
|
||
16 F dxx 59 + 60
|
||
17 F dyy 65 + 66
|
||
18 F dzz 69 + 70
|
||
19 F fxxz 75 - 76
|
||
20 F fyyz 85 - 86
|
||
21 F fzzz 89 - 90
|
||
22 F fxxz 95 - 96
|
||
23 F fyyz 105 - 106
|
||
24 F fzzz 109 - 110
|
||
25 F g500 111 + 112
|
||
26 F g500 117 + 118
|
||
27 F g500 121 + 122
|
||
28 F g500 131 + 132
|
||
29 F g500 135 + 136
|
||
30 F g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 F px 11 + 12
|
||
32 F px 17 + 18
|
||
33 F px 23 + 24
|
||
34 F px 29 + 30
|
||
35 F dxz 39 - 40
|
||
36 F dxz 51 - 52
|
||
37 F dxz 63 - 64
|
||
38 F fxxx 71 + 72
|
||
39 F fxyy 77 + 78
|
||
40 F fxzz 81 + 82
|
||
41 F fxxx 91 + 92
|
||
42 F fxyy 97 + 98
|
||
43 F fxzz 101 + 102
|
||
44 F g500 115 - 116
|
||
45 F g500 125 - 126
|
||
46 F g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 F py 13 + 14
|
||
48 F py 19 + 20
|
||
49 F py 25 + 26
|
||
50 F py 31 + 32
|
||
51 F dyz 43 - 44
|
||
52 F dyz 55 - 56
|
||
53 F dyz 67 - 68
|
||
54 F fxxy 73 + 74
|
||
55 F fyyy 83 + 84
|
||
56 F fyzz 87 + 88
|
||
57 F fxxy 93 + 94
|
||
58 F fyyy 103 + 104
|
||
59 F fyzz 107 + 108
|
||
60 F g500 119 - 120
|
||
61 F g500 133 - 134
|
||
62 F g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 F dxy 37 + 38
|
||
64 F dxy 49 + 50
|
||
65 F dxy 61 + 62
|
||
66 F fxyz 79 - 80
|
||
67 F fxyz 99 - 100
|
||
68 F g500 113 + 114
|
||
69 F g500 123 + 124
|
||
70 F g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 F s 1 - 2
|
||
72 F s 3 - 4
|
||
73 F s 5 - 6
|
||
74 F s 7 - 8
|
||
75 F s 9 - 10
|
||
76 F pz 15 + 16
|
||
77 F pz 21 + 22
|
||
78 F pz 27 + 28
|
||
79 F pz 33 + 34
|
||
80 F dxx 35 - 36
|
||
81 F dyy 41 - 42
|
||
82 F dzz 45 - 46
|
||
83 F dxx 47 - 48
|
||
84 F dyy 53 - 54
|
||
85 F dzz 57 - 58
|
||
86 F dxx 59 - 60
|
||
87 F dyy 65 - 66
|
||
88 F dzz 69 - 70
|
||
89 F fxxz 75 + 76
|
||
90 F fyyz 85 + 86
|
||
91 F fzzz 89 + 90
|
||
92 F fxxz 95 + 96
|
||
93 F fyyz 105 + 106
|
||
94 F fzzz 109 + 110
|
||
95 F g500 111 - 112
|
||
96 F g500 117 - 118
|
||
97 F g500 121 - 122
|
||
98 F g500 131 - 132
|
||
99 F g500 135 - 136
|
||
100 F g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 F px 11 - 12
|
||
102 F px 17 - 18
|
||
103 F px 23 - 24
|
||
104 F px 29 - 30
|
||
105 F dxz 39 + 40
|
||
106 F dxz 51 + 52
|
||
107 F dxz 63 + 64
|
||
108 F fxxx 71 - 72
|
||
109 F fxyy 77 - 78
|
||
110 F fxzz 81 - 82
|
||
111 F fxxx 91 - 92
|
||
112 F fxyy 97 - 98
|
||
113 F fxzz 101 - 102
|
||
114 F g500 115 + 116
|
||
115 F g500 125 + 126
|
||
116 F g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 F py 13 - 14
|
||
118 F py 19 - 20
|
||
119 F py 25 - 26
|
||
120 F py 31 - 32
|
||
121 F dyz 43 + 44
|
||
122 F dyz 55 + 56
|
||
123 F dyz 67 + 68
|
||
124 F fxxy 73 - 74
|
||
125 F fyyy 83 - 84
|
||
126 F fyzz 87 - 88
|
||
127 F fxxy 93 - 94
|
||
128 F fyyy 103 - 104
|
||
129 F fyzz 107 - 108
|
||
130 F g500 119 + 120
|
||
131 F g500 133 + 134
|
||
132 F g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 F dxy 37 - 38
|
||
134 F dxy 49 - 50
|
||
135 F dxy 61 - 62
|
||
136 F fxyz 79 + 80
|
||
137 F fxyz 99 + 100
|
||
138 F g500 113 - 114
|
||
139 F g500 123 - 124
|
||
140 F g500 127 - 128
|
||
|
||
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: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.64 seconds
|
||
Total CPU time used in HERMIT: 2.84 seconds
|
||
Total wall time used in HERMIT: 0.72 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
|
||
-26.386051 -1.806110 -0.790261
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.804982
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.804982
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.386099 -1.446408 -0.555470
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.655018
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.655018
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:06:09 2020
|
||
Host name : nazare085.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 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.25 seconds
|
||
WALL time used in FORMSUP is 0.25 seconds
|
||
@ 1 -198.632927770 2.29D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001275
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.764835038 4.75D-01 -1.32D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.999151
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.771919500 9.72D-02 -7.08D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001267
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.772619731 3.59D-02 -7.00D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000366
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.772681996 7.13D-03 -6.23D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000656
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.772684550 7.93D-04 -2.55D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000604
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.772684594 8.89D-05 -4.40D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000607
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.772684594 9.40D-06 -5.75D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000607
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.772684594 7.94D-07 -7.93D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.772684594493 7.94D-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 -26.42463586 -1.78322394 -0.76496627 0.45549929 0.65262016
|
||
1.42495063 1.96445052 1.98967096 2.32439542 4.08866737
|
||
4.10657314 5.07805507 5.20293903 5.27957692 6.49281056
|
||
10.94942040 11.53488067 11.71986414 11.91054410 14.38178769
|
||
14.65500622 14.89366119 14.99798457
|
||
|
||
2 B3u -0.81852670 0.55213241 1.42722453 2.07732547 4.12319604
|
||
4.39636826 5.11796029 5.44025861 11.29770422 11.80007739
|
||
14.29481289 14.78244813 15.11680378 15.40223662 31.28301274
|
||
33.85567002
|
||
|
||
3 B2u -0.81852670 0.55213241 1.42722453 2.07732547 4.12319604
|
||
4.39636826 5.11796029 5.44025861 11.29770422 11.80007739
|
||
14.29481289 14.78244813 15.11680378 15.40223662 31.28301274
|
||
33.85567002
|
||
|
||
4 B1g 1.42495063 4.10657314 5.20293903 11.53488067 11.91054410
|
||
14.89366119 14.99798457 31.19380922
|
||
|
||
5 B1u -26.42436720 -1.48724945 0.11516970 0.53550628 0.90948061
|
||
1.73958590 2.01437343 2.35442496 3.45814559 4.95721583
|
||
5.07210451 5.37199691 5.40010329 6.24860705 7.69353679
|
||
11.34284939 11.92265818 12.26243591 12.95699843 14.42343456
|
||
14.91037197 15.47403755
|
||
|
||
6 B2g -0.65879558 0.66426451 2.12576016 2.37804249 4.58222752
|
||
5.23250207 5.36659901 6.23285956 11.95471941 12.89305290
|
||
14.40667357 14.96586629 15.21020709 16.35174261 31.58783479
|
||
34.19297953
|
||
|
||
7 B3g -0.65879558 0.66426451 2.12576016 2.37804249 4.58222752
|
||
5.23250207 5.36659901 6.23285956 11.95471941 12.89305290
|
||
14.40667357 14.96586629 15.21020709 16.35174261 31.58783480
|
||
34.19297953
|
||
|
||
8 Au 1.73958590 4.95721583 5.40010329 11.92265818 12.26243591
|
||
14.91037197 15.47403755 31.37724382
|
||
|
||
E(LUMO) : 0.11516970 au (symmetry 5)
|
||
- E(HOMO) : -0.65879558 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 0.77396528 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.636 0.345
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.772684594493
|
||
@ Nuclear repulsion: 31.153846153846
|
||
@ Electronic energy: -229.926530748339
|
||
|
||
@ Final gradient norm: 0.000000794391
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:06:09 2020
|
||
Host name : nazare085.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 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 0.7083 -0.0063 0.0034 0.0879 0.0236 -0.0000 -0.2035
|
||
2 F :s 0.0044 0.6448 0.1747 0.0601 0.0534 -0.0000 -1.2554
|
||
3 F :s -0.0001 0.0018 -0.0080 -0.8694 -0.2380 -0.0000 1.9813
|
||
4 F :s -0.0015 0.0039 -0.0030 0.0470 -0.0119 0.0000 -2.3325
|
||
5 F :s -0.0018 -0.0352 0.1132 3.1005 0.5108 0.0000 -2.8680
|
||
6 F :pz -0.0051 -0.0947 0.6369 -0.0962 0.2250 0.0000 -0.1264
|
||
7 F :pz 0.0025 -0.0055 -0.0059 0.1096 -0.5964 -0.0000 -0.4976
|
||
8 F :pz 0.0032 0.0072 0.0220 -0.5405 2.7249 0.0000 2.3287
|
||
9 F :pz 0.0012 0.0149 -0.0180 0.2975 -1.3617 -0.0000 -0.3964
|
||
10 F :dxx -0.0006 0.0013 0.0008 -0.0318 -0.0067 -0.0037 0.0652
|
||
11 F :dyy -0.0006 0.0013 0.0008 -0.0318 -0.0067 0.0037 0.0652
|
||
12 F :dzz -0.0001 0.0021 -0.0028 -0.0329 -0.0129 -0.0000 0.0658
|
||
13 F :dxx 0.0012 -0.0019 -0.0001 -0.0598 -0.0176 -0.0268 0.1320
|
||
14 F :dyy 0.0012 -0.0019 -0.0001 -0.0598 -0.0176 0.0268 0.1320
|
||
15 F :dzz -0.0008 0.0005 -0.0022 -0.0587 -0.0071 0.0000 0.1649
|
||
16 F :dxx 0.0000 0.0007 -0.0049 -0.5726 -0.1598 -0.3476 0.9930
|
||
17 F :dyy 0.0000 0.0007 -0.0049 -0.5726 -0.1598 0.3476 0.9930
|
||
18 F :dzz 0.0001 0.0077 -0.0237 -0.5767 -0.1678 -0.0000 1.2106
|
||
19 F :fxxz -0.0001 0.0001 -0.0002 0.0029 -0.0138 -0.0007 -0.0106
|
||
20 F :fyyz -0.0001 0.0001 -0.0002 0.0029 -0.0138 0.0007 -0.0106
|
||
21 F :fzzz -0.0001 -0.0002 0.0007 0.0029 -0.0128 0.0000 -0.0118
|
||
22 F :fxxz -0.0002 -0.0004 -0.0028 0.0560 -0.2835 0.0091 -0.2496
|
||
23 F :fyyz -0.0002 -0.0004 -0.0028 0.0560 -0.2835 -0.0091 -0.2496
|
||
24 F :fzzz -0.0002 -0.0031 0.0015 0.0565 -0.2819 -0.0000 -0.2347
|
||
25 F :g500 -0.0002 0.0002 0.0001 -0.0106 -0.0026 0.0073 0.0250
|
||
26 F :g500 -0.0003 0.0004 0.0002 -0.0212 -0.0052 0.0000 0.0501
|
||
27 F :g500 -0.0001 0.0006 -0.0002 -0.0204 -0.0041 0.0068 0.0429
|
||
28 F :g500 -0.0002 0.0002 0.0001 -0.0106 -0.0026 -0.0073 0.0250
|
||
29 F :g500 -0.0001 0.0006 -0.0002 -0.0204 -0.0041 -0.0068 0.0429
|
||
30 F :g500 0.0000 0.0007 -0.0009 -0.0109 -0.0050 -0.0000 0.0189
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s 0.1230 0.0172 -0.0696 -0.0000 -0.3840 0.0000
|
||
2 F :s 0.6132 0.1814 0.0221 -0.0000 -0.8508 0.0000
|
||
3 F :s -1.2344 -0.2151 1.2621 0.0000 5.1068 -0.0000
|
||
4 F :s 1.0004 0.5457 -2.2763 -0.0000 -8.2656 0.0000
|
||
5 F :s 2.2146 -0.1221 -0.4532 0.0000 -2.6693 0.0000
|
||
6 F :pz -0.0933 -0.7160 -0.5249 0.0000 0.2960 0.0000
|
||
7 F :pz -0.7999 -1.5978 0.5220 -0.0000 -0.5061 -0.0000
|
||
8 F :pz 3.4779 6.3973 -2.0415 0.0000 2.7217 -0.0000
|
||
9 F :pz -0.8573 -0.5735 0.2466 -0.0000 -0.2901 0.0000
|
||
10 F :dxx -0.0424 -0.0043 0.0560 -0.0011 0.1561 0.0737
|
||
11 F :dyy -0.0424 -0.0043 0.0560 0.0011 0.1561 -0.0737
|
||
12 F :dzz -0.0429 -0.0064 -0.0164 0.0000 0.1727 -0.0000
|
||
13 F :dxx -0.1204 -0.0067 0.0724 -0.0075 0.3866 0.0224
|
||
14 F :dyy -0.1204 -0.0067 0.0724 0.0075 0.3866 -0.0224
|
||
15 F :dzz -0.0043 -0.0249 0.1621 0.0000 0.3528 0.0000
|
||
16 F :dxx -0.9394 0.0090 0.1674 -0.0420 1.3493 -0.2329
|
||
17 F :dyy -0.9394 0.0090 0.1674 0.0420 1.3493 0.2329
|
||
18 F :dzz -0.2965 -0.2273 0.4831 0.0000 1.3247 -0.0000
|
||
19 F :fxxz -0.0147 -0.0284 0.0236 0.0337 -0.0296 0.0006
|
||
20 F :fyyz -0.0147 -0.0284 0.0236 -0.0337 -0.0296 -0.0006
|
||
21 F :fzzz -0.0182 -0.0274 0.0136 0.0000 -0.0258 0.0000
|
||
22 F :fxxz -0.3810 -0.6997 0.2091 -0.3464 -0.3807 -0.0183
|
||
23 F :fyyz -0.3810 -0.6997 0.2091 0.3464 -0.3807 0.0183
|
||
24 F :fzzz -0.3627 -0.7347 0.4391 -0.0000 -0.4329 0.0000
|
||
25 F :g500 -0.0102 -0.0048 0.0291 -0.0003 0.0547 0.0477
|
||
26 F :g500 -0.0205 -0.0096 0.0583 0.0000 0.1095 0.0000
|
||
27 F :g500 -0.0318 0.0021 0.0022 0.0055 0.1166 0.0501
|
||
28 F :g500 -0.0102 -0.0048 0.0291 0.0003 0.0547 -0.0477
|
||
29 F :g500 -0.0318 0.0021 0.0022 -0.0055 0.1166 -0.0501
|
||
30 F :g500 -0.0256 0.0015 -0.0239 0.0000 0.0654 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6843 0.3372 -0.1785 -0.7085 0.1114 -0.0000 -0.5794
|
||
2 F :px -0.0057 -0.5029 -0.1055 -1.6166 -0.3393 -0.0000 1.2579
|
||
3 F :px 0.0023 2.3857 0.4607 6.9691 1.6735 0.0000 -6.8335
|
||
4 F :px -0.0219 -1.0877 -0.0482 -0.6717 -0.2187 -0.0000 0.6658
|
||
5 F :dxz -0.0018 -0.0003 -0.0091 0.0018 0.0416 -0.0000 0.0221
|
||
6 F :dxz -0.0030 -0.0027 -0.0596 0.0098 -0.0387 -0.0000 0.0199
|
||
7 F :dxz -0.0120 -0.0232 -0.6176 0.1526 -0.2113 0.0000 -0.1036
|
||
8 F :fxxx 0.0001 -0.0124 -0.0031 -0.0315 -0.0215 0.0140 0.0706
|
||
9 F :fxyy 0.0001 -0.0124 -0.0031 -0.0315 -0.0215 -0.0421 0.0706
|
||
10 F :fxzz 0.0008 -0.0113 0.0009 -0.0323 0.0176 -0.0000 0.0775
|
||
11 F :fxxx -0.0011 -0.2479 -0.0475 -0.7551 -0.1298 -0.1493 1.0437
|
||
12 F :fxyy -0.0011 -0.2479 -0.0475 -0.7551 -0.1298 0.4479 1.0437
|
||
13 F :fxzz 0.0033 -0.2515 -0.0618 -0.7606 -0.6210 -0.0000 0.9593
|
||
14 F :g500 -0.0002 0.0009 0.0113 -0.0022 0.0312 0.0015 0.0136
|
||
15 F :g500 -0.0002 0.0009 0.0113 -0.0022 0.0312 -0.0044 0.0136
|
||
16 F :g500 -0.0006 0.0009 0.0122 -0.0017 0.0386 -0.0000 0.0105
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px 0.0326 0.3502 -0.0000 5.2992
|
||
2 F :px -0.0521 -0.2849 0.0000 -2.5159
|
||
3 F :px 0.4856 0.1370 0.0000 -5.7991
|
||
4 F :px -0.0425 -0.1075 0.0000 -1.0770
|
||
5 F :dxz 0.1479 0.0019 0.0000 -0.0222
|
||
6 F :dxz 0.0299 0.2835 -0.0000 0.3024
|
||
7 F :dxz -0.4416 -0.0091 -0.0000 -0.0003
|
||
8 F :fxxx -0.0072 0.0037 -0.0014 0.0518
|
||
9 F :fxyy -0.0072 0.0037 0.0041 0.0518
|
||
10 F :fxzz -0.0138 0.0052 0.0000 0.0151
|
||
11 F :fxxx -0.1232 -0.0278 -0.0024 0.5634
|
||
12 F :fxyy -0.1232 -0.0278 0.0072 0.5634
|
||
13 F :fxzz 0.0454 -0.0769 -0.0000 0.5671
|
||
14 F :g500 0.0881 0.1284 -0.1440 -0.0516
|
||
15 F :g500 0.0881 0.1284 0.4319 -0.0516
|
||
16 F :g500 0.1050 -0.2406 -0.0000 -0.0196
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6843 0.3372 -0.1785 -0.7085 0.1114 0.0000 -0.5794
|
||
2 F :py -0.0057 -0.5029 -0.1055 -1.6166 -0.3393 -0.0000 1.2579
|
||
3 F :py 0.0023 2.3857 0.4607 6.9691 1.6735 0.0000 -6.8335
|
||
4 F :py -0.0219 -1.0877 -0.0482 -0.6717 -0.2187 -0.0000 0.6658
|
||
5 F :dyz -0.0018 -0.0003 -0.0091 0.0018 0.0416 0.0000 0.0221
|
||
6 F :dyz -0.0030 -0.0027 -0.0596 0.0098 -0.0387 -0.0000 0.0199
|
||
7 F :dyz -0.0120 -0.0232 -0.6176 0.1526 -0.2113 0.0000 -0.1036
|
||
8 F :fxxy 0.0001 -0.0124 -0.0031 -0.0315 -0.0215 -0.0421 0.0706
|
||
9 F :fyyy 0.0001 -0.0124 -0.0031 -0.0315 -0.0215 0.0140 0.0706
|
||
10 F :fyzz 0.0008 -0.0113 0.0009 -0.0323 0.0176 -0.0000 0.0775
|
||
11 F :fxxy -0.0011 -0.2479 -0.0475 -0.7551 -0.1298 0.4479 1.0437
|
||
12 F :fyyy -0.0011 -0.2479 -0.0475 -0.7551 -0.1298 -0.1493 1.0437
|
||
13 F :fyzz 0.0033 -0.2515 -0.0618 -0.7606 -0.6210 -0.0000 0.9593
|
||
14 F :g500 -0.0002 0.0009 0.0113 -0.0022 0.0312 -0.0044 0.0136
|
||
15 F :g500 -0.0002 0.0009 0.0113 -0.0022 0.0312 0.0015 0.0136
|
||
16 F :g500 -0.0006 0.0009 0.0122 -0.0017 0.0386 0.0000 0.0105
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py 0.0326 0.3502 0.0000 5.2992
|
||
2 F :py -0.0521 -0.2849 -0.0000 -2.5159
|
||
3 F :py 0.4856 0.1370 -0.0000 -5.7991
|
||
4 F :py -0.0425 -0.1075 -0.0000 -1.0770
|
||
5 F :dyz 0.1479 0.0019 0.0000 -0.0222
|
||
6 F :dyz 0.0299 0.2835 -0.0000 0.3024
|
||
7 F :dyz -0.4416 -0.0091 -0.0000 -0.0003
|
||
8 F :fxxy -0.0072 0.0037 0.0041 0.0518
|
||
9 F :fyyy -0.0072 0.0037 -0.0014 0.0518
|
||
10 F :fyzz -0.0138 0.0052 0.0000 0.0151
|
||
11 F :fxxy -0.1232 -0.0278 0.0072 0.5634
|
||
12 F :fyyy -0.1232 -0.0278 -0.0024 0.5634
|
||
13 F :fyzz 0.0454 -0.0769 0.0000 0.5671
|
||
14 F :g500 0.0881 0.1284 0.4319 -0.0516
|
||
15 F :g500 0.0881 0.1284 -0.1440 -0.0516
|
||
16 F :g500 0.1050 -0.2406 0.0000 -0.0196
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0074 0.0023 0.1474 -0.0114 -0.0000 -0.1802 -0.0195
|
||
2 F :dxy 0.0537 0.0151 0.0448 0.0372 0.0000 3.9773 0.5508
|
||
3 F :dxy 0.6951 0.0839 -0.4657 -0.0186 -0.0000 0.1085 -0.0115
|
||
4 F :fxyz 0.0014 -0.0673 0.0012 0.0273 0.0000 -0.1167 0.7984
|
||
5 F :fxyz -0.0181 0.6927 -0.0366 0.0392 0.0000 0.0527 -0.3136
|
||
6 F :g500 -0.0146 0.0006 0.0955 -0.0796 -0.2041 -0.5043 -0.0642
|
||
7 F :g500 -0.0146 0.0006 0.0955 -0.0796 0.2041 -0.5043 -0.0642
|
||
8 F :g500 -0.0137 -0.0111 0.1003 0.4531 0.0000 -0.5007 -0.0964
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7852
|
||
2 F :dxy 15.3321
|
||
3 F :dxy -0.4313
|
||
6 F :g500 -1.6349
|
||
7 F :g500 -1.6349
|
||
8 F :g500 -1.6411
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7082 -0.0041 0.0013 0.0371 0.0908 -0.0000 -0.1101
|
||
2 F :s 0.0042 0.7064 -0.2389 0.0421 0.1381 -0.0000 -0.6539
|
||
3 F :s -0.0002 0.0092 -0.0143 -0.3315 -1.1412 0.0000 1.0373
|
||
4 F :s -0.0013 0.0024 0.0394 0.2114 -1.0891 -0.0000 -1.3677
|
||
5 F :s -0.0014 0.0095 -0.4751 0.0638 9.0965 -0.0000 -0.2620
|
||
6 F :pz -0.0050 0.1034 0.6934 -0.4035 0.0900 0.0000 -0.6575
|
||
7 F :pz 0.0029 -0.0007 0.0498 0.3151 -0.2459 0.0000 -0.7603
|
||
8 F :pz 0.0019 -0.0142 -0.2527 -1.6714 1.1831 -0.0000 3.7429
|
||
9 F :pz 0.0010 -0.0131 0.5182 1.5861 -2.9068 0.0000 -1.0693
|
||
10 F :dxx -0.0005 0.0022 -0.0020 -0.0131 -0.0340 -0.0028 0.0348
|
||
11 F :dyy -0.0005 0.0022 -0.0020 -0.0131 -0.0340 0.0028 0.0348
|
||
12 F :dzz -0.0001 0.0005 0.0001 -0.0132 -0.0360 0.0000 0.0349
|
||
13 F :dxx 0.0013 -0.0008 -0.0020 -0.0232 -0.0784 -0.0373 0.0677
|
||
14 F :dyy 0.0013 -0.0008 -0.0020 -0.0232 -0.0784 0.0373 0.0677
|
||
15 F :dzz -0.0008 -0.0003 0.0020 -0.0172 -0.0981 0.0000 0.0813
|
||
16 F :dxx 0.0000 0.0049 0.0035 -0.1534 -1.0085 -0.3994 0.3890
|
||
17 F :dyy 0.0000 0.0049 0.0035 -0.1534 -1.0085 0.3994 0.3890
|
||
18 F :dzz 0.0003 -0.0000 -0.0004 -0.2989 -0.9163 0.0000 1.0486
|
||
19 F :fxxz -0.0001 -0.0000 0.0022 0.0119 -0.0053 0.0010 -0.0290
|
||
20 F :fyyz -0.0001 -0.0000 0.0022 0.0119 -0.0053 -0.0010 -0.0290
|
||
21 F :fzzz -0.0001 0.0002 0.0022 0.0088 -0.0037 0.0000 -0.0217
|
||
22 F :fxxz -0.0000 0.0006 0.0288 0.1666 -0.1122 -0.0082 -0.4046
|
||
23 F :fyyz -0.0000 0.0006 0.0288 0.1666 -0.1122 0.0082 -0.4046
|
||
24 F :fzzz -0.0001 0.0012 0.0315 0.1852 -0.1238 0.0000 -0.4585
|
||
25 F :g500 -0.0002 0.0004 -0.0005 -0.0049 -0.0114 0.0084 0.0151
|
||
26 F :g500 -0.0003 0.0009 -0.0010 -0.0098 -0.0228 0.0000 0.0302
|
||
27 F :g500 -0.0001 0.0006 -0.0002 -0.0059 -0.0274 0.0080 0.0160
|
||
28 F :g500 -0.0002 0.0004 -0.0005 -0.0049 -0.0114 -0.0084 0.0151
|
||
29 F :g500 -0.0001 0.0006 -0.0002 -0.0059 -0.0274 -0.0080 0.0160
|
||
30 F :g500 0.0000 0.0001 0.0001 -0.0035 -0.0127 0.0000 0.0075
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s 0.2025 0.0567 -0.0000 0.1589 -0.3567
|
||
2 F :s 1.1644 0.3005 -0.0000 0.2741 -0.8273
|
||
3 F :s -2.4027 -1.2211 0.0000 -2.1041 5.7650
|
||
4 F :s 0.9775 1.3311 -0.0000 3.6267 -7.9982
|
||
5 F :s 9.4594 -0.0680 -0.0000 0.0190 -7.3510
|
||
6 F :pz -0.1640 0.0416 -0.0000 -0.3005 0.0493
|
||
7 F :pz -0.3308 -3.6204 0.0000 0.6398 0.3495
|
||
8 F :pz 1.5801 14.2586 0.0000 -4.5732 -2.1764
|
||
9 F :pz -2.2775 0.0536 0.0000 0.9329 1.4884
|
||
10 F :dxx -0.0705 -0.0312 -0.0300 -0.0867 0.1326
|
||
11 F :dyy -0.0705 -0.0312 0.0300 -0.0867 0.1326
|
||
12 F :dzz -0.0651 -0.0012 0.0000 -0.0284 0.2015
|
||
13 F :dxx -0.1906 -0.0456 -0.0093 -0.1696 0.4220
|
||
14 F :dyy -0.1906 -0.0456 0.0093 -0.1696 0.4220
|
||
15 F :dzz -0.1643 -0.2227 0.0000 -0.1118 0.5200
|
||
16 F :dxx -1.8600 -0.3198 0.0572 -0.3660 2.0761
|
||
17 F :dyy -1.8600 -0.3198 -0.0572 -0.3660 2.0761
|
||
18 F :dzz -1.1892 -2.3091 0.0000 -0.9053 1.5376
|
||
19 F :fxxz -0.0093 -0.0251 -0.0272 0.0688 0.0221
|
||
20 F :fyyz -0.0093 -0.0251 0.0272 0.0688 0.0221
|
||
21 F :fzzz -0.0048 -0.0249 0.0000 0.0549 0.0106
|
||
22 F :fxxz -0.1557 -1.3711 0.3575 0.6996 0.2756
|
||
23 F :fyyz -0.1557 -1.3711 -0.3575 0.6996 0.2756
|
||
24 F :fzzz -0.1834 -1.3975 -0.0000 0.7861 0.3058
|
||
25 F :g500 -0.0223 -0.0202 -0.0201 -0.0358 0.0444
|
||
26 F :g500 -0.0447 -0.0405 -0.0000 -0.0717 0.0888
|
||
27 F :g500 -0.0585 -0.0075 -0.0140 -0.0261 0.1421
|
||
28 F :g500 -0.0223 -0.0202 0.0201 -0.0358 0.0444
|
||
29 F :g500 -0.0585 -0.0075 0.0140 -0.0261 0.1421
|
||
30 F :g500 -0.0289 0.0132 0.0000 -0.0018 0.0818
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7495 -0.3054 -0.4669 0.4633 0.0000 0.6400 0.1298
|
||
2 F :px -0.0033 0.5726 -1.1765 1.4842 -0.0000 -1.5694 -0.0514
|
||
3 F :px -0.0041 -2.6511 5.0722 -6.1543 0.0000 7.9655 0.1291
|
||
4 F :px 0.0160 1.6815 -1.0716 0.4935 -0.0000 -0.9646 0.1617
|
||
5 F :dxz 0.0000 0.0024 0.0007 -0.0042 0.0000 -0.0119 0.1602
|
||
6 F :dxz -0.0002 0.0021 0.0815 0.0784 0.0000 -0.0055 -0.0071
|
||
7 F :dxz 0.0019 -0.0088 0.7642 0.8323 -0.0000 -0.0345 -0.5975
|
||
8 F :fxxx 0.0002 0.0125 -0.0220 0.0238 0.0134 -0.0740 -0.0036
|
||
9 F :fxyy 0.0002 0.0125 -0.0220 0.0238 -0.0402 -0.0740 -0.0036
|
||
10 F :fxzz 0.0007 0.0119 -0.0220 0.0249 -0.0000 -0.0736 0.0053
|
||
11 F :fxxx 0.0003 0.2734 -0.5445 0.6580 -0.1522 -1.1585 -0.0004
|
||
12 F :fxyy 0.0003 0.2734 -0.5445 0.6580 0.4567 -1.1585 -0.0004
|
||
13 F :fxzz 0.0011 0.2712 -0.5351 0.6709 -0.0000 -1.1247 -0.1866
|
||
14 F :g500 0.0000 0.0013 -0.0171 -0.0188 -0.0005 -0.0054 0.1045
|
||
15 F :g500 0.0000 0.0013 -0.0171 -0.0188 0.0016 -0.0054 0.1045
|
||
16 F :g500 0.0001 0.0014 -0.0146 -0.0153 0.0000 -0.0094 0.0913
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px 0.0015 0.0000 1.0338 5.1343
|
||
2 F :px 0.6106 -0.0000 -0.4794 -2.3359
|
||
3 F :px -2.2541 -0.0000 -1.3165 -5.9750
|
||
4 F :px -0.0753 -0.0000 -0.2353 -0.9412
|
||
5 F :dxz -0.0806 0.0000 0.0050 0.0173
|
||
6 F :dxz 0.0773 -0.0000 0.1884 -0.5425
|
||
7 F :dxz 1.0436 0.0000 0.2252 -0.0439
|
||
8 F :fxxx -0.0054 0.0037 0.0537 0.0221
|
||
9 F :fxyy -0.0054 -0.0111 0.0537 0.0221
|
||
10 F :fxzz 0.0425 0.0000 -0.1134 0.1029
|
||
11 F :fxxx 0.3944 0.0005 0.1336 0.5900
|
||
12 F :fxyy 0.3944 -0.0015 0.1336 0.5900
|
||
13 F :fxzz -0.3954 0.0000 0.0414 0.5892
|
||
14 F :g500 -0.0491 -0.1446 -0.1895 0.0953
|
||
15 F :g500 -0.0491 0.4339 -0.1895 0.0953
|
||
16 F :g500 -0.0719 0.0000 0.1822 0.0368
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7495 -0.3054 -0.4669 0.4633 0.0000 0.6400 0.1298
|
||
2 F :py -0.0033 0.5726 -1.1765 1.4842 -0.0000 -1.5694 -0.0514
|
||
3 F :py -0.0041 -2.6511 5.0722 -6.1543 0.0000 7.9655 0.1291
|
||
4 F :py 0.0160 1.6815 -1.0716 0.4935 -0.0000 -0.9646 0.1617
|
||
5 F :dyz 0.0000 0.0024 0.0007 -0.0042 -0.0000 -0.0119 0.1602
|
||
6 F :dyz -0.0002 0.0021 0.0815 0.0784 0.0000 -0.0055 -0.0071
|
||
7 F :dyz 0.0019 -0.0088 0.7642 0.8323 -0.0000 -0.0345 -0.5975
|
||
8 F :fxxy 0.0002 0.0125 -0.0220 0.0238 -0.0402 -0.0740 -0.0036
|
||
9 F :fyyy 0.0002 0.0125 -0.0220 0.0238 0.0134 -0.0740 -0.0036
|
||
10 F :fyzz 0.0007 0.0119 -0.0220 0.0249 -0.0000 -0.0736 0.0053
|
||
11 F :fxxy 0.0003 0.2734 -0.5445 0.6580 0.4567 -1.1585 -0.0004
|
||
12 F :fyyy 0.0003 0.2734 -0.5445 0.6580 -0.1522 -1.1585 -0.0004
|
||
13 F :fyzz 0.0011 0.2712 -0.5351 0.6709 -0.0000 -1.1247 -0.1866
|
||
14 F :g500 0.0000 0.0013 -0.0171 -0.0188 0.0016 -0.0054 0.1045
|
||
15 F :g500 0.0000 0.0013 -0.0171 -0.0188 -0.0005 -0.0054 0.1045
|
||
16 F :g500 0.0001 0.0014 -0.0146 -0.0153 -0.0000 -0.0094 0.0913
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py 0.0015 0.0000 1.0338 5.1343
|
||
2 F :py 0.6106 -0.0000 -0.4794 -2.3359
|
||
3 F :py -2.2541 -0.0000 -1.3165 -5.9750
|
||
4 F :py -0.0753 -0.0000 -0.2353 -0.9412
|
||
5 F :dyz -0.0806 0.0000 0.0050 0.0173
|
||
6 F :dyz 0.0773 -0.0000 0.1884 -0.5425
|
||
7 F :dyz 1.0436 0.0000 0.2252 -0.0439
|
||
8 F :fxxy -0.0054 -0.0111 0.0537 0.0221
|
||
9 F :fyyy -0.0054 0.0037 0.0537 0.0221
|
||
10 F :fyzz 0.0425 0.0000 -0.1134 0.1029
|
||
11 F :fxxy 0.3944 -0.0015 0.1336 0.5900
|
||
12 F :fyyy 0.3944 0.0005 0.1336 0.5900
|
||
13 F :fyzz -0.3954 0.0000 0.0414 0.5892
|
||
14 F :g500 -0.0491 0.4339 -0.1895 0.0953
|
||
15 F :g500 -0.0491 -0.1446 -0.1895 0.0953
|
||
16 F :g500 -0.0719 0.0000 0.1822 0.0368
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0055 0.0601 0.1474 0.0000 0.0067 -0.1945 0.0442
|
||
2 F :dxy 0.0746 0.0186 0.0069 0.0000 -0.0897 4.0222 -0.7056
|
||
3 F :dxy 0.7989 -0.1145 -0.5822 -0.0000 0.0473 0.1301 -0.0886
|
||
4 F :fxyz -0.0020 0.0543 -0.0268 0.0000 -0.0818 -0.1309 -0.8180
|
||
5 F :fxyz 0.0163 -0.7150 0.3622 -0.0000 -0.0351 0.0495 0.4302
|
||
6 F :g500 -0.0167 0.0401 0.0935 -0.2042 -0.0700 -0.5094 0.1030
|
||
7 F :g500 -0.0167 0.0401 0.0935 0.2042 -0.0700 -0.5094 0.1030
|
||
8 F :g500 -0.0160 0.0281 0.1040 -0.0000 0.4740 -0.5098 0.0257
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7925
|
||
2 F :dxy 15.3401
|
||
3 F :dxy -0.4761
|
||
6 F :g500 -1.6346
|
||
7 F :g500 -1.6346
|
||
8 F :g500 -1.6303
|
||
|
||
Total CPU time used in SIRIUS : 0.65 seconds
|
||
Total wall time used in SIRIUS : 0.36 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:06:09 2020
|
||
Host name : nazare085.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4246
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4244
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.3426233491943833
|
||
Iter. 1: Coupled cluster CC2 energy : -199.3425881867516409
|
||
Iter. 2: Coupled cluster CC2 energy : -199.3492882078704440
|
||
Iter. 3: Coupled cluster CC2 energy : -199.3504804165828261
|
||
Iter. 4: Coupled cluster CC2 energy : -199.3503890771212639
|
||
Iter. 5: Coupled cluster CC2 energy : -199.3503781587477874
|
||
Iter. 6: Coupled cluster CC2 energy : -199.3503876808746043
|
||
Iter. 7: Coupled cluster CC2 energy : -199.3503873939982043
|
||
Iter. 8: Coupled cluster CC2 energy : -199.3503874016458610
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.350387401646
|
||
Final 2-norm of the CC vector function: 5.90539396D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7726845945
|
||
|
||
Total MP2 energy: -199.3426233492
|
||
|
||
Total CC2 energy: -199.3503874016
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
Start vector guessed from diagonal
|
||
... selected element no.128
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8909964939 24.2452479259
|
||
2 0.8951856584 24.3592408897
|
||
3 0.9049252574 24.6242688595
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.459390907723332
|
||
@@ 1 2 -198.455201743256453
|
||
@@ 1 3 -198.445462144280953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0818 %
|
||
|
||
Double Excitation Contribution : 3.9182 %
|
||
|
||
||T1||/||T2|| : 4.9519
|
||
|
||
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 | 55 | | 0.321554 |
|
||
| 3 3 | 1 1 | 70 | | -0.321554 |
|
||
| 6 6 | 1 1 | 113 | | -0.612495 |
|
||
| 7 7 | 1 1 | 128 | | 0.612495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.045828 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.045828 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.068501 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.068501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.196043
|
||
|
||
Printed all double excitations greater than 0.039589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1663 %
|
||
|
||
Double Excitation Contribution : 4.8337 %
|
||
|
||
||T1||/||T2|| : 4.4371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.816572 |
|
||
| 2 2 | 1 1 | 55 | | 0.322630 |
|
||
| 3 3 | 1 1 | 70 | | 0.322630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.061169 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.068147 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.068147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9423
|
||
|
||
Printed all single excitations greater than 0.195106
|
||
|
||
Printed all double excitations greater than 0.043972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3052 %
|
||
|
||
Double Excitation Contribution : 6.6948 %
|
||
|
||
||T1||/||T2|| : 3.7332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | -0.446781 |
|
||
| 2 2 | 1 1 | 55 | | 0.338265 |
|
||
| 3 3 | 1 1 | 70 | | 0.338265 |
|
||
| 6 6 | 1 1 | 113 | | 0.494125 |
|
||
| 7 7 | 1 1 | 128 | | 0.494125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.086022 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.086022 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.083879 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.083879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.193189
|
||
|
||
Printed all double excitations greater than 0.051749
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
Start vector guessed from diagonal
|
||
... selected element no.128
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8307351388 22.6054530378
|
||
2 0.8688765035 23.6433323680
|
||
3 0.8762101283 23.8428904502
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.519652262876662
|
||
@@ 1 2 -198.481510898136122
|
||
@@ 1 3 -198.474177273330611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8933 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4855 % / 0.6212 %
|
||
|
||
||T1||/||T2|| : 9.4530
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.237684 |
|
||
| 2 2 | 1 1 | 55 | | -0.440901 |
|
||
| 3 3 | 1 1 | 70 | | -0.440901 |
|
||
| 6 6 | 1 1 | 113 | | 0.493624 |
|
||
| 7 7 | 1 1 | 128 | | 0.493624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.023727 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.023727 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.024614 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.024614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.198890
|
||
|
||
|
||
Printed all double excitations greater than 0.021040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6953 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4207 % / 0.8839 %
|
||
|
||
||T1||/||T2|| : 8.6976
|
||
|
||
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 | 55 | | 0.443028 |
|
||
| 3 3 | 1 1 | 70 | | -0.443028 |
|
||
| 6 6 | 1 1 | 113 | | -0.541860 |
|
||
| 7 7 | 1 1 | 128 | | 0.541860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 28920 | -0.024049 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.026004 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (+) 29880 | 0.024049 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198691
|
||
|
||
|
||
Printed all double excitations greater than 0.022844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7630 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3801 % / 0.8569 %
|
||
|
||
||T1||/||T2|| : 8.9353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.873903 |
|
||
| 5 5 | 1 1 | 85 | | -0.406049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.031288 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.027344 |
|
||
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.022707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.198759
|
||
|
||
|
||
Printed all double excitations greater than 0.022244
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1951643938 5.3106933037
|
||
2 0.7387603532 20.1026918099
|
||
3 0.8044772036 21.8909382760
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.155223007850310
|
||
@@ 2 2 -198.611627048450345
|
||
@@ 2 3 -198.545910198020096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7965 %
|
||
|
||
Double Excitation Contribution : 4.2035 %
|
||
|
||
||T1||/||T2|| : 4.7739
|
||
|
||
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 | 81 | | 0.960979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.126672 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.050865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.195751
|
||
|
||
Printed all double excitations greater than 0.041005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2091 %
|
||
|
||
Double Excitation Contribution : 5.7909 %
|
||
|
||
||T1||/||T2|| : 4.0334
|
||
|
||
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 | 82 | | 0.949694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.119091 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.055670 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | -0.048311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.194123
|
||
|
||
Printed all double excitations greater than 0.048129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8370 %
|
||
|
||
Double Excitation Contribution : 7.1630 %
|
||
|
||
||T1||/||T2|| : 3.6001
|
||
|
||
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 | 31 | | 0.955279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.055428 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.166769 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.064388 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.059517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.192704
|
||
|
||
Printed all double excitations greater than 0.053528
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1475905719 4.0161437565
|
||
2 0.7240054289 19.7011898965
|
||
3 0.7878072108 21.4373246966
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.202796829789719
|
||
@@ 2 2 -198.626381972722271
|
||
@@ 2 3 -198.562580190840691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7989 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2961 % / 0.9050 %
|
||
|
||
||T1||/||T2|| : 9.0695
|
||
|
||
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 | 81 | | 0.972492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.053645 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.023696 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.024645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.198795
|
||
|
||
|
||
Printed all double excitations greater than 0.021919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0963 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6717 % / 1.2319 %
|
||
|
||
||T1||/||T2|| : 7.1785
|
||
|
||
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 | 31 | | 0.271352 |
|
||
| 5 6 | 2 1 | 82 | | 0.930913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.056078 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.054461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198087
|
||
|
||
|
||
Printed all double excitations greater than 0.027595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8969 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2102 % / 1.8929 %
|
||
|
||
||T1||/||T2|| : 5.5880
|
||
|
||
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 | 31 | | 0.938336 |
|
||
| 5 6 | 2 1 | 82 | | -0.236328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.076830 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | -0.037654 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.038326 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.086272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.196872
|
||
|
||
|
||
Printed all double excitations greater than 0.035231
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1951643938 5.3106933037
|
||
2 0.7387603532 20.1026918099
|
||
3 0.8044772036 21.8909382760
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.155223007850310
|
||
@@ 3 2 -198.611627048450345
|
||
@@ 3 3 -198.545910198020096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7965 %
|
||
|
||
Double Excitation Contribution : 4.2035 %
|
||
|
||
||T1||/||T2|| : 4.7739
|
||
|
||
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 | 89 | | 0.960979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.126672 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.050865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.195751
|
||
|
||
Printed all double excitations greater than 0.041005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2091 %
|
||
|
||
Double Excitation Contribution : 5.7909 %
|
||
|
||
||T1||/||T2|| : 4.0334
|
||
|
||
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 | 90 | | 0.949694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.119091 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.055670 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | -0.048311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.194123
|
||
|
||
Printed all double excitations greater than 0.048129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8370 %
|
||
|
||
Double Excitation Contribution : 7.1630 %
|
||
|
||
||T1||/||T2|| : 3.6001
|
||
|
||
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 | 39 | | 0.955279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.055428 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.166769 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.064388 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.059517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.192704
|
||
|
||
Printed all double excitations greater than 0.053528
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1475905719 4.0161437565
|
||
2 0.7240054289 19.7011898965
|
||
3 0.7878072108 21.4373246966
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.202796829789747
|
||
@@ 3 2 -198.626381972722299
|
||
@@ 3 3 -198.562580190840720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7989 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2961 % / 0.9050 %
|
||
|
||
||T1||/||T2|| : 9.0695
|
||
|
||
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 | 89 | | 0.972492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.053645 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.023696 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.024645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.198795
|
||
|
||
|
||
Printed all double excitations greater than 0.021919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0963 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6717 % / 1.2319 %
|
||
|
||
||T1||/||T2|| : 7.1785
|
||
|
||
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 | 39 | | 0.271352 |
|
||
| 5 7 | 2 1 | 90 | | 0.930913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.056078 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.054461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198087
|
||
|
||
|
||
Printed all double excitations greater than 0.027595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8969 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2102 % / 1.8929 %
|
||
|
||
||T1||/||T2|| : 5.5880
|
||
|
||
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 | 39 | | 0.938336 |
|
||
| 5 7 | 2 1 | 90 | | -0.236328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.076830 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | -0.037654 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.038326 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.086272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.196872
|
||
|
||
|
||
Printed all double excitations greater than 0.035231
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8909723983 24.2445922506
|
||
2 0.8909962693 24.2452418135
|
||
3 0.9072089123 24.6864102709
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.459415003345526
|
||
@@ 4 2 -198.459391132348117
|
||
@@ 4 3 -198.443178489359411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0045 %
|
||
|
||
Double Excitation Contribution : 3.9955 %
|
||
|
||
||T1||/||T2|| : 4.9018
|
||
|
||
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 | 32 | | 0.330678 |
|
||
| 3 2 | 1 1 | 17 | | -0.331580 |
|
||
| 6 7 | 1 1 | 70 | | -0.605880 |
|
||
| 7 6 | 1 1 | 55 | | 0.607575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.067054 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.067243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.195964
|
||
|
||
Printed all double excitations greater than 0.039978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7113 %
|
||
|
||
Double Excitation Contribution : 4.2887 %
|
||
|
||
||T1||/||T2|| : 4.7241
|
||
|
||
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 | 32 | | -0.318743 |
|
||
| 3 2 | 1 1 | 17 | | -0.323088 |
|
||
| 6 7 | 1 1 | 70 | | 0.607329 |
|
||
| 7 6 | 1 1 | 55 | | 0.615281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.067931 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.068809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195664
|
||
|
||
Printed all double excitations greater than 0.041418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8525 %
|
||
|
||
Double Excitation Contribution : 8.1475 %
|
||
|
||
||T1||/||T2|| : 3.3576
|
||
|
||
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 | 32 | | 0.600204 |
|
||
| 3 2 | 1 1 | 17 | | 0.600262 |
|
||
| 6 7 | 1 1 | 70 | | 0.312310 |
|
||
| 7 6 | 1 1 | 55 | | 0.312303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.071628 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.071634 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.121231 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.121224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.191679
|
||
|
||
Printed all double excitations greater than 0.057088
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8688763218 23.6433274235
|
||
2 0.8913243820 24.2541702151
|
||
3 0.9060766736 24.6556004882
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.481511079841852
|
||
@@ 4 2 -198.459063019616451
|
||
@@ 4 3 -198.444310728074555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6953 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4207 % / 0.8839 %
|
||
|
||
||T1||/||T2|| : 8.6975
|
||
|
||
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 | 32 | | -0.443020 |
|
||
| 3 2 | 1 1 | 17 | | -0.443029 |
|
||
| 6 7 | 1 1 | 70 | | 0.541862 |
|
||
| 7 6 | 1 1 | 55 | | 0.541863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.024052 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.026007 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.024051 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.026006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198691
|
||
|
||
|
||
Printed all double excitations greater than 0.022845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4814 % / 1.0354 %
|
||
|
||
||T1||/||T2|| : 8.0578
|
||
|
||
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 | 32 | | -0.340856 |
|
||
| 3 2 | 1 1 | 17 | | 0.340874 |
|
||
| 6 7 | 1 1 | 70 | | 0.611530 |
|
||
| 7 6 | 1 1 | 55 | | -0.611524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.031246 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.033693 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | -0.031244 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.033691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198477
|
||
|
||
|
||
Printed all double excitations greater than 0.024632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4291 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4320 % / 2.1389 %
|
||
|
||
||T1||/||T2|| : 5.1966
|
||
|
||
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 | 32 | | 0.536416 |
|
||
| 3 2 | 1 1 | 17 | | 0.536554 |
|
||
| 6 7 | 1 1 | 70 | | 0.438827 |
|
||
| 7 6 | 1 1 | 55 | | 0.438928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.054091 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.054076 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.040238 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.043006 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.040249 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.043017 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.058782 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.058766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.196397
|
||
|
||
|
||
Printed all double excitations greater than 0.037794
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5687263287 15.4758306399
|
||
2 0.7671208510 20.8744202109
|
||
3 0.8293056661 22.5665551072
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.781661072970365
|
||
@@ 5 2 -198.583266550687341
|
||
@@ 5 3 -198.521081735564138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6028 %
|
||
|
||
Double Excitation Contribution : 3.3972 %
|
||
|
||
||T1||/||T2|| : 5.3326
|
||
|
||
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 | 114 | | -0.273638 |
|
||
| 3 7 | 1 1 | 129 | | -0.273638 |
|
||
| 5 1 | 1 2 | 29 | | 0.881742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.078483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.196573
|
||
|
||
Printed all double excitations greater than 0.036863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7314 %
|
||
|
||
Double Excitation Contribution : 5.2686 %
|
||
|
||
||T1||/||T2|| : 4.2403
|
||
|
||
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 | 114 | | 0.686128 |
|
||
| 3 7 | 1 1 | 129 | | -0.686128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.091557 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.091557 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.070454 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.070454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.194660
|
||
|
||
Printed all double excitations greater than 0.045907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7520 %
|
||
|
||
Double Excitation Contribution : 6.2480 %
|
||
|
||
||T1||/||T2|| : 3.8736
|
||
|
||
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 | 114 | | 0.598648 |
|
||
| 3 7 | 1 1 | 129 | | 0.598648 |
|
||
| 5 1 | 1 2 | 29 | | 0.333820 |
|
||
| 5 1 | 2 2 | 30 | | 0.264312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.098994 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.098994 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.066008 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.054397 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.054397 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.066008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.193651
|
||
|
||
Printed all double excitations greater than 0.049992
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3054809779 8.3125602583
|
||
2 0.7329095773 19.9434840993
|
||
3 0.7542497259 20.5241790804
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.044906423753218
|
||
@@ 5 2 -198.617477824336561
|
||
@@ 5 3 -198.596137675794125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4934 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1333 % / 0.3733 %
|
||
|
||
||T1||/||T2|| : 14.0135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.969264 |
|
||
| 5 1 | 2 2 | 30 | | -0.219104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.014911 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199493
|
||
|
||
|
||
Printed all double excitations greater than 0.014236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7265 % / 0.9669 %
|
||
|
||
||T1||/||T2|| : 7.6193
|
||
|
||
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 | 114 | | 0.686584 |
|
||
| 3 7 | 1 1 | 129 | | 0.686584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.044058 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.044058 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.039339 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.039339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.198299
|
||
|
||
|
||
Printed all double excitations greater than 0.026026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0785 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7094 % / 1.2121 %
|
||
|
||
||T1||/||T2|| : 7.1444
|
||
|
||
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 | 114 | | -0.695574 |
|
||
| 3 7 | 1 1 | 129 | | 0.695574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.045285 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.045285 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.028806 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.028806 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | 0.042119 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.042119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.198069
|
||
|
||
|
||
Printed all double excitations greater than 0.027724
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3379885756 9.1971369889
|
||
2 0.6605380776 17.9741554151
|
||
3 0.8506988237 23.1486925393
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.012398826057904
|
||
@@ 6 2 -198.689849324039017
|
||
@@ 6 3 -198.499688577921887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3549 %
|
||
|
||
Double Excitation Contribution : 5.6451 %
|
||
|
||
||T1||/||T2|| : 4.0883
|
||
|
||
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 | 31 | | 0.954619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.159696 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.060471 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.054140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.194273
|
||
|
||
Printed all double excitations greater than 0.047519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5161 %
|
||
|
||
Double Excitation Contribution : 5.4839 %
|
||
|
||
||T1||/||T2|| : 4.1515
|
||
|
||
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 | 82 | | 0.962008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.053075 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.126654 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.058200 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.048894 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.049615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.194439
|
||
|
||
Printed all double excitations greater than 0.046835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2355 %
|
||
|
||
Double Excitation Contribution : 4.7645 %
|
||
|
||
||T1||/||T2|| : 4.4708
|
||
|
||
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 | 83 | | 0.906408 |
|
||
| 5 2 | 2 1 | 32 | | -0.337887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | -0.047724 |
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.104582 |
|
||
| 2 5 6 6 | 14 12 1 1 | 127 92 | 13140 | 0.048612 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.044121 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.046045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.195177
|
||
|
||
Printed all double excitations greater than 0.043656
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3014111249 8.2018139251
|
||
2 0.6479402648 17.6313514896
|
||
3 0.8443475989 22.9758669195
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.048976276735431
|
||
@@ 6 2 -198.702447136882569
|
||
@@ 6 3 -198.506039802779384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5784 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2986 % / 1.1230 %
|
||
|
||
||T1||/||T2|| : 8.3274
|
||
|
||
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 | 31 | | 0.972586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.064992 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.027879 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.026680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.198573
|
||
|
||
|
||
Printed all double excitations greater than 0.023846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9891 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7538 % / 1.2571 %
|
||
|
||
||T1||/||T2|| : 6.9806
|
||
|
||
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 | 82 | | 0.976975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.062563 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.058696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.197979
|
||
|
||
|
||
Printed all double excitations greater than 0.028361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2656 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5974 % / 1.1371 %
|
||
|
||
||T1||/||T2|| : 7.5270
|
||
|
||
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 | 83 | | 0.867908 |
|
||
| 5 2 | 2 1 | 32 | | -0.459858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.046799 |
|
||
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.048725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198258
|
||
|
||
|
||
Printed all double excitations greater than 0.026340
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 91
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3379885756 9.1971369889
|
||
2 0.6605380776 17.9741554151
|
||
3 0.8506988237 23.1486925393
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.012398826057904
|
||
@@ 7 2 -198.689849324039045
|
||
@@ 7 3 -198.499688577921916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3549 %
|
||
|
||
Double Excitation Contribution : 5.6451 %
|
||
|
||
||T1||/||T2|| : 4.0883
|
||
|
||
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 | 39 | | 0.954619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.159696 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.060471 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.054140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.194273
|
||
|
||
Printed all double excitations greater than 0.047519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5161 %
|
||
|
||
Double Excitation Contribution : 5.4839 %
|
||
|
||
||T1||/||T2|| : 4.1515
|
||
|
||
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 | 90 | | 0.962008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.053075 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.126654 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.058200 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.048894 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.049615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.194439
|
||
|
||
Printed all double excitations greater than 0.046835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2355 %
|
||
|
||
Double Excitation Contribution : 4.7645 %
|
||
|
||
||T1||/||T2|| : 4.4708
|
||
|
||
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 | 91 | | 0.906408 |
|
||
| 5 3 | 2 1 | 40 | | -0.337887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | -0.047724 |
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.104582 |
|
||
| 5 5 1 7 | 16 17 1 1 | 16 105 | 14888 | 0.048612 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.044121 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.046045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.195177
|
||
|
||
Printed all double excitations greater than 0.043656
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 91
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3014111249 8.2018139251
|
||
2 0.6479402648 17.6313514896
|
||
3 0.8443475989 22.9758669195
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.048976276735431
|
||
@@ 7 2 -198.702447136882597
|
||
@@ 7 3 -198.506039802779384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5784 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2986 % / 1.1230 %
|
||
|
||
||T1||/||T2|| : 8.3274
|
||
|
||
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 | 39 | | 0.972586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.064992 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.027879 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.026680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.198573
|
||
|
||
|
||
Printed all double excitations greater than 0.023846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9891 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7538 % / 1.2571 %
|
||
|
||
||T1||/||T2|| : 6.9806
|
||
|
||
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 | 90 | | 0.976975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.062563 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.058696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.197979
|
||
|
||
|
||
Printed all double excitations greater than 0.028361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2656 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5974 % / 1.1371 %
|
||
|
||
||T1||/||T2|| : 7.5270
|
||
|
||
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 | 91 | | 0.867908 |
|
||
| 5 3 | 2 1 | 40 | | -0.459858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.046799 |
|
||
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.048725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198258
|
||
|
||
|
||
Printed all double excitations greater than 0.026340
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7671209334 20.8744224538
|
||
2 0.7688945726 20.9226856315
|
||
3 1.0303971010 28.0385314051
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.583266468263673
|
||
@@ 8 2 -198.581492829064842
|
||
@@ 8 3 -198.319990300610129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7315 %
|
||
|
||
Double Excitation Contribution : 5.2685 %
|
||
|
||
||T1||/||T2|| : 4.2404
|
||
|
||
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 | 70 | | 0.686118 |
|
||
| 3 6 | 1 1 | 55 | | 0.686138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.091559 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.091556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.194660
|
||
|
||
Printed all double excitations greater than 0.045907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8932 %
|
||
|
||
Double Excitation Contribution : 5.1068 %
|
||
|
||
||T1||/||T2|| : 4.3107
|
||
|
||
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 | 70 | | 0.686515 |
|
||
| 3 6 | 1 1 | 55 | | -0.686478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.091603 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.091608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.194826
|
||
|
||
Printed all double excitations greater than 0.045196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9497 %
|
||
|
||
Double Excitation Contribution : 7.0503 %
|
||
|
||
||T1||/||T2|| : 3.6309
|
||
|
||
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 | 32 | | 0.680361 |
|
||
| 7 2 | 1 1 | 17 | | 0.680461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.117836 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.117817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.192821
|
||
|
||
Printed all double excitations greater than 0.053105
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7542539400 20.5242937544
|
||
2 0.7691016057 20.9283192881
|
||
3 1.0226790830 27.8285134514
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.596133461602761
|
||
@@ 8 2 -198.581285795985366
|
||
@@ 8 3 -198.327708318630300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7093 % / 1.2120 %
|
||
|
||
||T1||/||T2|| : 7.1447
|
||
|
||
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 | 70 | | 0.695605 |
|
||
| 3 6 | 1 1 | 55 | | 0.695544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.045276 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.045281 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.042111 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.042116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198069
|
||
|
||
|
||
Printed all double excitations greater than 0.027723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7631 % / 1.3222 %
|
||
|
||
||T1||/||T2|| : 6.8524
|
||
|
||
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 | 70 | | -0.697331 |
|
||
| 3 6 | 1 1 | 55 | | 0.697366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.046534 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.046532 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.043300 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.043299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.197904
|
||
|
||
|
||
Printed all double excitations greater than 0.028881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0647 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1315 % / 1.8038 %
|
||
|
||
||T1||/||T2|| : 5.7505
|
||
|
||
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 | 32 | | 0.694073 |
|
||
| 7 2 | 1 1 | 17 | | 0.694080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.054955 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.060294 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.054954 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.060293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.197043
|
||
|
||
|
||
Printed all double excitations greater than 0.034266
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.3503874016458610
|
||
Iter. 1: Coupled cluster CCSD energy : -199.3308807307268467
|
||
Iter. 2: Coupled cluster CCSD energy : -199.3397188867324417
|
||
Iter. 3: Coupled cluster CCSD energy : -199.3422111642689174
|
||
Iter. 4: Coupled cluster CCSD energy : -199.3423606306982094
|
||
Iter. 5: Coupled cluster CCSD energy : -199.3424048758260199
|
||
Iter. 6: Coupled cluster CCSD energy : -199.3423927860083893
|
||
Iter. 7: Coupled cluster CCSD energy : -199.3423872476181202
|
||
Iter. 8: Coupled cluster CCSD energy : -199.3423862255171741
|
||
Iter. 9: Coupled cluster CCSD energy : -199.3423853014556357
|
||
Iter. 10: Coupled cluster CCSD energy : -199.3423852017821218
|
||
Iter. 11: Coupled cluster CCSD energy : -199.3423850791062080
|
||
Iter. 12: Coupled cluster CCSD energy : -199.3423850797111356
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.342385079711
|
||
Final 2-norm of the CC vector function: 3.43053104D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7726845945
|
||
|
||
Total RSTAR energy: -199.3503874016
|
||
|
||
Total CCSD energy: -199.3423850797
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
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 0.5622695169 15.3001318536
|
||
2 0.5696725364 15.5015782612
|
||
3 0.8915384055 24.2599940900
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.780115562820981
|
||
@@ 1 2 -198.772712543335501
|
||
@@ 1 3 -198.450846674210112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3558 %
|
||
|
||
Double Excitation Contribution : 99.6442 %
|
||
|
||
||T1||/||T2|| : 0.0598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.019451 |
|
||
| 3 3 | 1 1 | 70 | | -0.019451 |
|
||
| 6 6 | 1 1 | 113 | | 0.034914 |
|
||
| 7 7 | 1 1 | 128 | | -0.034914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.587499 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.203600 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.587499 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.203600 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.303578 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.303578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.011930
|
||
|
||
Printed all double excitations greater than 0.199644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8356 %
|
||
|
||
Double Excitation Contribution : 99.1644 %
|
||
|
||
||T1||/||T2|| : 0.0918
|
||
|
||
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 | 55 | | -0.021014 |
|
||
| 3 3 | 1 1 | 70 | | -0.021014 |
|
||
| 5 5 | 1 1 | 85 | | 0.066440 |
|
||
| 6 6 | 1 1 | 113 | | -0.035279 |
|
||
| 7 7 | 1 1 | 128 | | -0.035279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.579032 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.199316 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.579032 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.199316 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.315069 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.315069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.018282
|
||
|
||
Printed all double excitations greater than 0.199163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9310 %
|
||
|
||
Double Excitation Contribution : 7.0690 %
|
||
|
||
||T1||/||T2|| : 3.6258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.871880 |
|
||
| 5 5 | 1 1 | 85 | | 0.341733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | 27702 | 0.064353 |
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.104654 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.125349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9528
|
||
|
||
Printed all single excitations greater than 0.192801
|
||
|
||
Printed all double excitations greater than 0.053175
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
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 0.8296992093 22.5772639628
|
||
2 0.8712658816 23.7083506546
|
||
3 0.8718276507 23.7236371675
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.512685870418039
|
||
@@ 1 2 -198.471119198062240
|
||
@@ 1 3 -198.470557429030151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3835 % / 0.7820 %
|
||
|
||
||T1||/||T2|| : 9.2087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.255843 |
|
||
| 2 2 | 1 1 | 55 | | -0.450741 |
|
||
| 3 3 | 1 1 | 70 | | -0.450741 |
|
||
| 5 5 | 1 1 | 85 | | 0.216349 |
|
||
| 6 6 | 1 1 | 113 | | 0.473590 |
|
||
| 7 7 | 1 1 | 128 | | 0.473590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.022899 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.022899 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.030643 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.030643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.198831
|
||
|
||
|
||
Printed all double excitations greater than 0.021592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2818 % / 0.9821 %
|
||
|
||
||T1||/||T2|| : 8.8383
|
||
|
||
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 | 55 | | 0.474842 |
|
||
| 3 3 | 1 1 | 70 | | -0.474842 |
|
||
| 6 6 | 1 1 | 113 | | -0.513861 |
|
||
| 7 7 | 1 1 | 128 | | 0.513861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.023418 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.023418 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.027544 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.027544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198732
|
||
|
||
|
||
Printed all double excitations greater than 0.022485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2506 % / 1.1487 %
|
||
|
||
||T1||/||T2|| : 8.3942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.839860 |
|
||
| 5 5 | 1 1 | 85 | | -0.479999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.034840 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.039898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.198596
|
||
|
||
|
||
Printed all double excitations greater than 0.023659
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.1917563135 5.2179547207
|
||
2 0.7545692820 20.5328746468
|
||
3 0.8270594689 22.5054329715
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.150628766235457
|
||
@@ 2 2 -198.587815797665286
|
||
@@ 2 3 -198.515325610856394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1645 %
|
||
|
||
Double Excitation Contribution : 5.8355 %
|
||
|
||
||T1||/||T2|| : 4.0170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.951499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.172911 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.056727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.194077
|
||
|
||
Printed all double excitations greater than 0.048314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9519 %
|
||
|
||
Double Excitation Contribution : 5.0481 %
|
||
|
||
||T1||/||T2|| : 4.3370
|
||
|
||
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 | 31 | | 0.230517 |
|
||
| 5 6 | 2 1 | 82 | | 0.927300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.046367 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.096085 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.056027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.194887
|
||
|
||
Printed all double excitations greater than 0.044936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0995 %
|
||
|
||
Double Excitation Contribution : 7.9005 %
|
||
|
||
||T1||/||T2|| : 3.4143
|
||
|
||
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 | 31 | | 0.926549 |
|
||
| 5 6 | 2 1 | 82 | | -0.200775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.064424 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.065466 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.182628 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.066998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.191937
|
||
|
||
Printed all double excitations greater than 0.056216
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.1441298489 3.9219726933
|
||
2 0.7341872230 19.9782506074
|
||
3 0.8117806225 22.0896744123
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.198255230857256
|
||
@@ 2 2 -198.608197856701167
|
||
@@ 2 3 -198.530604457240429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5965 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2072 % / 1.1963 %
|
||
|
||
||T1||/||T2|| : 8.3816
|
||
|
||
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 | 81 | | 0.969922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.068315 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.026253 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.028656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198592
|
||
|
||
|
||
Printed all double excitations greater than 0.023694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4414 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3873 % / 1.1713 %
|
||
|
||
||T1||/||T2|| : 7.9473
|
||
|
||
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 | 31 | | 0.393985 |
|
||
| 5 6 | 2 1 | 82 | | 0.884984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.026533 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.038053 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.046567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.198435
|
||
|
||
|
||
Printed all double excitations greater than 0.024969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7857 % / 2.0594 %
|
||
|
||
||T1||/||T2|| : 5.8436
|
||
|
||
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 | 31 | | 0.883495 |
|
||
| 1 2 | 2 1 | 32 | | 0.199663 |
|
||
| 5 6 | 2 1 | 82 | | -0.370369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.059130 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.039418 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.094501 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.034608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.197134
|
||
|
||
|
||
Printed all double excitations greater than 0.033735
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.1917563135 5.2179547207
|
||
2 0.7545692820 20.5328746468
|
||
3 0.8270594689 22.5054329715
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.150628766235457
|
||
@@ 3 2 -198.587815797665314
|
||
@@ 3 3 -198.515325610856394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1645 %
|
||
|
||
Double Excitation Contribution : 5.8355 %
|
||
|
||
||T1||/||T2|| : 4.0170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.951499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.172911 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.056727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.194077
|
||
|
||
Printed all double excitations greater than 0.048314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9519 %
|
||
|
||
Double Excitation Contribution : 5.0481 %
|
||
|
||
||T1||/||T2|| : 4.3370
|
||
|
||
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 | 39 | | 0.230517 |
|
||
| 5 7 | 2 1 | 90 | | 0.927300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.046367 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.096085 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.056027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.194887
|
||
|
||
Printed all double excitations greater than 0.044936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0995 %
|
||
|
||
Double Excitation Contribution : 7.9005 %
|
||
|
||
||T1||/||T2|| : 3.4143
|
||
|
||
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 | 39 | | 0.926549 |
|
||
| 5 7 | 2 1 | 90 | | -0.200775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.064424 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.065466 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.182628 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.066998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.191937
|
||
|
||
Printed all double excitations greater than 0.056216
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.1441298489 3.9219726933
|
||
2 0.7341872230 19.9782506074
|
||
3 0.8117806225 22.0896744123
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.198255230857285
|
||
@@ 3 2 -198.608197856701167
|
||
@@ 3 3 -198.530604457240429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5965 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2072 % / 1.1963 %
|
||
|
||
||T1||/||T2|| : 8.3816
|
||
|
||
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 | 89 | | 0.969922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.068315 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.026253 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.028656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198592
|
||
|
||
|
||
Printed all double excitations greater than 0.023694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4414 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3873 % / 1.1713 %
|
||
|
||
||T1||/||T2|| : 7.9473
|
||
|
||
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 | 39 | | 0.393985 |
|
||
| 5 7 | 2 1 | 90 | | 0.884984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.026533 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.038053 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.046567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.198435
|
||
|
||
|
||
Printed all double excitations greater than 0.024969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7857 % / 2.0594 %
|
||
|
||
||T1||/||T2|| : 5.8436
|
||
|
||
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 | 39 | | 0.883495 |
|
||
| 1 3 | 2 1 | 40 | | 0.199663 |
|
||
| 5 7 | 2 1 | 90 | | -0.370369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.059130 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.039418 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.094501 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.034608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.197134
|
||
|
||
|
||
Printed all double excitations greater than 0.033735
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
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 0.5622694681 15.3001305250
|
||
2 0.8953057947 24.3625099637
|
||
3 0.8958934949 24.3785021012
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.780115611648654
|
||
@@ 4 2 -198.447079285057129
|
||
@@ 4 3 -198.446491584801038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1897 %
|
||
|
||
Double Excitation Contribution : 99.8103 %
|
||
|
||
||T1||/||T2|| : 0.0436
|
||
|
||
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 | 32 | | -0.014200 |
|
||
| 3 2 | 1 1 | 17 | | -0.014200 |
|
||
| 6 7 | 1 1 | 70 | | -0.025493 |
|
||
| 7 6 | 1 1 | 55 | | -0.025493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.857981 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.443336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.008711
|
||
|
||
Printed all double excitations greater than 0.199810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4051 %
|
||
|
||
Double Excitation Contribution : 4.5949 %
|
||
|
||
||T1||/||T2|| : 4.5567
|
||
|
||
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 | 32 | | -0.442701 |
|
||
| 3 2 | 1 1 | 17 | | -0.442702 |
|
||
| 6 7 | 1 1 | 70 | | 0.528007 |
|
||
| 7 6 | 1 1 | 55 | | 0.528008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.045013 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.049261 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.049261 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.047697 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.047697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.195351
|
||
|
||
Printed all double excitations greater than 0.042872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9920 %
|
||
|
||
Double Excitation Contribution : 4.0080 %
|
||
|
||
||T1||/||T2|| : 4.8939
|
||
|
||
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 | 32 | | 0.438122 |
|
||
| 3 2 | 1 1 | 17 | | -0.438122 |
|
||
| 6 7 | 1 1 | 70 | | -0.534109 |
|
||
| 7 6 | 1 1 | 55 | | 0.534109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.050385 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.050385 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.047121 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.047121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.195951
|
||
|
||
Printed all double excitations greater than 0.040040
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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 0.5484047109 14.9228512905
|
||
2 0.8712638271 23.7082947482
|
||
3 0.8945516455 24.3419885206
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.793980368823611
|
||
@@ 4 2 -198.471121252585647
|
||
@@ 4 3 -198.447833434240323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1428 % / 99.1548 %
|
||
|
||
||T1||/||T2|| : 0.0841
|
||
|
||
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 | 32 | | -0.023680 |
|
||
| 3 2 | 1 1 | 17 | | 0.023680 |
|
||
| 6 7 | 1 1 | 70 | | -0.050587 |
|
||
| 7 6 | 1 1 | 55 | | 0.050587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.876731 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.396053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.016762
|
||
|
||
|
||
Printed all double excitations greater than 0.199296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7359 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2822 % / 0.9819 %
|
||
|
||
||T1||/||T2|| : 8.8379
|
||
|
||
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 | 32 | | -0.474855 |
|
||
| 3 2 | 1 1 | 17 | | -0.474855 |
|
||
| 6 7 | 1 1 | 70 | | 0.513850 |
|
||
| 7 6 | 1 1 | 55 | | 0.513850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.023413 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.023413 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.027522 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.027522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198732
|
||
|
||
|
||
Printed all double excitations greater than 0.022486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2716 % / 1.2202 %
|
||
|
||
||T1||/||T2|| : 8.1261
|
||
|
||
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 | 32 | | -0.453951 |
|
||
| 3 2 | 1 1 | 17 | | 0.453951 |
|
||
| 6 7 | 1 1 | 70 | | 0.532566 |
|
||
| 7 6 | 1 1 | 55 | | -0.532566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.033830 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.024660 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.024660 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.024618 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.024618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198503
|
||
|
||
|
||
Printed all double excitations greater than 0.024428
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
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 0.5666395867 15.4190475024
|
||
2 0.7810488423 21.2534201354
|
||
3 0.8540408464 23.2396336020
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.775745493006809
|
||
@@ 5 2 -198.561336237379919
|
||
@@ 5 3 -198.488344233324398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3707 %
|
||
|
||
Double Excitation Contribution : 4.6293 %
|
||
|
||
||T1||/||T2|| : 4.5389
|
||
|
||
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 | 114 | | -0.261533 |
|
||
| 3 7 | 1 1 | 129 | | -0.261533 |
|
||
| 5 1 | 1 2 | 29 | | 0.880094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.106661 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.052181 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.052181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.195316
|
||
|
||
Printed all double excitations greater than 0.043031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1994 %
|
||
|
||
Double Excitation Contribution : 4.8006 %
|
||
|
||
||T1||/||T2|| : 4.4532
|
||
|
||
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 | 114 | | 0.685143 |
|
||
| 3 7 | 1 1 | 129 | | -0.685143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.084169 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.084169 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.061218 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.061218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.195140
|
||
|
||
Printed all double excitations greater than 0.043821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1896 %
|
||
|
||
Double Excitation Contribution : 5.8104 %
|
||
|
||
||T1||/||T2|| : 4.0262
|
||
|
||
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 | 114 | | 0.596413 |
|
||
| 3 7 | 1 1 | 129 | | 0.596413 |
|
||
| 5 1 | 1 2 | 29 | | 0.308980 |
|
||
| 5 1 | 2 2 | 30 | | 0.317394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.088483 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.088483 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.060724 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.049172 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.053353 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.053353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.194103
|
||
|
||
Printed all double excitations greater than 0.048210
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
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
|
||
2 7.41075324D-01 6.12917997D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 7.41075324D-01-6.12917997D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.29116762
|
||
2 0.74107532
|
||
3 0.74107532
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00612918
|
||
3 -0.00612918
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2911353525 7.9221959346
|
||
2 0.6124154100 16.6646710165
|
||
3 0.7420740602 20.1928623643
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.051249727189088
|
||
@@ 5 2 -198.729969669751739
|
||
@@ 5 3 -198.600311019512361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4229 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1212 % / 0.4559 %
|
||
|
||
||T1||/||T2|| : 13.1254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.967918 |
|
||
| 5 1 | 2 2 | 30 | | -0.222264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003321 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007992 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.009812 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.011622 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005552 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.003557 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007735 |
|
||
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003229 |
|
||
| 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | 0.003533 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.004263 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.003905 |
|
||
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006691 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011940 |
|
||
| 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | 0.003961 |
|
||
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.003622 |
|
||
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.003622 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.004326 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005283 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003340 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005283 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003340 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.009567 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009100 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003196 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003196 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.010413 |
|
||
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.003226 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.003305 |
|
||
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.003506 |
|
||
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005412 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004220 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003182 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007735 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012069 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.005573 |
|
||
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003373 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004745 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003182 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007305 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004754 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003158 |
|
||
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003893 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004461 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005667 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003241 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003430 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003158 |
|
||
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003893 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004461 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005667 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003241 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003430 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004517 |
|
||
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003430 |
|
||
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004183 |
|
||
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003989 |
|
||
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | 0.004166 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003074 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004517 |
|
||
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003430 |
|
||
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004183 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.005213 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004096 |
|
||
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003421 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003138 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004008 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004096 |
|
||
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003421 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003138 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004008 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003967 |
|
||
| 1 5 5 5 | 1 5 1 1 | 87 89 | (-) 12671 | -0.003234 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.005407 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.003907 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004039 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005572 |
|
||
| 6 6 2 6 | 8 1 1 1 | 64 113 | (-) 16080 | 0.003072 |
|
||
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003064 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003229 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004336 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003907 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.006482 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009758 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.003907 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004039 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005572 |
|
||
| 5 7 1 7 | 21 1 2 1 | 49 128 | (-) 18210 | 0.003072 |
|
||
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003064 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003229 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004336 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.006482 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009758 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003907 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006991 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004126 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004145 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003569 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.008644 |
|
||
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003224 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003327 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004007 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.005147 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003774 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004412 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006064 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003534 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006991 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004126 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004145 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003569 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.008644 |
|
||
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003224 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003327 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004007 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.005147 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003774 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004412 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006064 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199422
|
||
|
||
|
||
Printed all double excitations greater than 0.003039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0213 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1377 % / 96.8411 %
|
||
|
||
||T1||/||T2|| : 0.1765
|
||
|
||
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 | 114 | | -0.114291 |
|
||
| 3 7 | 1 1 | 129 | | -0.114291 |
|
||
| 5 1 | 1 2 | 29 | | 0.036306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.674416 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.674416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.034764
|
||
|
||
|
||
Printed all double excitations greater than 0.196956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4788 % / 1.0213 %
|
||
|
||
||T1||/||T2|| : 8.1032
|
||
|
||
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 | 114 | | 0.680393 |
|
||
| 3 7 | 1 1 | 129 | | 0.680393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.041790 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.041790 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.031359 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.025782 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.031359 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.025782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.198494
|
||
|
||
|
||
Printed all double excitations greater than 0.024496
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.3228578585 8.7854092315
|
||
2 0.6766202943 18.4117747927
|
||
3 0.8506670755 23.1478286269
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.019527221260887
|
||
@@ 6 2 -198.665764785403098
|
||
@@ 6 3 -198.491718004184634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3234 %
|
||
|
||
Double Excitation Contribution : 10.6766 %
|
||
|
||
||T1||/||T2|| : 2.8924
|
||
|
||
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 | 31 | | 0.927097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.262387 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.075194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.189022
|
||
|
||
Printed all double excitations greater than 0.065350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0198 %
|
||
|
||
Double Excitation Contribution : 4.9802 %
|
||
|
||
||T1||/||T2|| : 4.3680
|
||
|
||
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 | 82 | | 0.960061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.049250 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.114698 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.046647 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.050877 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.047271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.194956
|
||
|
||
Printed all double excitations greater than 0.044633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.9618 %
|
||
|
||
Double Excitation Contribution : 31.0382 %
|
||
|
||
||T1||/||T2|| : 1.4906
|
||
|
||
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 | 83 | | 0.749126 |
|
||
| 5 2 | 2 1 | 32 | | -0.322422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.502215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.166087
|
||
|
||
Printed all double excitations greater than 0.111424
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.2944354610 8.0119964549
|
||
2 0.6612006411 17.9921846838
|
||
3 0.8004888186 21.7824087987
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.047949618689699
|
||
@@ 6 2 -198.681184438648359
|
||
@@ 6 3 -198.541896261110338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1808 % / 1.8759 %
|
||
|
||
||T1||/||T2|| : 6.9007
|
||
|
||
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 | 31 | | 0.967647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.101969 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.034746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.197933
|
||
|
||
|
||
Printed all double excitations greater than 0.028683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4602 % / 1.1738 %
|
||
|
||
||T1||/||T2|| : 7.7590
|
||
|
||
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 | 82 | | 0.971479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.057679 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.044713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198359
|
||
|
||
|
||
Printed all double excitations greater than 0.025565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.7858 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2060 % / 54.0082 %
|
||
|
||
||T1||/||T2|| : 0.8826
|
||
|
||
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 | 83 | | 0.566621 |
|
||
| 5 2 | 1 1 | 31 | | 0.241211 |
|
||
| 5 2 | 2 1 | 32 | | -0.186939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.682360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9380
|
||
|
||
|
||
Printed all single excitations greater than 0.132342
|
||
|
||
|
||
Printed all double excitations greater than 0.149952
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.3228578585 8.7854092315
|
||
2 0.6766202943 18.4117747927
|
||
3 0.8506670755 23.1478286269
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.019527221260887
|
||
@@ 7 2 -198.665764785403098
|
||
@@ 7 3 -198.491718004184634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3234 %
|
||
|
||
Double Excitation Contribution : 10.6766 %
|
||
|
||
||T1||/||T2|| : 2.8924
|
||
|
||
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 | 39 | | 0.927097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.262387 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.075194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.189022
|
||
|
||
Printed all double excitations greater than 0.065350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0198 %
|
||
|
||
Double Excitation Contribution : 4.9802 %
|
||
|
||
||T1||/||T2|| : 4.3680
|
||
|
||
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 | 90 | | 0.960061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.049250 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.114698 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.046647 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.050877 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.047271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.194956
|
||
|
||
Printed all double excitations greater than 0.044633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.9618 %
|
||
|
||
Double Excitation Contribution : 31.0382 %
|
||
|
||
||T1||/||T2|| : 1.4906
|
||
|
||
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 | 91 | | 0.749126 |
|
||
| 5 3 | 2 1 | 40 | | -0.322422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.502215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.166087
|
||
|
||
Printed all double excitations greater than 0.111424
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.2944354610 8.0119964549
|
||
2 0.6612006411 17.9921846838
|
||
3 0.8004888186 21.7824087987
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.047949618689699
|
||
@@ 7 2 -198.681184438648359
|
||
@@ 7 3 -198.541896261110367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1808 % / 1.8759 %
|
||
|
||
||T1||/||T2|| : 6.9007
|
||
|
||
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 | 39 | | 0.967647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.101969 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.034746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.197933
|
||
|
||
|
||
Printed all double excitations greater than 0.028683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4602 % / 1.1738 %
|
||
|
||
||T1||/||T2|| : 7.7590
|
||
|
||
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 | 90 | | 0.971479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.057679 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.044713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198359
|
||
|
||
|
||
Printed all double excitations greater than 0.025565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.7858 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2060 % / 54.0082 %
|
||
|
||
||T1||/||T2|| : 0.8826
|
||
|
||
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 | 91 | | 0.566621 |
|
||
| 5 3 | 1 1 | 39 | | 0.241211 |
|
||
| 5 3 | 2 1 | 40 | | -0.186939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.682360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9380
|
||
|
||
|
||
Printed all single excitations greater than 0.132342
|
||
|
||
|
||
Printed all double excitations greater than 0.149952
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
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 0.6073602362 16.5271127407
|
||
2 0.7810475037 21.2533837103
|
||
3 0.7838231584 21.3289131152
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.735024843524400
|
||
@@ 8 2 -198.561337575978030
|
||
@@ 8 3 -198.558561921336832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4851 %
|
||
|
||
Double Excitation Contribution : 99.5149 %
|
||
|
||
||T1||/||T2|| : 0.0698
|
||
|
||
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 | 70 | | -0.046292 |
|
||
| 3 6 | 1 1 | 55 | | 0.046292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.683705 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.683705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.013929
|
||
|
||
Printed all double excitations greater than 0.199514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1994 %
|
||
|
||
Double Excitation Contribution : 4.8006 %
|
||
|
||
||T1||/||T2|| : 4.4531
|
||
|
||
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 | 70 | | 0.685144 |
|
||
| 3 6 | 1 1 | 55 | | 0.685143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.084169 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.084169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.195140
|
||
|
||
Printed all double excitations greater than 0.043821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2004 %
|
||
|
||
Double Excitation Contribution : 4.7996 %
|
||
|
||
||T1||/||T2|| : 4.4537
|
||
|
||
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 | 70 | | 0.684718 |
|
||
| 3 6 | 1 1 | 55 | | -0.684718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.084374 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.084374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.195141
|
||
|
||
Printed all double excitations greater than 0.043816
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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 0.6102048942 16.6045198223
|
||
2 0.7669229215 20.8690342753
|
||
3 0.7826030606 21.2957125646
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.732180185534105
|
||
@@ 8 2 -198.575462158249820
|
||
@@ 8 3 -198.559782019158945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1412 % / 97.6572 %
|
||
|
||
||T1||/||T2|| : 0.1500
|
||
|
||
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 | 70 | | -0.099960 |
|
||
| 3 6 | 1 1 | 55 | | -0.099960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.677409 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.677409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.029675
|
||
|
||
|
||
Printed all double excitations greater than 0.197786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3906 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4278 % / 1.1816 %
|
||
|
||
||T1||/||T2|| : 7.8189
|
||
|
||
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 | 70 | | 0.692416 |
|
||
| 3 6 | 1 1 | 55 | | 0.692416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.042512 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.042512 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032284 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.032284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198384
|
||
|
||
|
||
Printed all double excitations greater than 0.025372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3277 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4556 % / 1.2167 %
|
||
|
||
||T1||/||T2|| : 7.6679
|
||
|
||
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 | 70 | | -0.695826 |
|
||
| 3 6 | 1 1 | 55 | | 0.695826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.042860 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.042860 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032365 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.032365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198321
|
||
|
||
|
||
Printed all double excitations greater than 0.025864
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.3423850797111356
|
||
Iter. 1: Coupled cluster CC3 energy : -199.3634969444605929
|
||
Iter. 2: Coupled cluster CC3 energy : -199.3621534547804686
|
||
Iter. 3: Coupled cluster CC3 energy : -199.3631996605427616
|
||
Iter. 4: Coupled cluster CC3 energy : -199.3632997431393505
|
||
Iter. 5: Coupled cluster CC3 energy : -199.3632818215600082
|
||
Iter. 6: Coupled cluster CC3 energy : -199.3632785206010283
|
||
Iter. 7: Coupled cluster CC3 energy : -199.3632816647307493
|
||
Iter. 8: Coupled cluster CC3 energy : -199.3632790904094350
|
||
Iter. 9: Coupled cluster CC3 energy : -199.3632795794559911
|
||
Iter. 10: Coupled cluster CC3 energy : -199.3632793748762992
|
||
Iter. 11: Coupled cluster CC3 energy : -199.3632794873208240
|
||
Iter. 12: Coupled cluster CC3 energy : -199.3632794902327987
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.363279490233
|
||
Final 2-norm of the CC vector function: 3.50864149D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7726845945
|
||
|
||
Total RSTAR energy: -199.3423850797
|
||
|
||
Total CC3 energy: -199.3632794902
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
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= 0.891538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3914470632 10.6518164350
|
||
2 0.4058800074 11.0445568251
|
||
3 0.8194852193 22.2993271561
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.971832427016153
|
||
@@ 1 2 -198.957399482809791
|
||
@@ 1 3 -198.543794270957363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1468 %
|
||
|
||
Double Excitation Contribution : 99.8532 %
|
||
|
||
||T1||/||T2|| : 0.0383
|
||
|
||
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 | 55 | | 0.010993 |
|
||
| 3 3 | 1 1 | 70 | | -0.010993 |
|
||
| 6 6 | 1 1 | 113 | | 0.021567 |
|
||
| 6 6 | 2 1 | 114 | | 0.008441 |
|
||
| 7 7 | 1 1 | 128 | | -0.021567 |
|
||
| 7 7 | 2 1 | 129 | | -0.008441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.609949 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.208161 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.609949 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.208161 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.257308 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.257308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.007662
|
||
|
||
Printed all double excitations greater than 0.199853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4208 %
|
||
|
||
Double Excitation Contribution : 99.5792 %
|
||
|
||
||T1||/||T2|| : 0.0650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.013106 |
|
||
| 3 3 | 1 1 | 70 | | -0.013106 |
|
||
| 5 5 | 1 1 | 85 | | 0.049937 |
|
||
| 6 6 | 1 1 | 113 | | -0.021862 |
|
||
| 7 7 | 1 1 | 128 | | -0.021862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.593960 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.203190 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.593960 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.203190 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.287230 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.287230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.012973
|
||
|
||
Printed all double excitations greater than 0.199579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.9884 %
|
||
|
||
Double Excitation Contribution : 63.0116 %
|
||
|
||
||T1||/||T2|| : 0.7662
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 85 | | -0.568725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.528033 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.200545 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.320729 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.320729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9210
|
||
|
||
Printed all single excitations greater than 0.121636
|
||
|
||
Printed all double excitations greater than 0.158760
|
||
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= 0.819485
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393833 10.716732
|
||
2 0.408060 11.103890
|
||
3 0.821822 22.362901
|
||
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= 0.821822
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393760 10.714762
|
||
2 0.407993 11.102067
|
||
3 0.821747 22.360871
|
||
|
||
Converged root to diff. 0.000075 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.541532567545090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1489 %
|
||
|
||
Double Excitation Contribution : 99.8511 %
|
||
|
||
||T1||/||T2|| : 0.0386
|
||
|
||
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 | 55 | | 0.011105 |
|
||
| 3 3 | 1 1 | 70 | | -0.011105 |
|
||
| 6 6 | 1 1 | 113 | | 0.021755 |
|
||
| 6 6 | 2 1 | 114 | | 0.008451 |
|
||
| 7 7 | 1 1 | 128 | | -0.021755 |
|
||
| 7 7 | 2 1 | 129 | | -0.008451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.609086 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.208587 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.609086 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.208587 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.258822 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.258822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.007719
|
||
|
||
Printed all double excitations greater than 0.199851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4230 %
|
||
|
||
Double Excitation Contribution : 99.5770 %
|
||
|
||
||T1||/||T2|| : 0.0652
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.013200 |
|
||
| 3 3 | 1 1 | 70 | | -0.013200 |
|
||
| 5 5 | 1 1 | 85 | | 0.049950 |
|
||
| 6 6 | 1 1 | 113 | | -0.022035 |
|
||
| 7 7 | 1 1 | 128 | | -0.022035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.593320 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.203564 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.593320 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.203564 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.288190 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.288190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.013007
|
||
|
||
Printed all double excitations greater than 0.199577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.7507 %
|
||
|
||
Double Excitation Contribution : 62.2493 %
|
||
|
||
||T1||/||T2|| : 0.7787
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 85 | | -0.573615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.528976 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.202137 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.314769 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.314769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9208
|
||
|
||
Printed all single excitations greater than 0.122883
|
||
|
||
Printed all double excitations greater than 0.157796
|
||
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= 0.407993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405934 11.046037
|
||
2 0.419223 11.407633
|
||
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= 0.419223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405631 11.037784
|
||
2 0.418943 11.400009
|
||
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= 0.418943
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405638 11.037981
|
||
2 0.418949 11.400192
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.944330136972695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1597 %
|
||
|
||
Double Excitation Contribution : 99.8403 %
|
||
|
||
||T1||/||T2|| : 0.0400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.011676 |
|
||
| 3 3 | 1 1 | 70 | | -0.011676 |
|
||
| 6 6 | 1 1 | 113 | | 0.022632 |
|
||
| 6 6 | 2 1 | 114 | | 0.008501 |
|
||
| 7 7 | 1 1 | 128 | | -0.022632 |
|
||
| 7 7 | 2 1 | 129 | | -0.008501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.605176 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.210310 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.605176 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.210310 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.265659 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.265659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.007992
|
||
|
||
Printed all double excitations greater than 0.199840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4354 %
|
||
|
||
Double Excitation Contribution : 99.5646 %
|
||
|
||
||T1||/||T2|| : 0.0661
|
||
|
||
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 | 55 | | -0.013711 |
|
||
| 3 3 | 1 1 | 70 | | -0.013711 |
|
||
| 5 5 | 1 1 | 85 | | 0.050133 |
|
||
| 6 6 | 1 1 | 113 | | -0.022862 |
|
||
| 7 7 | 1 1 | 128 | | -0.022862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.590349 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.205147 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.590349 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.205147 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.292658 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.292658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.013198
|
||
|
||
Printed all double excitations greater than 0.199564
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.405638
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405996 11.047724
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.405996
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405987 11.047474
|
||
|
||
Converged root to diff. 0.000009 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.957292284127931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1600 %
|
||
|
||
Double Excitation Contribution : 99.8400 %
|
||
|
||
||T1||/||T2|| : 0.0400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.011683 |
|
||
| 3 3 | 1 1 | 70 | | -0.011683 |
|
||
| 6 6 | 1 1 | 113 | | 0.022660 |
|
||
| 6 6 | 2 1 | 114 | | 0.008502 |
|
||
| 7 7 | 1 1 | 128 | | -0.022660 |
|
||
| 7 7 | 2 1 | 129 | | -0.008502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.605074 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.210370 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.605074 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.210370 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.265824 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.265824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.008000
|
||
|
||
Printed all double excitations greater than 0.199840
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.871828
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8303746743 22.5956443014
|
||
2 0.8677106452 23.6116077507
|
||
3 0.8713163957 23.7097252124
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.532904815904885
|
||
@@ 1 2 -198.495568844991482
|
||
@@ 1 3 -198.491963094512414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3128 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5153 % / 1.1719 %
|
||
|
||
||T1||/||T2|| : 7.6335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.264000 |
|
||
| 2 2 | 1 1 | 55 | | -0.454475 |
|
||
| 3 3 | 1 1 | 70 | | -0.454475 |
|
||
| 5 5 | 1 1 | 85 | | 0.232747 |
|
||
| 6 6 | 1 1 | 113 | | 0.461198 |
|
||
| 7 7 | 1 1 | 128 | | 0.461198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.041305 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.041305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.198306
|
||
|
||
|
||
Printed all double excitations greater than 0.025978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3619 % / 1.7806 %
|
||
|
||
||T1||/||T2|| : 6.7583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.823516 |
|
||
| 5 5 | 1 1 | 85 | | -0.502155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.033719 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.033719 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.041798 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.047243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.197846
|
||
|
||
|
||
Printed all double excitations greater than 0.029274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1749 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3649 % / 1.4602 %
|
||
|
||
||T1||/||T2|| : 7.3342
|
||
|
||
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 | 55 | | 0.487919 |
|
||
| 3 3 | 1 1 | 70 | | -0.487919 |
|
||
| 6 6 | 1 1 | 113 | | -0.498575 |
|
||
| 7 7 | 1 1 | 128 | | 0.498575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.038482 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.038482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198166
|
||
|
||
|
||
Printed all double excitations greater than 0.027019
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.871316
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.830373 22.595610
|
||
2 0.867711 23.611608
|
||
3 0.871315 23.709685
|
||
|
||
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 -198.491964557885836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3128 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5153 % / 1.1719 %
|
||
|
||
||T1||/||T2|| : 7.6335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.263997 |
|
||
| 2 2 | 1 1 | 55 | | -0.454475 |
|
||
| 3 3 | 1 1 | 70 | | -0.454475 |
|
||
| 5 5 | 1 1 | 85 | | 0.232749 |
|
||
| 6 6 | 1 1 | 113 | | 0.461198 |
|
||
| 7 7 | 1 1 | 128 | | 0.461198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.041305 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.041305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.198306
|
||
|
||
|
||
Printed all double excitations greater than 0.025978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3619 % / 1.7806 %
|
||
|
||
||T1||/||T2|| : 6.7583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.823517 |
|
||
| 5 5 | 1 1 | 85 | | -0.502155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.033719 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.033719 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.041798 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.047243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.197846
|
||
|
||
|
||
Printed all double excitations greater than 0.029274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1749 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3649 % / 1.4602 %
|
||
|
||
||T1||/||T2|| : 7.3342
|
||
|
||
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 | 55 | | 0.487919 |
|
||
| 3 3 | 1 1 | 70 | | -0.487919 |
|
||
| 6 6 | 1 1 | 113 | | -0.498575 |
|
||
| 7 7 | 1 1 | 128 | | 0.498575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.038482 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.038482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198166
|
||
|
||
|
||
Printed all double excitations greater than 0.027019
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.867711
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.830365 22.595372
|
||
2 0.867711 23.611613
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.495568634712583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3128 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5153 % / 1.1719 %
|
||
|
||
||T1||/||T2|| : 7.6335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.263981 |
|
||
| 2 2 | 1 1 | 55 | | -0.454476 |
|
||
| 3 3 | 1 1 | 70 | | -0.454476 |
|
||
| 5 5 | 1 1 | 85 | | 0.232759 |
|
||
| 6 6 | 1 1 | 113 | | 0.461199 |
|
||
| 7 7 | 1 1 | 128 | | 0.461199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.041305 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.041305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.198306
|
||
|
||
|
||
Printed all double excitations greater than 0.025978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3619 % / 1.7805 %
|
||
|
||
||T1||/||T2|| : 6.7583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.823523 |
|
||
| 5 5 | 1 1 | 85 | | -0.502149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.033719 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.033719 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.041797 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.047243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.197846
|
||
|
||
|
||
Printed all double excitations greater than 0.029274
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.830365
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.830352 22.595019
|
||
|
||
Converged root to diff. 0.000013 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.532927792172529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3210 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5134 % / 1.1656 %
|
||
|
||
||T1||/||T2|| : 7.6524
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.263633 |
|
||
| 2 2 | 1 1 | 55 | | -0.454527 |
|
||
| 3 3 | 1 1 | 70 | | -0.454527 |
|
||
| 5 5 | 1 1 | 85 | | 0.232405 |
|
||
| 6 6 | 1 1 | 113 | | 0.461379 |
|
||
| 7 7 | 1 1 | 128 | | 0.461379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.041165 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.041165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198314
|
||
|
||
|
||
Printed all double excitations greater than 0.025915
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.827059
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1878160878 5.1107357253
|
||
2 0.7520418472 20.4640996459
|
||
3 0.8194315376 22.2978664037
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.175463402455847
|
||
@@ 2 2 -198.611237643039544
|
||
@@ 2 3 -198.543847952620155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0452 %
|
||
|
||
Double Excitation Contribution : 7.9548 %
|
||
|
||
||T1||/||T2|| : 3.4016
|
||
|
||
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 | 81 | | 0.940401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.214298 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.066806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.191880
|
||
|
||
Printed all double excitations greater than 0.056409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6130 %
|
||
|
||
Double Excitation Contribution : 7.3870 %
|
||
|
||
||T1||/||T2|| : 3.5408
|
||
|
||
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 | 31 | | 0.208346 |
|
||
| 5 6 | 2 1 | 82 | | 0.919566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.066270 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.116995 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.065306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.192471
|
||
|
||
Printed all double excitations greater than 0.054358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0337 %
|
||
|
||
Double Excitation Contribution : 12.9663 %
|
||
|
||
||T1||/||T2|| : 2.5908
|
||
|
||
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 | 31 | | 0.912152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.098164 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.078191 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.252136 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.083278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.186584
|
||
|
||
Printed all double excitations greater than 0.072018
|
||
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= 0.819432
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187836 5.111264
|
||
2 0.752044 20.464157
|
||
3 0.819434 22.297936
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.543845388126471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0481 %
|
||
|
||
Double Excitation Contribution : 7.9519 %
|
||
|
||
||T1||/||T2|| : 3.4023
|
||
|
||
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 | 81 | | 0.940418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.214254 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.066797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.191883
|
||
|
||
Printed all double excitations greater than 0.056398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6192 %
|
||
|
||
Double Excitation Contribution : 7.3808 %
|
||
|
||
||T1||/||T2|| : 3.5424
|
||
|
||
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 | 31 | | 0.208380 |
|
||
| 5 6 | 2 1 | 82 | | 0.919597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.066240 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.116942 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.065290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.192478
|
||
|
||
Printed all double excitations greater than 0.054335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0475 %
|
||
|
||
Double Excitation Contribution : 12.9525 %
|
||
|
||
||T1||/||T2|| : 2.5924
|
||
|
||
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 | 31 | | 0.912210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.098118 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.078146 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.251966 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.083250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.186599
|
||
|
||
Printed all double excitations greater than 0.071979
|
||
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= 0.752044
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187988 5.115413
|
||
2 0.752040 20.464038
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.611239925997552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0821 %
|
||
|
||
Double Excitation Contribution : 7.9179 %
|
||
|
||
||T1||/||T2|| : 3.4102
|
||
|
||
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 | 81 | | 0.940612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.213639 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.066682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.191919
|
||
|
||
Printed all double excitations greater than 0.056278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6848 %
|
||
|
||
Double Excitation Contribution : 7.3152 %
|
||
|
||
||T1||/||T2|| : 3.5595
|
||
|
||
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 | 31 | | 0.208432 |
|
||
| 5 6 | 2 1 | 82 | | 0.919945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.065688 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.116645 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.065142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.192546
|
||
|
||
Printed all double excitations greater than 0.054093
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.187988
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189171 5.147598
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.189171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189169 5.147544
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.174110712360203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3165 %
|
||
|
||
Double Excitation Contribution : 7.6835 %
|
||
|
||
||T1||/||T2|| : 3.4663
|
||
|
||
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 | 81 | | 0.941944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.209418 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.065823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.192163
|
||
|
||
Printed all double excitations greater than 0.055438
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.811781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1424710527 3.8768345547
|
||
2 0.7320257839 19.9194348584
|
||
3 0.7902164485 21.5028833890
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.220808437501120
|
||
@@ 2 2 -198.631253706290806
|
||
@@ 2 3 -198.573063041737043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1606 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2371 % / 1.6023 %
|
||
|
||
||T1||/||T2|| : 7.3052
|
||
|
||
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 | 81 | | 0.967342 |
|
||
| 5 6 | 2 1 | 82 | | -0.199316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.084971 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.030720 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.033295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198152
|
||
|
||
|
||
Printed all double excitations greater than 0.027125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5676 % / 1.8087 %
|
||
|
||
||T1||/||T2|| : 6.4096
|
||
|
||
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 | 31 | | 0.385868 |
|
||
| 5 6 | 2 1 | 82 | | 0.881572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.042045 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.047528 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.060448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.197609
|
||
|
||
|
||
Printed all double excitations greater than 0.030830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.2434 %
|
||
|
||
Double Excitation Contribution (+/-): 4.5662 % / 79.1904 %
|
||
|
||
||T1||/||T2|| : 0.4404
|
||
|
||
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 | 31 | | 0.170380 |
|
||
| 1 2 | 2 1 | 32 | | 0.205060 |
|
||
| 1 2 | 6 1 | 36 | | -0.090415 |
|
||
| 2 1 | 1 2 | 16 | | -0.092533 |
|
||
| 5 6 | 1 1 | 81 | | 0.183357 |
|
||
| 5 6 | 2 1 | 82 | | -0.180983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.837899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9253
|
||
|
||
|
||
Printed all single excitations greater than 0.080606
|
||
|
||
|
||
Printed all double excitations greater than 0.183037
|
||
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= 0.790216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142513 3.877984
|
||
2 0.732025 19.919409
|
||
3 0.790860 21.520403
|
||
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= 0.790860
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142513 3.877979
|
||
2 0.732027 19.919476
|
||
3 0.790843 21.519941
|
||
|
||
Converged root to diff. 0.000017 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.572436168449798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1629 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2370 % / 1.6002 %
|
||
|
||
||T1||/||T2|| : 7.3098
|
||
|
||
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 | 81 | | 0.967361 |
|
||
| 5 6 | 2 1 | 82 | | -0.199283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.084891 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.030706 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.033270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198154
|
||
|
||
|
||
Printed all double excitations greater than 0.027108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5660 % / 1.8034 %
|
||
|
||
||T1||/||T2|| : 6.4191
|
||
|
||
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 | 31 | | 0.385848 |
|
||
| 5 6 | 2 1 | 82 | | 0.881650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.041965 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.047446 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.060341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.197616
|
||
|
||
|
||
Printed all double excitations greater than 0.030786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.7499 %
|
||
|
||
Double Excitation Contribution (+/-): 4.5457 % / 78.7044 %
|
||
|
||
||T1||/||T2|| : 0.4486
|
||
|
||
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 | 31 | | 0.181517 |
|
||
| 1 2 | 2 1 | 32 | | 0.207101 |
|
||
| 1 2 | 6 1 | 36 | | -0.090234 |
|
||
| 2 1 | 1 2 | 16 | | -0.092881 |
|
||
| 5 6 | 1 1 | 81 | | 0.182227 |
|
||
| 5 6 | 2 1 | 82 | | -0.182476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.835218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9256
|
||
|
||
|
||
Printed all single excitations greater than 0.081853
|
||
|
||
|
||
Printed all double excitations greater than 0.182483
|
||
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= 0.732027
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142621 3.880922
|
||
2 0.732038 19.919774
|
||
|
||
Converged root to diff. -0.000011 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.631241260041747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2365 % / 1.5944 %
|
||
|
||
||T1||/||T2|| : 7.3225
|
||
|
||
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 | 81 | | 0.967413 |
|
||
| 5 6 | 2 1 | 82 | | -0.199187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.084688 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.030666 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.033177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.198161
|
||
|
||
|
||
Printed all double excitations greater than 0.027062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5617 % / 1.7882 %
|
||
|
||
||T1||/||T2|| : 6.4463
|
||
|
||
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 | 31 | | 0.385873 |
|
||
| 5 6 | 2 1 | 82 | | 0.881817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.041585 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.047253 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.060107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.197636
|
||
|
||
|
||
Printed all double excitations greater than 0.030659
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.142621
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143654 3.909031
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143654 3.909027
|
||
|
||
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 -199.219625380958547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2329 % / 1.5448 %
|
||
|
||
||T1||/||T2|| : 7.4333
|
||
|
||
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 | 81 | | 0.967839 |
|
||
| 5 6 | 2 1 | 82 | | -0.198448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.082856 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.030276 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.032478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.198214
|
||
|
||
|
||
Printed all double excitations greater than 0.026666
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.827059
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1878160878 5.1107357253
|
||
2 0.7520418472 20.4640996459
|
||
3 0.8194315376 22.2978664037
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.175463402455847
|
||
@@ 3 2 -198.611237643039544
|
||
@@ 3 3 -198.543847952620126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0452 %
|
||
|
||
Double Excitation Contribution : 7.9548 %
|
||
|
||
||T1||/||T2|| : 3.4016
|
||
|
||
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 | 89 | | 0.940401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.214298 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.066806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.191880
|
||
|
||
Printed all double excitations greater than 0.056409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6130 %
|
||
|
||
Double Excitation Contribution : 7.3870 %
|
||
|
||
||T1||/||T2|| : 3.5408
|
||
|
||
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 | 39 | | 0.208346 |
|
||
| 5 7 | 2 1 | 90 | | 0.919566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.066270 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.116995 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.065306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.192471
|
||
|
||
Printed all double excitations greater than 0.054358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0337 %
|
||
|
||
Double Excitation Contribution : 12.9663 %
|
||
|
||
||T1||/||T2|| : 2.5908
|
||
|
||
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 | 39 | | 0.912152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.098164 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.078191 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.252136 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.083278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.186584
|
||
|
||
Printed all double excitations greater than 0.072018
|
||
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= 0.819432
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187836 5.111264
|
||
2 0.752044 20.464157
|
||
3 0.819434 22.297936
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.543845388126471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0481 %
|
||
|
||
Double Excitation Contribution : 7.9519 %
|
||
|
||
||T1||/||T2|| : 3.4023
|
||
|
||
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 | 89 | | 0.940418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.214254 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.066797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.191883
|
||
|
||
Printed all double excitations greater than 0.056398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6192 %
|
||
|
||
Double Excitation Contribution : 7.3808 %
|
||
|
||
||T1||/||T2|| : 3.5424
|
||
|
||
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 | 39 | | 0.208380 |
|
||
| 5 7 | 2 1 | 90 | | 0.919597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.066240 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.116942 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.065290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.192478
|
||
|
||
Printed all double excitations greater than 0.054335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0475 %
|
||
|
||
Double Excitation Contribution : 12.9525 %
|
||
|
||
||T1||/||T2|| : 2.5924
|
||
|
||
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 | 39 | | 0.912210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.098118 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.078146 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.251966 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.083250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.186599
|
||
|
||
Printed all double excitations greater than 0.071979
|
||
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= 0.752044
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187988 5.115413
|
||
2 0.752040 20.464038
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.611239925997552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0821 %
|
||
|
||
Double Excitation Contribution : 7.9179 %
|
||
|
||
||T1||/||T2|| : 3.4102
|
||
|
||
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 | 89 | | 0.940612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.213639 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.066682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.191919
|
||
|
||
Printed all double excitations greater than 0.056278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6848 %
|
||
|
||
Double Excitation Contribution : 7.3152 %
|
||
|
||
||T1||/||T2|| : 3.5595
|
||
|
||
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 | 39 | | 0.208432 |
|
||
| 5 7 | 2 1 | 90 | | 0.919945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.065688 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.116645 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.065142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.192546
|
||
|
||
Printed all double excitations greater than 0.054093
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.187988
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189171 5.147598
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.189171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189169 5.147544
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.174110712360203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3165 %
|
||
|
||
Double Excitation Contribution : 7.6835 %
|
||
|
||
||T1||/||T2|| : 3.4663
|
||
|
||
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 | 89 | | 0.941944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.209418 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.065823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.192163
|
||
|
||
Printed all double excitations greater than 0.055438
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.811781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1424710527 3.8768345547
|
||
2 0.7320257839 19.9194348584
|
||
3 0.7902164485 21.5028833890
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.220808437501120
|
||
@@ 3 2 -198.631253706290806
|
||
@@ 3 3 -198.573063041737043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1606 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2371 % / 1.6023 %
|
||
|
||
||T1||/||T2|| : 7.3052
|
||
|
||
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 | 89 | | 0.967342 |
|
||
| 5 7 | 2 1 | 90 | | -0.199316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.084971 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.030720 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.033295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198152
|
||
|
||
|
||
Printed all double excitations greater than 0.027125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5676 % / 1.8087 %
|
||
|
||
||T1||/||T2|| : 6.4096
|
||
|
||
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 | 39 | | 0.385868 |
|
||
| 5 7 | 2 1 | 90 | | 0.881572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.042045 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.047528 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.060448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.197609
|
||
|
||
|
||
Printed all double excitations greater than 0.030830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.2434 %
|
||
|
||
Double Excitation Contribution (+/-): 4.5662 % / 79.1904 %
|
||
|
||
||T1||/||T2|| : 0.4404
|
||
|
||
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 | 39 | | 0.170380 |
|
||
| 1 3 | 2 1 | 40 | | 0.205060 |
|
||
| 1 3 | 6 1 | 44 | | -0.090415 |
|
||
| 3 1 | 1 2 | 16 | | -0.092533 |
|
||
| 5 7 | 1 1 | 89 | | 0.183357 |
|
||
| 5 7 | 2 1 | 90 | | -0.180983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.837899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9253
|
||
|
||
|
||
Printed all single excitations greater than 0.080606
|
||
|
||
|
||
Printed all double excitations greater than 0.183037
|
||
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= 0.790216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142513 3.877984
|
||
2 0.732025 19.919409
|
||
3 0.790860 21.520403
|
||
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= 0.790860
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142513 3.877979
|
||
2 0.732027 19.919476
|
||
3 0.790843 21.519941
|
||
|
||
Converged root to diff. 0.000017 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.572436168449769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1629 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2370 % / 1.6002 %
|
||
|
||
||T1||/||T2|| : 7.3098
|
||
|
||
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 | 89 | | 0.967361 |
|
||
| 5 7 | 2 1 | 90 | | -0.199283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.084891 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.030706 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.033270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198154
|
||
|
||
|
||
Printed all double excitations greater than 0.027108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5660 % / 1.8034 %
|
||
|
||
||T1||/||T2|| : 6.4191
|
||
|
||
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 | 39 | | 0.385848 |
|
||
| 5 7 | 2 1 | 90 | | 0.881650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.041965 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.047446 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.060341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.197616
|
||
|
||
|
||
Printed all double excitations greater than 0.030786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.7499 %
|
||
|
||
Double Excitation Contribution (+/-): 4.5457 % / 78.7044 %
|
||
|
||
||T1||/||T2|| : 0.4486
|
||
|
||
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 | 39 | | 0.181517 |
|
||
| 1 3 | 2 1 | 40 | | 0.207101 |
|
||
| 1 3 | 6 1 | 44 | | -0.090234 |
|
||
| 3 1 | 1 2 | 16 | | -0.092881 |
|
||
| 5 7 | 1 1 | 89 | | 0.182227 |
|
||
| 5 7 | 2 1 | 90 | | -0.182476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.835218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9256
|
||
|
||
|
||
Printed all single excitations greater than 0.081853
|
||
|
||
|
||
Printed all double excitations greater than 0.182483
|
||
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= 0.732027
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142621 3.880922
|
||
2 0.732038 19.919774
|
||
|
||
Converged root to diff. -0.000011 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.631241260041747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2365 % / 1.5944 %
|
||
|
||
||T1||/||T2|| : 7.3225
|
||
|
||
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 | 89 | | 0.967413 |
|
||
| 5 7 | 2 1 | 90 | | -0.199187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.084688 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.030666 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.033177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.198161
|
||
|
||
|
||
Printed all double excitations greater than 0.027062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5617 % / 1.7882 %
|
||
|
||
||T1||/||T2|| : 6.4463
|
||
|
||
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 | 39 | | 0.385873 |
|
||
| 5 7 | 2 1 | 90 | | 0.881817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.041585 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.047253 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.060107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.197636
|
||
|
||
|
||
Printed all double excitations greater than 0.030659
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.142621
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143654 3.909031
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143654 3.909027
|
||
|
||
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 -199.219625380958547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2329 % / 1.5448 %
|
||
|
||
||T1||/||T2|| : 7.4333
|
||
|
||
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 | 89 | | 0.967839 |
|
||
| 5 7 | 2 1 | 90 | | -0.198448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.082856 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.030276 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.032478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.198214
|
||
|
||
|
||
Printed all double excitations greater than 0.026666
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.895893
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3913005910 10.6478307243
|
||
2 0.8455331870 23.0081284135
|
||
3 0.8960619922 24.3830871457
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.971978899193857
|
||
@@ 4 2 -198.517746303241466
|
||
@@ 4 3 -198.467217498032909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0781 %
|
||
|
||
Double Excitation Contribution : 99.9219 %
|
||
|
||
||T1||/||T2|| : 0.0280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.008018 |
|
||
| 3 2 | 1 1 | 17 | | -0.008018 |
|
||
| 6 7 | 1 1 | 70 | | -0.015735 |
|
||
| 6 7 | 2 1 | 71 | | -0.006159 |
|
||
| 7 6 | 1 1 | 55 | | -0.015735 |
|
||
| 7 6 | 2 1 | 56 | | -0.006159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.890368 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.375425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.005590
|
||
|
||
Printed all double excitations greater than 0.199922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.4379 %
|
||
|
||
Double Excitation Contribution : 95.5621 %
|
||
|
||
||T1||/||T2|| : 0.2155
|
||
|
||
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 | 32 | | -0.127404 |
|
||
| 3 2 | 1 1 | 17 | | -0.127404 |
|
||
| 6 7 | 1 1 | 70 | | 0.075005 |
|
||
| 7 6 | 1 1 | 55 | | 0.075005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.364316 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.866546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.042133
|
||
|
||
Printed all double excitations greater than 0.195512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9325 %
|
||
|
||
Double Excitation Contribution : 6.0675 %
|
||
|
||
||T1||/||T2|| : 3.9346
|
||
|
||
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 | 32 | | 0.452396 |
|
||
| 3 2 | 1 1 | 17 | | -0.452396 |
|
||
| 6 7 | 1 1 | 70 | | -0.512097 |
|
||
| 7 6 | 1 1 | 55 | | 0.512097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.057138 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.057138 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.068090 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.068090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.193838
|
||
|
||
Printed all double excitations greater than 0.049265
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.896062
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391295 10.647676
|
||
2 0.845523 23.007843
|
||
3 0.896062 24.383092
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.467217312202962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0781 %
|
||
|
||
Double Excitation Contribution : 99.9219 %
|
||
|
||
||T1||/||T2|| : 0.0280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.008017 |
|
||
| 3 2 | 1 1 | 17 | | -0.008017 |
|
||
| 6 7 | 1 1 | 70 | | -0.015736 |
|
||
| 6 7 | 2 1 | 71 | | -0.006160 |
|
||
| 7 6 | 1 1 | 55 | | -0.015736 |
|
||
| 7 6 | 2 1 | 56 | | -0.006160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.890370 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.375420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.005590
|
||
|
||
Printed all double excitations greater than 0.199922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.4379 %
|
||
|
||
Double Excitation Contribution : 95.5621 %
|
||
|
||
||T1||/||T2|| : 0.2155
|
||
|
||
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 | 32 | | -0.127404 |
|
||
| 3 2 | 1 1 | 17 | | -0.127404 |
|
||
| 6 7 | 1 1 | 70 | | 0.075004 |
|
||
| 7 6 | 1 1 | 55 | | 0.075004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.364311 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.866549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.042133
|
||
|
||
Printed all double excitations greater than 0.195512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9325 %
|
||
|
||
Double Excitation Contribution : 6.0675 %
|
||
|
||
||T1||/||T2|| : 3.9346
|
||
|
||
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 | 32 | | 0.452396 |
|
||
| 3 2 | 1 1 | 17 | | -0.452396 |
|
||
| 6 7 | 1 1 | 70 | | -0.512097 |
|
||
| 7 6 | 1 1 | 55 | | 0.512097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.057138 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.057138 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.068090 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.068090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.193838
|
||
|
||
Printed all double excitations greater than 0.049265
|
||
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= 0.845523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392981 10.693549
|
||
2 0.848631 23.092420
|
||
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= 0.848631
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392878 10.690763
|
||
2 0.848443 23.087314
|
||
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= 0.848443
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392885 10.690932
|
||
2 0.848454 23.087619
|
||
|
||
Converged root to diff. -0.000011 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.514825070320484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0789 %
|
||
|
||
Double Excitation Contribution : 99.9211 %
|
||
|
||
||T1||/||T2|| : 0.0281
|
||
|
||
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 | 32 | | -0.008080 |
|
||
| 3 2 | 1 1 | 17 | | -0.008080 |
|
||
| 6 7 | 1 1 | 70 | | -0.015828 |
|
||
| 6 7 | 2 1 | 71 | | -0.006166 |
|
||
| 7 6 | 1 1 | 55 | | -0.015828 |
|
||
| 7 6 | 2 1 | 56 | | -0.006166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.889608 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.376945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.005619
|
||
|
||
Printed all double excitations greater than 0.199921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.0186 %
|
||
|
||
Double Excitation Contribution : 94.9814 %
|
||
|
||
||T1||/||T2|| : 0.2299
|
||
|
||
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 | 32 | | -0.134640 |
|
||
| 3 2 | 1 1 | 17 | | -0.134640 |
|
||
| 6 7 | 1 1 | 70 | | 0.081304 |
|
||
| 7 6 | 1 1 | 55 | | 0.081304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.363898 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.862937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.044804
|
||
|
||
Printed all double excitations greater than 0.194917
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.392885
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406335 11.056939
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.406335
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405977 11.047200
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.405977
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405987 11.047460
|
||
|
||
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 -198.957292783589281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0854 %
|
||
|
||
Double Excitation Contribution : 99.9146 %
|
||
|
||
||T1||/||T2|| : 0.0292
|
||
|
||
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 | 32 | | -0.008540 |
|
||
| 3 2 | 1 1 | 17 | | -0.008540 |
|
||
| 6 7 | 1 1 | 70 | | -0.016548 |
|
||
| 6 7 | 2 1 | 71 | | -0.006211 |
|
||
| 7 6 | 1 1 | 55 | | -0.016548 |
|
||
| 7 6 | 2 1 | 56 | | -0.006211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.883867 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.388331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.005843
|
||
|
||
Printed all double excitations greater than 0.199915
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.894552
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3695979677 10.0572723016
|
||
2 0.7746221211 21.0785401535
|
||
3 0.8713318389 23.7101454417
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.993681522559370
|
||
@@ 4 2 -198.588657369181561
|
||
@@ 4 3 -198.491947651369571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1319 % / 99.5857 %
|
||
|
||
||T1||/||T2|| : 0.0532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.013156 |
|
||
| 3 2 | 1 1 | 17 | | 0.013156 |
|
||
| 6 7 | 1 1 | 70 | | -0.030430 |
|
||
| 6 7 | 2 1 | 71 | | -0.012545 |
|
||
| 7 6 | 1 1 | 55 | | 0.030430 |
|
||
| 7 6 | 2 1 | 56 | | 0.012545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.917262 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.299396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.010629
|
||
|
||
|
||
Printed all double excitations greater than 0.199717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3694 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1339 % / 96.4967 %
|
||
|
||
||T1||/||T2|| : 0.1867
|
||
|
||
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 | 32 | | -0.118783 |
|
||
| 3 2 | 1 1 | 17 | | 0.118783 |
|
||
| 6 7 | 1 1 | 70 | | 0.045483 |
|
||
| 7 6 | 1 1 | 55 | | -0.045483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.295418 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.900124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
|
||
Printed all single excitations greater than 0.036712
|
||
|
||
|
||
Printed all double excitations greater than 0.196602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3655 % / 1.4645 %
|
||
|
||
||T1||/||T2|| : 7.3243
|
||
|
||
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 | 32 | | -0.487985 |
|
||
| 3 2 | 1 1 | 17 | | -0.487985 |
|
||
| 6 7 | 1 1 | 70 | | 0.498486 |
|
||
| 7 6 | 1 1 | 55 | | 0.498486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.038562 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.038562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.198162
|
||
|
||
|
||
Printed all double excitations greater than 0.027055
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.871332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.370481 10.081289
|
||
2 0.776096 21.118643
|
||
3 0.871314 23.709665
|
||
|
||
Converged root to diff. 0.000018 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.491965290004202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1318 % / 99.5842 %
|
||
|
||
||T1||/||T2|| : 0.0534
|
||
|
||
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 | 32 | | -0.013202 |
|
||
| 3 2 | 1 1 | 17 | | 0.013202 |
|
||
| 6 7 | 1 1 | 70 | | -0.030531 |
|
||
| 6 7 | 2 1 | 71 | | -0.012551 |
|
||
| 7 6 | 1 1 | 55 | | 0.030531 |
|
||
| 7 6 | 2 1 | 56 | | 0.012551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.916826 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.300507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.010658
|
||
|
||
|
||
Printed all double excitations greater than 0.199716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4681 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1338 % / 96.3981 %
|
||
|
||
||T1||/||T2|| : 0.1895
|
||
|
||
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 | 32 | | -0.120392 |
|
||
| 3 2 | 1 1 | 17 | | 0.120392 |
|
||
| 6 7 | 1 1 | 70 | | 0.046577 |
|
||
| 7 6 | 1 1 | 55 | | -0.046577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.296081 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.899204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.037246
|
||
|
||
|
||
Printed all double excitations greater than 0.196501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1729 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3649 % / 1.4622 %
|
||
|
||
||T1||/||T2|| : 7.3302
|
||
|
||
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 | 32 | | -0.488001 |
|
||
| 3 2 | 1 1 | 17 | | -0.488001 |
|
||
| 6 7 | 1 1 | 70 | | 0.498487 |
|
||
| 7 6 | 1 1 | 55 | | 0.498487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.038525 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.038525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.198164
|
||
|
||
|
||
Printed all double excitations greater than 0.027034
|
||
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= 0.776096
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373976 10.176407
|
||
2 0.781910 21.276863
|
||
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= 0.781910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373768 10.170746
|
||
2 0.781566 21.267497
|
||
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= 0.781566
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373780 10.171081
|
||
2 0.781586 21.268031
|
||
|
||
Converged root to diff. -0.000020 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.581693725901829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1315 % / 99.5788 %
|
||
|
||
||T1||/||T2|| : 0.0539
|
||
|
||
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 | 32 | | -0.013390 |
|
||
| 3 2 | 1 1 | 17 | | 0.013390 |
|
||
| 6 7 | 1 1 | 70 | | -0.030899 |
|
||
| 6 7 | 2 1 | 71 | | -0.012579 |
|
||
| 7 6 | 1 1 | 55 | | 0.030899 |
|
||
| 7 6 | 2 1 | 56 | | 0.012579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.915211 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.304557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.010766
|
||
|
||
|
||
Printed all double excitations greater than 0.199710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1340 % / 95.9986 %
|
||
|
||
||T1||/||T2|| : 0.2006
|
||
|
||
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 | 32 | | -0.126550 |
|
||
| 3 2 | 1 1 | 17 | | 0.126550 |
|
||
| 6 7 | 1 1 | 70 | | 0.051139 |
|
||
| 7 6 | 1 1 | 55 | | -0.051139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.298400 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.895643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
|
||
Printed all single excitations greater than 0.039332
|
||
|
||
|
||
Printed all double excitations greater than 0.196094
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.373780
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386906 10.528241
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.386906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386523 10.517830
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.386523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386534 10.518133
|
||
|
||
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 -198.976745190272226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1304 % / 99.5573 %
|
||
|
||
||T1||/||T2|| : 0.0560
|
||
|
||
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 | 32 | | -0.014094 |
|
||
| 3 2 | 1 1 | 17 | | 0.014094 |
|
||
| 6 7 | 1 1 | 70 | | -0.032302 |
|
||
| 6 7 | 2 1 | 71 | | -0.012684 |
|
||
| 7 6 | 1 1 | 55 | | 0.032302 |
|
||
| 7 6 | 2 1 | 56 | | 0.012684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.909367 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.318898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.011177
|
||
|
||
|
||
Printed all double excitations greater than 0.199687
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.854041
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5559902091 15.1292631961
|
||
2 0.7734519860 21.0466991601
|
||
3 0.7902269740 21.5031698026
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.807289281158830
|
||
@@ 5 2 -198.589827504190936
|
||
@@ 5 3 -198.573052516233588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0237 %
|
||
|
||
Double Excitation Contribution : 5.9763 %
|
||
|
||
||T1||/||T2|| : 3.9665
|
||
|
||
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 | 114 | | -0.226402 |
|
||
| 3 7 | 1 1 | 129 | | -0.226402 |
|
||
| 5 1 | 1 2 | 29 | | 0.894732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.117303 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.079917 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.079917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.193932
|
||
|
||
Printed all double excitations greater than 0.048893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.9525 %
|
||
|
||
Double Excitation Contribution : 45.0475 %
|
||
|
||
||T1||/||T2|| : 1.1045
|
||
|
||
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 | 114 | | 0.519174 |
|
||
| 3 7 | 1 1 | 129 | | -0.519174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.433779 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.433779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.148260
|
||
|
||
Printed all double excitations greater than 0.134235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.7850 %
|
||
|
||
Double Excitation Contribution : 50.2150 %
|
||
|
||
||T1||/||T2|| : 0.9957
|
||
|
||
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 | 114 | | 0.496758 |
|
||
| 3 7 | 1 1 | 129 | | -0.496758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.466955 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.466955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.141117
|
||
|
||
Printed all double excitations greater than 0.141725
|
||
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= 0.790227
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556430 15.141218
|
||
2 0.775182 21.093772
|
||
3 0.792848 21.574494
|
||
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= 0.792848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556413 15.140772
|
||
2 0.775123 21.092169
|
||
3 0.792732 21.571334
|
||
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= 0.792732
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556414 15.140791
|
||
2 0.775126 21.092238
|
||
3 0.792737 21.571472
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.570542440905200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0526 %
|
||
|
||
Double Excitation Contribution : 5.9474 %
|
||
|
||
||T1||/||T2|| : 3.9767
|
||
|
||
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 | 114 | | -0.227387 |
|
||
| 3 7 | 1 1 | 129 | | -0.227387 |
|
||
| 5 1 | 1 2 | 29 | | 0.894340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.117284 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.079154 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.079154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.193961
|
||
|
||
Printed all double excitations greater than 0.048775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.8537 %
|
||
|
||
Double Excitation Contribution : 34.1463 %
|
||
|
||
||T1||/||T2|| : 1.3887
|
||
|
||
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 | 114 | | 0.568719 |
|
||
| 3 7 | 1 1 | 129 | | -0.568719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.366651 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.366651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.162301
|
||
|
||
Printed all double excitations greater than 0.116870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.4699 %
|
||
|
||
Double Excitation Contribution : 61.5301 %
|
||
|
||
||T1||/||T2|| : 0.7907
|
||
|
||
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 | 114 | | 0.436920 |
|
||
| 3 7 | 1 1 | 129 | | -0.436920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.523159 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.523159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.124048
|
||
|
||
Printed all double excitations greater than 0.156882
|
||
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= 0.775126
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556531 15.143970
|
||
2 0.775506 21.102587
|
||
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= 0.775506
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556528 15.143906
|
||
2 0.775500 21.102424
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.587779668368938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0590 %
|
||
|
||
Double Excitation Contribution : 5.9410 %
|
||
|
||
||T1||/||T2|| : 3.9790
|
||
|
||
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 | 114 | | -0.227595 |
|
||
| 3 7 | 1 1 | 129 | | -0.227595 |
|
||
| 5 1 | 1 2 | 29 | | 0.894255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.117287 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.078982 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.078982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.193968
|
||
|
||
Printed all double excitations greater than 0.048748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.4543 %
|
||
|
||
Double Excitation Contribution : 31.5457 %
|
||
|
||
||T1||/||T2|| : 1.4731
|
||
|
||
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 | 114 | | 0.579931 |
|
||
| 3 7 | 1 1 | 129 | | -0.579931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.348814 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.348814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.165474
|
||
|
||
Printed all double excitations greater than 0.112331
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.556528
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.557884 15.180802
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.557884
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.557877 15.180605
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.805402487897652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1472 %
|
||
|
||
Double Excitation Contribution : 5.8528 %
|
||
|
||
||T1||/||T2|| : 4.0107
|
||
|
||
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 | 114 | | -0.230546 |
|
||
| 3 7 | 1 1 | 129 | | -0.230546 |
|
||
| 5 1 | 1 2 | 29 | | 0.893065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.117195 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.076675 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.076675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.194059
|
||
|
||
Printed all double excitations greater than 0.048385
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
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= 0.742074
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2947122720 8.0195288640
|
||
2 0.4613975231 12.5552652738
|
||
3 0.7429038947 20.2154433091
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.068567218262388
|
||
@@ 5 2 -198.901881967162296
|
||
@@ 5 3 -198.620375595556936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1324 % / 0.5294 %
|
||
|
||
||T1||/||T2|| : 12.2523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.967976 |
|
||
| 5 1 | 2 2 | 30 | | -0.220998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003393 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008750 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010773 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.012256 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005721 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.003627 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008268 |
|
||
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003490 |
|
||
| 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | 0.003710 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.004937 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004056 |
|
||
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006961 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.012735 |
|
||
| 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | 0.004283 |
|
||
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.003536 |
|
||
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.003536 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.004454 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006071 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003452 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006071 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003452 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.010377 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009790 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003351 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003351 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.010859 |
|
||
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.003347 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.003421 |
|
||
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.003541 |
|
||
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005555 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004347 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008268 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013838 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006131 |
|
||
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003477 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005148 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007831 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005076 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003752 |
|
||
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.004000 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.005120 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.006464 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003402 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003614 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003752 |
|
||
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.004000 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.005120 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.006464 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003402 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003614 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004777 |
|
||
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003487 |
|
||
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004262 |
|
||
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003927 |
|
||
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | 0.004194 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003314 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004777 |
|
||
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003487 |
|
||
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004262 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.005562 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004113 |
|
||
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003422 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003276 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003912 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004113 |
|
||
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003422 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003276 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003912 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003918 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.005537 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004187 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004122 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005551 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003283 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004377 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004004 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007071 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.010551 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004187 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004122 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005551 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003283 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004377 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007071 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.010551 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004004 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008156 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004309 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004555 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003777 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.010056 |
|
||
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003441 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003384 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004632 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.010402 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.005337 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004866 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006546 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003724 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008156 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004309 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004555 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003777 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.010056 |
|
||
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003441 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003384 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004632 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.010402 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.005337 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004866 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006546 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199337
|
||
|
||
|
||
Printed all double excitations greater than 0.003254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9929 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1179 % / 98.8892 %
|
||
|
||
||T1||/||T2|| : 0.1001
|
||
|
||
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 | 114 | | -0.048137 |
|
||
| 3 7 | 1 1 | 129 | | -0.048137 |
|
||
| 5 1 | 1 2 | 29 | | 0.058612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.680211 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.680211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.019929
|
||
|
||
|
||
Printed all double excitations greater than 0.199005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6598 % / 1.2401 %
|
||
|
||
||T1||/||T2|| : 7.1857
|
||
|
||
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 | 114 | | 0.679349 |
|
||
| 3 7 | 1 1 | 129 | | 0.679350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.050470 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.050470 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.037943 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.037943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
|
||
Printed all single excitations greater than 0.198091
|
||
|
||
|
||
Printed all double excitations greater than 0.027567
|
||
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= 0.742904
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.294711 8.019498
|
||
2 0.461377 12.554712
|
||
3 0.742907 20.215536
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.620372196739339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1324 % / 0.5294 %
|
||
|
||
||T1||/||T2|| : 12.2522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.967976 |
|
||
| 5 1 | 2 2 | 30 | | -0.220998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003393 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008750 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010773 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.012256 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005721 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.003627 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008268 |
|
||
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003490 |
|
||
| 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | 0.003710 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.004937 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004056 |
|
||
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006961 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.012735 |
|
||
| 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | 0.004283 |
|
||
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.003536 |
|
||
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.003536 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.004454 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006071 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003452 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006071 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003452 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.010377 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009790 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003351 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003351 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.010859 |
|
||
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.003347 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.003421 |
|
||
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.003541 |
|
||
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005555 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004347 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008268 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013838 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006131 |
|
||
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003477 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005148 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007831 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005076 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003752 |
|
||
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.004000 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.005120 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.006464 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003402 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003614 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003752 |
|
||
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.004000 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.005120 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.006464 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003402 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003614 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004777 |
|
||
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003487 |
|
||
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004262 |
|
||
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003927 |
|
||
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | 0.004194 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003314 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004777 |
|
||
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003487 |
|
||
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004262 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.005562 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004113 |
|
||
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003422 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003276 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003912 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004113 |
|
||
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003422 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003276 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003912 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003918 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.005537 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004187 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004122 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005551 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003283 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004377 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004004 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007071 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.010551 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004187 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004122 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005551 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003283 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004377 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007071 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.010551 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004004 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008156 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004309 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004555 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003777 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.010056 |
|
||
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003441 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003384 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004632 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.010404 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.005337 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004866 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006546 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003724 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008156 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004309 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004555 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003777 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.010056 |
|
||
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003441 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003384 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004632 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.010404 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.005337 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004866 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006546 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199337
|
||
|
||
|
||
Printed all double excitations greater than 0.003254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9928 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1179 % / 98.8892 %
|
||
|
||
||T1||/||T2|| : 0.1001
|
||
|
||
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 | 114 | | -0.048131 |
|
||
| 3 7 | 1 1 | 129 | | -0.048131 |
|
||
| 5 1 | 1 2 | 29 | | 0.058618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.680212 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.680212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.019928
|
||
|
||
|
||
Printed all double excitations greater than 0.199005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6598 % / 1.2401 %
|
||
|
||
||T1||/||T2|| : 7.1857
|
||
|
||
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 | 114 | | 0.679349 |
|
||
| 3 7 | 1 1 | 129 | | 0.679350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.050470 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.050470 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.037943 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.037943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
|
||
Printed all single excitations greater than 0.198091
|
||
|
||
|
||
Printed all double excitations greater than 0.027567
|
||
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= 0.461377
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295185 8.032395
|
||
2 0.467951 12.733584
|
||
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= 0.467951
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295177 8.032183
|
||
2 0.467806 12.729659
|
||
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= 0.467806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295177 8.032188
|
||
2 0.467810 12.729745
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.895469962124452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1318 % / 0.5248 %
|
||
|
||
||T1||/||T2|| : 12.3012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.967992 |
|
||
| 5 1 | 2 2 | 30 | | -0.220981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003390 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008710 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010722 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.012233 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005716 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.003625 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008246 |
|
||
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003478 |
|
||
| 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | 0.003704 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.004906 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004049 |
|
||
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006950 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.012703 |
|
||
| 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | 0.004269 |
|
||
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.003536 |
|
||
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.003536 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.004453 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006020 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003449 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006020 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003449 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.010345 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009756 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003344 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003344 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.010843 |
|
||
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.003343 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.003418 |
|
||
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.003540 |
|
||
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005551 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004344 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008246 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013739 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006099 |
|
||
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003471 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005128 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007806 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005064 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003716 |
|
||
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003993 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.005075 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.006411 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003396 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003605 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003716 |
|
||
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003993 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.005075 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.006411 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003396 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003605 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004766 |
|
||
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003485 |
|
||
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004260 |
|
||
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003931 |
|
||
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | 0.004195 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003303 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004766 |
|
||
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003485 |
|
||
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004260 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.005549 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004117 |
|
||
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003425 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003267 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003921 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004117 |
|
||
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003425 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003267 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003921 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003924 |
|
||
| 1 5 5 5 | 1 5 1 1 | 87 89 | (-) 12671 | -0.003244 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.005536 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004168 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004115 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005560 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003281 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004377 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004001 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007042 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.010513 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004168 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004115 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005560 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003281 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004377 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007042 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.010513 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004001 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008089 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004304 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004535 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003768 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009974 |
|
||
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003432 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003383 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004589 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.010011 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.005217 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004831 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006524 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003716 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008089 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004304 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004535 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003768 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009974 |
|
||
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003432 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003383 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004589 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.010011 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.005217 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004831 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006524 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199342
|
||
|
||
|
||
Printed all double excitations greater than 0.003241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1170 % / 98.8697 %
|
||
|
||
||T1||/||T2|| : 0.1012
|
||
|
||
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 | 114 | | -0.050013 |
|
||
| 3 7 | 1 1 | 129 | | -0.050013 |
|
||
| 5 1 | 1 2 | 29 | | 0.056871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.679986 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.679986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.020132
|
||
|
||
|
||
Printed all double excitations greater than 0.198984
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.295177
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295438 8.039286
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.295438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295438 8.039278
|
||
|
||
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 -199.067841438626573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3458 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1314 % / 0.5228 %
|
||
|
||
||T1||/||T2|| : 12.3228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.967999 |
|
||
| 5 1 | 2 2 | 30 | | -0.220971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003389 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008688 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010692 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.012219 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005713 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.003624 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008229 |
|
||
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003470 |
|
||
| 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | 0.003700 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.004888 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004045 |
|
||
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006944 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.012685 |
|
||
| 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | 0.004260 |
|
||
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.003534 |
|
||
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.003534 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.004452 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005993 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003447 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005993 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003447 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.010328 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009737 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003340 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003340 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.010834 |
|
||
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.003341 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.003417 |
|
||
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.003539 |
|
||
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005549 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004342 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008229 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013685 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006081 |
|
||
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003467 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005116 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007790 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005055 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003698 |
|
||
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003989 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.005050 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.006381 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003393 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003599 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003698 |
|
||
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003989 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.005050 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.006381 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003393 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003599 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004762 |
|
||
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003485 |
|
||
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004260 |
|
||
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003935 |
|
||
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | 0.004196 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003296 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004762 |
|
||
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003485 |
|
||
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004260 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.005540 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004118 |
|
||
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003425 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003261 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003926 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004118 |
|
||
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003425 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003261 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003926 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003927 |
|
||
| 1 5 5 5 | 1 5 1 1 | 87 89 | (-) 12671 | -0.003244 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.005534 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004156 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004111 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005566 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003281 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004377 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004000 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007024 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.010493 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004156 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004111 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005566 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003281 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004377 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007024 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.010493 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004000 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008053 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004301 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004525 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003763 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009929 |
|
||
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003428 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003382 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004566 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.009938 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.005174 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004812 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006510 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003709 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008053 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004301 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004525 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003763 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009929 |
|
||
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003428 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003382 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004566 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.009938 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.005174 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004812 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006510 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199345
|
||
|
||
|
||
Printed all double excitations greater than 0.003235
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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= 0.850667
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3088317242 8.4037387037
|
||
2 0.6757811689 18.3889410283
|
||
3 0.7219333288 19.6448051842
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.054447766024197
|
||
@@ 6 2 -198.687498321352251
|
||
@@ 6 3 -198.641346161424082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.2320 %
|
||
|
||
Double Excitation Contribution : 17.7680 %
|
||
|
||
||T1||/||T2|| : 2.1513
|
||
|
||
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 | 31 | | 0.888994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.360604 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.093202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.181364
|
||
|
||
Printed all double excitations greater than 0.084304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0384 %
|
||
|
||
Double Excitation Contribution : 6.9616 %
|
||
|
||
||T1||/||T2|| : 3.6557
|
||
|
||
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 | 82 | | 0.951152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.056922 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.142708 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.057103 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.061875 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.059997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.192913
|
||
|
||
Printed all double excitations greater than 0.052770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.8021 %
|
||
|
||
Double Excitation Contribution : 87.1979 %
|
||
|
||
||T1||/||T2|| : 0.3832
|
||
|
||
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 | 83 | | 0.124156 |
|
||
| 5 2 | 1 1 | 31 | | 0.320356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.869750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9352
|
||
|
||
Printed all single excitations greater than 0.071560
|
||
|
||
Printed all double excitations greater than 0.186760
|
||
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= 0.721933
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309377 8.418576
|
||
2 0.675634 18.384940
|
||
3 0.725730 19.748115
|
||
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= 0.725730
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309362 8.418177
|
||
2 0.675637 18.385014
|
||
3 0.725622 19.745170
|
||
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= 0.725622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309363 8.418189
|
||
2 0.675637 18.385007
|
||
3 0.725625 19.745254
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.637654729458063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.4698 %
|
||
|
||
Double Excitation Contribution : 17.5302 %
|
||
|
||
||T1||/||T2|| : 2.1690
|
||
|
||
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 | 31 | | 0.890324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.357673 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.092818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.181626
|
||
|
||
Printed all double excitations greater than 0.083738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1310 %
|
||
|
||
Double Excitation Contribution : 6.8690 %
|
||
|
||
||T1||/||T2|| : 3.6821
|
||
|
||
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 | 82 | | 0.951594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.056673 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.141464 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.056568 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.061366 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.059345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.193009
|
||
|
||
Printed all double excitations greater than 0.052418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.8027 %
|
||
|
||
Double Excitation Contribution : 87.1973 %
|
||
|
||
||T1||/||T2|| : 0.3832
|
||
|
||
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 | 83 | | 0.127663 |
|
||
| 5 2 | 1 1 | 31 | | 0.318684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.869491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9348
|
||
|
||
Printed all single excitations greater than 0.071562
|
||
|
||
Printed all double excitations greater than 0.186759
|
||
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= 0.675637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309567 8.423735
|
||
2 0.675589 18.383719
|
||
|
||
Converged root to diff. 0.000047 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.687690240044731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.5584 %
|
||
|
||
Double Excitation Contribution : 17.4416 %
|
||
|
||
||T1||/||T2|| : 2.1756
|
||
|
||
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 | 31 | | 0.890819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.356567 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.092680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.181723
|
||
|
||
Printed all double excitations greater than 0.083526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1651 %
|
||
|
||
Double Excitation Contribution : 6.8349 %
|
||
|
||
||T1||/||T2|| : 3.6920
|
||
|
||
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 | 82 | | 0.951761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.056581 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.141007 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.056370 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.061176 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.059104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.193044
|
||
|
||
Printed all double excitations greater than 0.052287
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.309567
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310957 8.461571
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.310957
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310952 8.461445
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -199.052327107145061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.1367 %
|
||
|
||
Double Excitation Contribution : 16.8633 %
|
||
|
||
||T1||/||T2|| : 2.2204
|
||
|
||
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 | 31 | | 0.894040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.349323 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.091692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.182359
|
||
|
||
Printed all double excitations greater than 0.082130
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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= 0.800489
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2870814200 7.8118828204
|
||
2 0.6458153365 17.5735292512
|
||
3 0.6618878172 18.0108836986
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.076198070186166
|
||
@@ 6 2 -198.717464153696824
|
||
@@ 6 3 -198.701391673002121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5648 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1924 % / 3.2428 %
|
||
|
||
||T1||/||T2|| : 5.3019
|
||
|
||
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 | 31 | | 0.960266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.147715 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.044035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.196535
|
||
|
||
|
||
Printed all double excitations greater than 0.037068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.8396 %
|
||
|
||
Double Excitation Contribution (+/-): 2.8892 % / 67.2712 %
|
||
|
||
||T1||/||T2|| : 0.6522
|
||
|
||
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 | 82 | | 0.270293 |
|
||
| 1 6 | 2 1 | 83 | | 0.203749 |
|
||
| 5 2 | 1 1 | 31 | | 0.407235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.769015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9337
|
||
|
||
|
||
Printed all single excitations greater than 0.109251
|
||
|
||
|
||
Printed all double excitations greater than 0.167524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7323 % / 3.1958 %
|
||
|
||
||T1||/||T2|| : 4.9455
|
||
|
||
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 | 82 | | 0.961868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.112458 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | -0.043934 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.071833 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.053982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.196033
|
||
|
||
|
||
Printed all double excitations greater than 0.039639
|
||
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= 0.661888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287483 7.822805
|
||
2 0.649936 17.685670
|
||
3 0.661933 18.012126
|
||
|
||
Converged root to diff. -0.000046 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.701346035548227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6220 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1918 % / 3.1861 %
|
||
|
||
||T1||/||T2|| : 5.3482
|
||
|
||
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 | 31 | | 0.960610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.146053 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.043788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.196593
|
||
|
||
|
||
Printed all double excitations greater than 0.036758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.0037 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7299 % / 63.2664 %
|
||
|
||
||T1||/||T2|| : 0.7178
|
||
|
||
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 | 82 | | 0.350235 |
|
||
| 1 6 | 2 1 | 83 | | 0.210831 |
|
||
| 5 2 | 1 1 | 31 | | 0.393723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.745376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9369
|
||
|
||
|
||
Printed all single excitations greater than 0.116625
|
||
|
||
|
||
Printed all double excitations greater than 0.162476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7042 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7758 % / 4.5200 %
|
||
|
||
||T1||/||T2|| : 4.2288
|
||
|
||
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 | 82 | | 0.953871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.155672 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | -0.052008 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.070966 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.052808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.194632
|
||
|
||
|
||
Printed all double excitations greater than 0.046025
|
||
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= 0.649936
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287517 7.823744
|
||
2 0.650270 17.694739
|
||
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= 0.650270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287517 7.823739
|
||
2 0.650262 17.694525
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.713017651112892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6265 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1918 % / 3.1817 %
|
||
|
||
||T1||/||T2|| : 5.3519
|
||
|
||
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 | 31 | | 0.960636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.145919 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.043772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.196598
|
||
|
||
|
||
Printed all double excitations greater than 0.036734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.5358 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7107 % / 62.7535 %
|
||
|
||
||T1||/||T2|| : 0.7263
|
||
|
||
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 | 82 | | 0.359274 |
|
||
| 1 6 | 2 1 | 83 | | 0.211403 |
|
||
| 5 2 | 1 1 | 31 | | 0.392040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.742310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
|
||
Printed all single excitations greater than 0.117534
|
||
|
||
|
||
Printed all double excitations greater than 0.161820
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.287517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288483 7.850031
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.288483
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288484 7.850040
|
||
|
||
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 -199.074795832633868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7516 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1908 % / 3.0575 %
|
||
|
||
||T1||/||T2|| : 5.4575
|
||
|
||
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 | 31 | | 0.961387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.142231 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.043220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.196725
|
||
|
||
|
||
Printed all double excitations greater than 0.036046
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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= 0.850667
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3088317242 8.4037387037
|
||
2 0.6757811689 18.3889410283
|
||
3 0.7219333288 19.6448051842
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.054447766024197
|
||
@@ 7 2 -198.687498321352251
|
||
@@ 7 3 -198.641346161424053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.2320 %
|
||
|
||
Double Excitation Contribution : 17.7680 %
|
||
|
||
||T1||/||T2|| : 2.1513
|
||
|
||
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 | 39 | | 0.888994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.360604 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.093202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.181364
|
||
|
||
Printed all double excitations greater than 0.084304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0384 %
|
||
|
||
Double Excitation Contribution : 6.9616 %
|
||
|
||
||T1||/||T2|| : 3.6557
|
||
|
||
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 | 90 | | 0.951152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.056922 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.142708 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.057103 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.061875 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.059997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.192913
|
||
|
||
Printed all double excitations greater than 0.052770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.8021 %
|
||
|
||
Double Excitation Contribution : 87.1979 %
|
||
|
||
||T1||/||T2|| : 0.3832
|
||
|
||
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 | 91 | | 0.124156 |
|
||
| 5 3 | 1 1 | 39 | | 0.320356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.869750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9352
|
||
|
||
Printed all single excitations greater than 0.071560
|
||
|
||
Printed all double excitations greater than 0.186760
|
||
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= 0.721933
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309377 8.418576
|
||
2 0.675634 18.384940
|
||
3 0.725730 19.748115
|
||
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= 0.725730
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309362 8.418177
|
||
2 0.675637 18.385014
|
||
3 0.725622 19.745170
|
||
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= 0.725622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309363 8.418189
|
||
2 0.675637 18.385007
|
||
3 0.725625 19.745254
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.637654729458063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.4698 %
|
||
|
||
Double Excitation Contribution : 17.5302 %
|
||
|
||
||T1||/||T2|| : 2.1690
|
||
|
||
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 | 39 | | 0.890324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.357673 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.092818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.181626
|
||
|
||
Printed all double excitations greater than 0.083738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1310 %
|
||
|
||
Double Excitation Contribution : 6.8690 %
|
||
|
||
||T1||/||T2|| : 3.6821
|
||
|
||
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 | 90 | | 0.951594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.056673 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.141464 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.056568 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.061366 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.059345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.193009
|
||
|
||
Printed all double excitations greater than 0.052418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.8027 %
|
||
|
||
Double Excitation Contribution : 87.1973 %
|
||
|
||
||T1||/||T2|| : 0.3832
|
||
|
||
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 | 91 | | 0.127663 |
|
||
| 5 3 | 1 1 | 39 | | 0.318684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.869491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9348
|
||
|
||
Printed all single excitations greater than 0.071562
|
||
|
||
Printed all double excitations greater than 0.186759
|
||
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= 0.675637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309567 8.423735
|
||
2 0.675589 18.383719
|
||
|
||
Converged root to diff. 0.000047 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.687690240044731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.5584 %
|
||
|
||
Double Excitation Contribution : 17.4416 %
|
||
|
||
||T1||/||T2|| : 2.1756
|
||
|
||
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 | 39 | | 0.890819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.356567 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.092680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.181723
|
||
|
||
Printed all double excitations greater than 0.083526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1651 %
|
||
|
||
Double Excitation Contribution : 6.8349 %
|
||
|
||
||T1||/||T2|| : 3.6920
|
||
|
||
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 | 90 | | 0.951761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.056581 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.141007 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.056370 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.061176 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.059104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.193044
|
||
|
||
Printed all double excitations greater than 0.052287
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.309567
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310957 8.461571
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.310957
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310952 8.461445
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -199.052327107145061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.1367 %
|
||
|
||
Double Excitation Contribution : 16.8633 %
|
||
|
||
||T1||/||T2|| : 2.2204
|
||
|
||
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 | 39 | | 0.894040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.349323 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.091692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.182359
|
||
|
||
Printed all double excitations greater than 0.082130
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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= 0.800489
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2870814200 7.8118828204
|
||
2 0.6458153365 17.5735292512
|
||
3 0.6618878172 18.0108836986
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.076198070186166
|
||
@@ 7 2 -198.717464153696795
|
||
@@ 7 3 -198.701391673002121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5648 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1924 % / 3.2428 %
|
||
|
||
||T1||/||T2|| : 5.3019
|
||
|
||
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 | 39 | | 0.960266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.147715 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.044035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.196535
|
||
|
||
|
||
Printed all double excitations greater than 0.037068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.8396 %
|
||
|
||
Double Excitation Contribution (+/-): 2.8892 % / 67.2712 %
|
||
|
||
||T1||/||T2|| : 0.6522
|
||
|
||
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 | 90 | | 0.270293 |
|
||
| 1 7 | 2 1 | 91 | | 0.203749 |
|
||
| 5 3 | 1 1 | 39 | | 0.407235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.769015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9337
|
||
|
||
|
||
Printed all single excitations greater than 0.109251
|
||
|
||
|
||
Printed all double excitations greater than 0.167524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7323 % / 3.1958 %
|
||
|
||
||T1||/||T2|| : 4.9455
|
||
|
||
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 | 90 | | 0.961868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.112458 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | -0.043934 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.071833 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.053982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.196033
|
||
|
||
|
||
Printed all double excitations greater than 0.039639
|
||
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= 0.661888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287483 7.822805
|
||
2 0.649936 17.685670
|
||
3 0.661933 18.012126
|
||
|
||
Converged root to diff. -0.000046 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.701346035548227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6220 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1918 % / 3.1861 %
|
||
|
||
||T1||/||T2|| : 5.3482
|
||
|
||
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 | 39 | | 0.960610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.146053 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.043788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.196593
|
||
|
||
|
||
Printed all double excitations greater than 0.036758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.0037 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7299 % / 63.2664 %
|
||
|
||
||T1||/||T2|| : 0.7178
|
||
|
||
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 | 90 | | 0.350235 |
|
||
| 1 7 | 2 1 | 91 | | 0.210831 |
|
||
| 5 3 | 1 1 | 39 | | 0.393723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.745376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9369
|
||
|
||
|
||
Printed all single excitations greater than 0.116625
|
||
|
||
|
||
Printed all double excitations greater than 0.162476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7042 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7758 % / 4.5200 %
|
||
|
||
||T1||/||T2|| : 4.2288
|
||
|
||
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 | 90 | | 0.953871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.155672 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | -0.052008 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.070966 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.052808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.194632
|
||
|
||
|
||
Printed all double excitations greater than 0.046025
|
||
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= 0.649936
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287517 7.823744
|
||
2 0.650270 17.694739
|
||
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= 0.650270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287517 7.823739
|
||
2 0.650262 17.694525
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.713017651112892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6265 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1918 % / 3.1817 %
|
||
|
||
||T1||/||T2|| : 5.3519
|
||
|
||
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 | 39 | | 0.960636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.145919 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.043772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.196598
|
||
|
||
|
||
Printed all double excitations greater than 0.036734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.5358 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7107 % / 62.7535 %
|
||
|
||
||T1||/||T2|| : 0.7263
|
||
|
||
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 | 90 | | 0.359274 |
|
||
| 1 7 | 2 1 | 91 | | 0.211403 |
|
||
| 5 3 | 1 1 | 39 | | 0.392040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.742310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
|
||
Printed all single excitations greater than 0.117534
|
||
|
||
|
||
Printed all double excitations greater than 0.161820
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.287517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288483 7.850031
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.288483
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288484 7.850040
|
||
|
||
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 -199.074795832633868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7516 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1908 % / 3.0575 %
|
||
|
||
||T1||/||T2|| : 5.4575
|
||
|
||
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 | 39 | | 0.961387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.142231 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.043220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.196725
|
||
|
||
|
||
Printed all double excitations greater than 0.036046
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
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= 0.783823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4543163008 12.3625754132
|
||
2 0.7753234781 21.0976250495
|
||
3 0.7834983609 21.3200749251
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.908963189460650
|
||
@@ 8 2 -198.587956012135749
|
||
@@ 8 3 -198.579781129379256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1327 %
|
||
|
||
Double Excitation Contribution : 99.8673 %
|
||
|
||
||T1||/||T2|| : 0.0365
|
||
|
||
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 | 70 | | -0.022009 |
|
||
| 3 6 | 1 1 | 55 | | 0.022009 |
|
||
| 6 3 | 1 1 | 32 | | -0.010087 |
|
||
| 7 2 | 1 1 | 17 | | 0.010087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.683599 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.683599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.007287
|
||
|
||
Printed all double excitations greater than 0.199867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.1983 %
|
||
|
||
Double Excitation Contribution : 32.8017 %
|
||
|
||
||T1||/||T2|| : 1.4313
|
||
|
||
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 | 70 | | 0.574544 |
|
||
| 3 6 | 1 1 | 55 | | 0.574544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.357532 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.357532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.163949
|
||
|
||
Printed all double excitations greater than 0.114546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6920 %
|
||
|
||
Double Excitation Contribution : 6.3080 %
|
||
|
||
||T1||/||T2|| : 3.8539
|
||
|
||
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 | 70 | | 0.679383 |
|
||
| 3 6 | 1 1 | 55 | | -0.679383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.103216 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.103216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.193589
|
||
|
||
Printed all double excitations greater than 0.050232
|
||
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= 0.783498
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454325 12.362799
|
||
2 0.775329 21.097773
|
||
3 0.783498 21.320054
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.579781915109635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1327 %
|
||
|
||
Double Excitation Contribution : 99.8673 %
|
||
|
||
||T1||/||T2|| : 0.0365
|
||
|
||
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 | 70 | | -0.022010 |
|
||
| 3 6 | 1 1 | 55 | | 0.022010 |
|
||
| 6 3 | 1 1 | 32 | | -0.010087 |
|
||
| 7 2 | 1 1 | 17 | | 0.010087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.683599 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.683599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.007287
|
||
|
||
Printed all double excitations greater than 0.199867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.1983 %
|
||
|
||
Double Excitation Contribution : 32.8017 %
|
||
|
||
||T1||/||T2|| : 1.4313
|
||
|
||
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 | 70 | | 0.574544 |
|
||
| 3 6 | 1 1 | 55 | | 0.574544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.357532 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.357532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.163949
|
||
|
||
Printed all double excitations greater than 0.114546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6920 %
|
||
|
||
Double Excitation Contribution : 6.3080 %
|
||
|
||
||T1||/||T2|| : 3.8539
|
||
|
||
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 | 70 | | 0.679383 |
|
||
| 3 6 | 1 1 | 55 | | -0.679383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.103216 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.103216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.193589
|
||
|
||
Printed all double excitations greater than 0.050232
|
||
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= 0.775329
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454531 12.368420
|
||
2 0.775502 21.102491
|
||
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= 0.775502
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454527 12.368301
|
||
2 0.775500 21.102416
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.587779934503118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1329 %
|
||
|
||
Double Excitation Contribution : 99.8671 %
|
||
|
||
||T1||/||T2|| : 0.0365
|
||
|
||
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 | 70 | | -0.022024 |
|
||
| 3 6 | 1 1 | 55 | | 0.022024 |
|
||
| 6 3 | 1 1 | 32 | | -0.010096 |
|
||
| 7 2 | 1 1 | 17 | | 0.010096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.683596 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.683596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.007291
|
||
|
||
Printed all double excitations greater than 0.199867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.4235 %
|
||
|
||
Double Excitation Contribution : 31.5765 %
|
||
|
||
||T1||/||T2|| : 1.4720
|
||
|
||
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 | 70 | | 0.579796 |
|
||
| 3 6 | 1 1 | 55 | | 0.579796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.349031 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.349031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.165437
|
||
|
||
Printed all double excitations greater than 0.112386
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.454527
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.462155 12.575873
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.462155
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.461984 12.571221
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.461984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.461988 12.571325
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.901291767659075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1424 %
|
||
|
||
Double Excitation Contribution : 99.8576 %
|
||
|
||
||T1||/||T2|| : 0.0378
|
||
|
||
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 | 70 | | -0.022957 |
|
||
| 3 6 | 1 1 | 55 | | 0.022957 |
|
||
| 6 3 | 1 1 | 32 | | -0.010307 |
|
||
| 7 2 | 1 1 | 17 | | 0.010307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.683379 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.683379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.007546
|
||
|
||
Printed all double excitations greater than 0.199858
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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= 0.782603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4575895098 12.4516439613
|
||
2 0.6977328228 18.9862759166
|
||
3 0.7670140216 20.8715132352
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.905689980445175
|
||
@@ 8 2 -198.665546667449803
|
||
@@ 8 3 -198.596265468669856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5611 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1242 % / 99.3147 %
|
||
|
||
||T1||/||T2|| : 0.0751
|
||
|
||
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 | 70 | | -0.045875 |
|
||
| 3 6 | 1 1 | 55 | | -0.045875 |
|
||
| 6 3 | 1 1 | 32 | | -0.019641 |
|
||
| 7 2 | 1 1 | 17 | | -0.019641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.681781 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.681781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.014981
|
||
|
||
|
||
Printed all double excitations greater than 0.199438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.5671 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1597 % / 95.2732 %
|
||
|
||
||T1||/||T2|| : 0.2188
|
||
|
||
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 | 70 | | 0.142915 |
|
||
| 3 6 | 1 1 | 55 | | -0.142915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.663975 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.663975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
|
||
Printed all single excitations greater than 0.042741
|
||
|
||
|
||
Printed all double excitations greater than 0.195380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5938 % / 1.5456 %
|
||
|
||
||T1||/||T2|| : 6.7634
|
||
|
||
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 | 70 | | 0.690671 |
|
||
| 3 6 | 1 1 | 55 | | 0.690671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.051966 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.051966 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.039199 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.039199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.197849
|
||
|
||
|
||
Printed all double excitations greater than 0.029253
|
||
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= 0.767014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.457981 12.462284
|
||
2 0.698811 19.015609
|
||
3 0.766997 20.871039
|
||
|
||
Converged root to diff. 0.000017 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.596282883095171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5632 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1241 % / 99.3127 %
|
||
|
||
||T1||/||T2|| : 0.0753
|
||
|
||
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 | 70 | | -0.045978 |
|
||
| 3 6 | 1 1 | 55 | | -0.045978 |
|
||
| 6 3 | 1 1 | 32 | | -0.019658 |
|
||
| 7 2 | 1 1 | 17 | | -0.019658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.681769 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.681769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.015009
|
||
|
||
|
||
Printed all double excitations greater than 0.199436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.7001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1597 % / 95.1403 %
|
||
|
||
||T1||/||T2|| : 0.2221
|
||
|
||
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 | 70 | | 0.145105 |
|
||
| 3 6 | 1 1 | 55 | | -0.145105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.663402 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.663402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
|
||
Printed all single excitations greater than 0.043359
|
||
|
||
|
||
Printed all double excitations greater than 0.195243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5930 % / 1.5437 %
|
||
|
||
||T1||/||T2|| : 6.7677
|
||
|
||
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 | 70 | | 0.690686 |
|
||
| 3 6 | 1 1 | 55 | | 0.690686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.051931 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.051931 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.039170 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.039170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.197852
|
||
|
||
|
||
Printed all double excitations greater than 0.029235
|
||
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= 0.698811
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.459663 12.508067
|
||
2 0.703395 19.140350
|
||
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= 0.703395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.459552 12.505058
|
||
2 0.703095 19.132182
|
||
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= 0.703095
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.459560 12.505255
|
||
2 0.703113 19.132691
|
||
|
||
Converged root to diff. -0.000019 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.660166009326531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1239 % / 99.3043 %
|
||
|
||
||T1||/||T2|| : 0.0758
|
||
|
||
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 | 70 | | -0.046397 |
|
||
| 3 6 | 1 1 | 55 | | -0.046397 |
|
||
| 6 3 | 1 1 | 32 | | -0.019763 |
|
||
| 7 2 | 1 1 | 17 | | -0.019763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.681691 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.681691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.015124
|
||
|
||
|
||
Printed all double excitations greater than 0.199427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.2910 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1619 % / 94.5471 %
|
||
|
||
||T1||/||T2|| : 0.2364
|
||
|
||
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 | 70 | | 0.154491 |
|
||
| 3 6 | 1 1 | 55 | | -0.154491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.660898 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.660898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
|
||
Printed all single excitations greater than 0.046004
|
||
|
||
|
||
Printed all double excitations greater than 0.194637
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.459560
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465233 12.659626
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.465233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465107 12.656192
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.465107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465109 12.656268
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.898170195728142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1232 % / 99.2750 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.047839 |
|
||
| 3 6 | 1 1 | 55 | | -0.047839 |
|
||
| 6 3 | 1 1 | 32 | | -0.020033 |
|
||
| 7 2 | 1 1 | 17 | | -0.020033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.681464 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.681464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.015515
|
||
|
||
|
||
Printed all double excitations greater than 0.199397
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.7726845945
|
||
Total MP2 energy: -199.3426233492
|
||
Total CC2 energy: -199.3503874016
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8909965 | 24.24525 | 195551.125 | 96.08 |
|
||
| ^1Ag | 2 | 0.8951857 | 24.35924 | 196470.541 | 95.17 |
|
||
| ^1Ag | 3 | 0.9049253 | 24.62427 | 198608.135 | 93.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8307351 | 22.60545 | 182325.287 | 98.89 |
|
||
| ^3Ag | 2 | 0.8688765 | 23.64333 | 190696.349 | 98.70 |
|
||
| ^3Ag | 3 | 0.8762101 | 23.84289 | 192305.893 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1951644 | 5.31069 | 42833.633 | 95.80 |
|
||
| ^1B3u | 2 | 0.7387604 | 20.10269 | 162139.155 | 94.21 |
|
||
| ^1B3u | 3 | 0.8044772 | 21.89094 | 176562.336 | 92.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1475906 | 4.01614 | 32392.386 | 98.80 |
|
||
| ^3B3u | 2 | 0.7240054 | 19.70119 | 158900.823 | 98.10 |
|
||
| ^3B3u | 3 | 0.7878072 | 21.43732 | 172903.696 | 96.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1951644 | 5.31069 | 42833.633 | 95.80 |
|
||
| ^1B2u | 2 | 0.7387604 | 20.10269 | 162139.155 | 94.21 |
|
||
| ^1B2u | 3 | 0.8044772 | 21.89094 | 176562.336 | 92.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1475906 | 4.01614 | 32392.386 | 98.80 |
|
||
| ^3B2u | 2 | 0.7240054 | 19.70119 | 158900.823 | 98.10 |
|
||
| ^3B2u | 3 | 0.7878072 | 21.43732 | 172903.696 | 96.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8909724 | 24.24459 | 195545.837 | 96.00 |
|
||
| ^1B1g | 2 | 0.8909963 | 24.24524 | 195551.076 | 95.71 |
|
||
| ^1B1g | 3 | 0.9072089 | 24.68641 | 199109.340 | 91.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8688763 | 23.64333 | 190696.309 | 98.70 |
|
||
| ^3B1g | 2 | 0.8913244 | 24.25417 | 195623.088 | 98.48 |
|
||
| ^3B1g | 3 | 0.9060767 | 24.65560 | 198860.842 | 96.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5687263 | 15.47583 | 124821.000 | 96.60 |
|
||
| ^1B1u | 2 | 0.7671209 | 20.87442 | 168363.564 | 94.73 |
|
||
| ^1B1u | 3 | 0.8293057 | 22.56656 | 182011.554 | 93.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3054810 | 8.31256 | 67045.324 | 99.49 |
|
||
| ^3B1u | 2 | 0.7329096 | 19.94348 | 160855.058 | 98.31 |
|
||
| ^3B1u | 3 | 0.7542497 | 20.52418 | 165538.679 | 98.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3379886 | 9.19714 | 74179.917 | 94.35 |
|
||
| ^1B2g | 2 | 0.6605381 | 17.97416 | 144971.350 | 94.52 |
|
||
| ^1B2g | 3 | 0.8506988 | 23.14869 | 186706.809 | 95.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3014111 | 8.20181 | 66152.095 | 98.58 |
|
||
| ^3B2g | 2 | 0.6479403 | 17.63135 | 142206.449 | 97.99 |
|
||
| ^3B2g | 3 | 0.8443476 | 22.97587 | 185312.876 | 98.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3379886 | 9.19714 | 74179.917 | 94.35 |
|
||
| ^1B3g | 2 | 0.6605381 | 17.97416 | 144971.350 | 94.52 |
|
||
| ^1B3g | 3 | 0.8506988 | 23.14869 | 186706.809 | 95.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3014111 | 8.20181 | 66152.095 | 98.58 |
|
||
| ^3B3g | 2 | 0.6479403 | 17.63135 | 142206.449 | 97.99 |
|
||
| ^3B3g | 3 | 0.8443476 | 22.97587 | 185312.876 | 98.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7671209 | 20.87442 | 168363.583 | 94.73 |
|
||
| ^1Au | 2 | 0.7688946 | 20.92269 | 168752.851 | 94.89 |
|
||
| ^1Au | 3 | 1.0303971 | 28.03853 | 226146.022 | 92.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7542539 | 20.52429 | 165539.604 | 98.08 |
|
||
| ^3Au | 2 | 0.7691016 | 20.92832 | 168798.290 | 97.91 |
|
||
| ^3Au | 3 | 1.0226791 | 27.82851 | 224452.113 | 97.06 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.4593909077
|
||
2 ^1Ag -198.4552017433
|
||
3 ^1Ag -198.4454621443
|
||
1 ^3Ag -198.5196522629
|
||
2 ^3Ag -198.4815108981
|
||
3 ^3Ag -198.4741772733
|
||
1 ^1B3u -199.1552230079
|
||
2 ^1B3u -198.6116270485
|
||
3 ^1B3u -198.5459101980
|
||
1 ^3B3u -199.2027968298
|
||
2 ^3B3u -198.6263819727
|
||
3 ^3B3u -198.5625801908
|
||
1 ^1B2u -199.1552230079
|
||
2 ^1B2u -198.6116270485
|
||
3 ^1B2u -198.5459101980
|
||
1 ^3B2u -199.2027968298
|
||
2 ^3B2u -198.6263819727
|
||
3 ^3B2u -198.5625801908
|
||
1 ^1B1g -198.4594150033
|
||
2 ^1B1g -198.4593911323
|
||
3 ^1B1g -198.4431784894
|
||
1 ^3B1g -198.4815110798
|
||
2 ^3B1g -198.4590630196
|
||
3 ^3B1g -198.4443107281
|
||
1 ^1B1u -198.7816610730
|
||
2 ^1B1u -198.5832665507
|
||
3 ^1B1u -198.5210817356
|
||
1 ^3B1u -199.0449064238
|
||
2 ^3B1u -198.6174778243
|
||
3 ^3B1u -198.5961376758
|
||
1 ^1B2g -199.0123988261
|
||
2 ^1B2g -198.6898493240
|
||
3 ^1B2g -198.4996885779
|
||
1 ^3B2g -199.0489762767
|
||
2 ^3B2g -198.7024471369
|
||
3 ^3B2g -198.5060398028
|
||
1 ^1B3g -199.0123988261
|
||
2 ^1B3g -198.6898493240
|
||
3 ^1B3g -198.4996885779
|
||
1 ^3B3g -199.0489762767
|
||
2 ^3B3g -198.7024471369
|
||
3 ^3B3g -198.5060398028
|
||
1 ^1Au -198.5832664683
|
||
2 ^1Au -198.5814928291
|
||
3 ^1Au -198.3199903006
|
||
1 ^3Au -198.5961334616
|
||
2 ^3Au -198.5812857960
|
||
3 ^3Au -198.3277083186
|
||
|
||
|
||
Total SCF energy: -198.7726845945
|
||
Total RSTAR energy: -199.3503874016
|
||
Total CCSD energy: -199.3423850797
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5622695 | 15.30013 | 123403.894 | 0.36 |
|
||
| ^1Ag | 2 | 0.5696725 | 15.50158 | 125028.669 | 0.84 |
|
||
| ^1Ag | 3 | 0.8915384 | 24.25999 | 195670.061 | 92.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8296992 | 22.57726 | 182097.926 | 98.83 |
|
||
| ^3Ag | 2 | 0.8712659 | 23.70835 | 191220.756 | 98.74 |
|
||
| ^3Ag | 3 | 0.8718277 | 23.72364 | 191344.050 | 98.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1917563 | 5.21795 | 42085.646 | 94.16 |
|
||
| ^1B3u | 2 | 0.7545693 | 20.53287 | 165608.813 | 94.95 |
|
||
| ^1B3u | 3 | 0.8270595 | 22.50543 | 181518.570 | 92.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1441298 | 3.92197 | 31632.845 | 98.60 |
|
||
| ^3B3u | 2 | 0.7341872 | 19.97825 | 161135.469 | 98.44 |
|
||
| ^3B3u | 3 | 0.8117806 | 22.08967 | 178165.251 | 97.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1917563 | 5.21795 | 42085.646 | 94.16 |
|
||
| ^1B2u | 2 | 0.7545693 | 20.53287 | 165608.813 | 94.95 |
|
||
| ^1B2u | 3 | 0.8270595 | 22.50543 | 181518.570 | 92.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1441298 | 3.92197 | 31632.845 | 98.60 |
|
||
| ^3B2u | 2 | 0.7341872 | 19.97825 | 161135.469 | 98.44 |
|
||
| ^3B2u | 3 | 0.8117806 | 22.08967 | 178165.251 | 97.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.5622695 | 15.30013 | 123403.883 | 0.19 |
|
||
| ^1B1g | 2 | 0.8953058 | 24.36251 | 196496.907 | 95.41 |
|
||
| ^1B1g | 3 | 0.8958935 | 24.37850 | 196625.893 | 95.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.5484047 | 14.92285 | 120360.921 | 0.70 |
|
||
| ^3B1g | 2 | 0.8712638 | 23.70829 | 191220.306 | 98.74 |
|
||
| ^3B1g | 3 | 0.8945516 | 24.34199 | 196331.391 | 98.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5666396 | 15.41905 | 124363.013 | 95.37 |
|
||
| ^1B1u | 2 | 0.7810488 | 21.25342 | 171420.405 | 95.20 |
|
||
| ^1B1u | 3 | 0.8540408 | 23.23963 | 187440.298 | 94.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2911354 | 7.92220 | 63896.824 | 99.42 |
|
||
| ^3B1u | 2 | 0.6124154 | 16.66467 | 134409.645 | 3.02 |
|
||
| ^3B1u | 3 | 0.7420741 | 20.19286 | 162866.429 | 98.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3228579 | 8.78541 | 70859.109 | 89.32 |
|
||
| ^1B2g | 2 | 0.6766203 | 18.41177 | 148500.988 | 95.02 |
|
||
| ^1B2g | 3 | 0.8506671 | 23.14783 | 186699.841 | 68.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2944355 | 8.01200 | 64621.114 | 97.94 |
|
||
| ^3B2g | 2 | 0.6612006 | 17.99218 | 145116.766 | 98.37 |
|
||
| ^3B2g | 3 | 0.8004888 | 21.78241 | 175686.987 | 43.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3228579 | 8.78541 | 70859.109 | 89.32 |
|
||
| ^1B3g | 2 | 0.6766203 | 18.41177 | 148500.988 | 95.02 |
|
||
| ^1B3g | 3 | 0.8506671 | 23.14783 | 186699.841 | 68.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2944355 | 8.01200 | 64621.114 | 97.94 |
|
||
| ^3B3g | 2 | 0.6612006 | 17.99218 | 145116.766 | 98.37 |
|
||
| ^3B3g | 3 | 0.8004888 | 21.78241 | 175686.987 | 43.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6073602 | 16.52711 | 133300.163 | 0.49 |
|
||
| ^1Au | 2 | 0.7810475 | 21.25338 | 171420.111 | 95.20 |
|
||
| ^1Au | 3 | 0.7838232 | 21.32891 | 172029.297 | 95.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6102049 | 16.60452 | 133924.493 | 2.20 |
|
||
| ^3Au | 2 | 0.7669229 | 20.86903 | 168320.124 | 98.39 |
|
||
| ^3Au | 3 | 0.7826031 | 21.29571 | 171761.517 | 98.33 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.7801155628
|
||
2 ^1Ag -198.7727125433
|
||
3 ^1Ag -198.4508466742
|
||
1 ^3Ag -198.5126858704
|
||
2 ^3Ag -198.4711191981
|
||
3 ^3Ag -198.4705574290
|
||
1 ^1B3u -199.1506287662
|
||
2 ^1B3u -198.5878157977
|
||
3 ^1B3u -198.5153256109
|
||
1 ^3B3u -199.1982552309
|
||
2 ^3B3u -198.6081978567
|
||
3 ^3B3u -198.5306044572
|
||
1 ^1B2u -199.1506287662
|
||
2 ^1B2u -198.5878157977
|
||
3 ^1B2u -198.5153256109
|
||
1 ^3B2u -199.1982552309
|
||
2 ^3B2u -198.6081978567
|
||
3 ^3B2u -198.5306044572
|
||
1 ^1B1g -198.7801156116
|
||
2 ^1B1g -198.4470792851
|
||
3 ^1B1g -198.4464915848
|
||
1 ^3B1g -198.7939803688
|
||
2 ^3B1g -198.4711212526
|
||
3 ^3B1g -198.4478334342
|
||
1 ^1B1u -198.7757454930
|
||
2 ^1B1u -198.5613362374
|
||
3 ^1B1u -198.4883442333
|
||
1 ^3B1u -199.0512497272
|
||
2 ^3B1u -198.7299696698
|
||
3 ^3B1u -198.6003110195
|
||
1 ^1B2g -199.0195272213
|
||
2 ^1B2g -198.6657647854
|
||
3 ^1B2g -198.4917180042
|
||
1 ^3B2g -199.0479496187
|
||
2 ^3B2g -198.6811844386
|
||
3 ^3B2g -198.5418962611
|
||
1 ^1B3g -199.0195272213
|
||
2 ^1B3g -198.6657647854
|
||
3 ^1B3g -198.4917180042
|
||
1 ^3B3g -199.0479496187
|
||
2 ^3B3g -198.6811844386
|
||
3 ^3B3g -198.5418962611
|
||
1 ^1Au -198.7350248435
|
||
2 ^1Au -198.5613375760
|
||
3 ^1Au -198.5585619213
|
||
1 ^3Au -198.7321801855
|
||
2 ^3Au -198.5754621582
|
||
3 ^3Au -198.5597820192
|
||
|
||
|
||
Total SCF energy: -198.7726845945
|
||
Total RSTAR energy: -199.3423850797
|
||
Total CC3 energy: -199.3632794902
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.4059872 | 11.04747 | 89103.892 | 0.16 |
|
||
| ^1Ag | 2 | 0.4189494 | 11.40019 | 91948.754 | 0.44 |
|
||
| ^1Ag | 3 | 0.8217469 | 22.36087 | 180352.601 | 37.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8303517 | 22.59502 | 182241.131 | 98.32 |
|
||
| ^3Ag | 2 | 0.8677109 | 23.61161 | 190440.518 | 97.86 |
|
||
| ^3Ag | 3 | 0.8713149 | 23.70969 | 191231.522 | 98.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1891688 | 5.14754 | 41517.747 | 92.32 |
|
||
| ^1B3u | 2 | 0.7520396 | 20.46404 | 165053.605 | 92.68 |
|
||
| ^1B3u | 3 | 0.8194341 | 22.29794 | 179844.996 | 87.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1436541 | 3.90903 | 31528.432 | 98.22 |
|
||
| ^3B3u | 2 | 0.7320382 | 19.91977 | 160663.819 | 97.65 |
|
||
| ^3B3u | 3 | 0.7908433 | 21.51994 | 173570.045 | 16.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1891688 | 5.14754 | 41517.747 | 92.32 |
|
||
| ^1B2u | 2 | 0.7520396 | 20.46404 | 165053.605 | 92.68 |
|
||
| ^1B2u | 3 | 0.8194341 | 22.29794 | 179844.996 | 87.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1436541 | 3.90903 | 31528.432 | 98.22 |
|
||
| ^3B2u | 2 | 0.7320382 | 19.91977 | 160663.819 | 97.65 |
|
||
| ^3B2u | 3 | 0.7908433 | 21.51994 | 173570.045 | 16.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4059867 | 11.04746 | 89103.782 | 0.09 |
|
||
| ^1B1g | 2 | 0.8484544 | 23.08762 | 186214.219 | 5.02 |
|
||
| ^1B1g | 3 | 0.8960622 | 24.38309 | 196662.914 | 93.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3865343 | 10.51813 | 84834.472 | 0.31 |
|
||
| ^3B1g | 2 | 0.7815858 | 21.26803 | 171538.246 | 3.87 |
|
||
| ^3B1g | 3 | 0.8713142 | 23.70967 | 191231.361 | 98.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5578770 | 15.18061 | 122439.848 | 94.15 |
|
||
| ^1B1u | 2 | 0.7754998 | 21.10242 | 170202.536 | 68.45 |
|
||
| ^1B1u | 3 | 0.7927370 | 21.57147 | 173985.670 | 38.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2954381 | 8.03928 | 64841.157 | 99.35 |
|
||
| ^3B1u | 2 | 0.4678095 | 12.72974 | 102672.323 | 1.01 |
|
||
| ^3B1u | 3 | 0.7429073 | 20.21554 | 163049.303 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3109524 | 8.46144 | 68246.159 | 83.14 |
|
||
| ^1B2g | 2 | 0.6755893 | 18.38372 | 148274.700 | 93.17 |
|
||
| ^1B2g | 3 | 0.7256248 | 19.74525 | 159256.225 | 12.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2884837 | 7.85004 | 63314.844 | 96.75 |
|
||
| ^3B2g | 2 | 0.6502618 | 17.69452 | 142715.976 | 34.54 |
|
||
| ^3B2g | 3 | 0.6619335 | 18.01213 | 145277.600 | 94.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3109524 | 8.46144 | 68246.159 | 83.14 |
|
||
| ^1B3g | 2 | 0.6755893 | 18.38372 | 148274.700 | 93.17 |
|
||
| ^1B3g | 3 | 0.7256248 | 19.74525 | 159256.225 | 12.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2884837 | 7.85004 | 63314.844 | 96.75 |
|
||
| ^3B3g | 2 | 0.6502618 | 17.69452 | 142715.976 | 34.54 |
|
||
| ^3B3g | 3 | 0.6619335 | 18.01213 | 145277.600 | 94.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4619877 | 12.57133 | 101394.584 | 0.14 |
|
||
| ^1Au | 2 | 0.7754996 | 21.10242 | 170202.478 | 68.42 |
|
||
| ^1Au | 3 | 0.7834976 | 21.32005 | 171957.840 | 93.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4651093 | 12.65627 | 102079.690 | 0.60 |
|
||
| ^3Au | 2 | 0.7031135 | 19.13269 | 154315.571 | 5.29 |
|
||
| ^3Au | 3 | 0.7669966 | 20.87104 | 168336.296 | 97.86 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.9572922841
|
||
2 ^1Ag -198.9443301370
|
||
3 ^1Ag -198.5415325675
|
||
1 ^3Ag -198.5329277922
|
||
2 ^3Ag -198.4955686347
|
||
3 ^3Ag -198.4919645579
|
||
1 ^1B3u -199.1741107124
|
||
2 ^1B3u -198.6112399260
|
||
3 ^1B3u -198.5438453881
|
||
1 ^3B3u -199.2196253810
|
||
2 ^3B3u -198.6312412600
|
||
3 ^3B3u -198.5724361684
|
||
1 ^1B2u -199.1741107124
|
||
2 ^1B2u -198.6112399260
|
||
3 ^1B2u -198.5438453881
|
||
1 ^3B2u -199.2196253810
|
||
2 ^3B2u -198.6312412600
|
||
3 ^3B2u -198.5724361684
|
||
1 ^1B1g -198.9572927836
|
||
2 ^1B1g -198.5148250703
|
||
3 ^1B1g -198.4672173122
|
||
1 ^3B1g -198.9767451903
|
||
2 ^3B1g -198.5816937259
|
||
3 ^3B1g -198.4919652900
|
||
1 ^1B1u -198.8054024879
|
||
2 ^1B1u -198.5877796684
|
||
3 ^1B1u -198.5705424409
|
||
1 ^3B1u -199.0678414386
|
||
2 ^3B1u -198.8954699621
|
||
3 ^3B1u -198.6203721967
|
||
1 ^1B2g -199.0523271071
|
||
2 ^1B2g -198.6876902400
|
||
3 ^1B2g -198.6376547295
|
||
1 ^3B2g -199.0747958326
|
||
2 ^3B2g -198.7130176511
|
||
3 ^3B2g -198.7013460355
|
||
1 ^1B3g -199.0523271071
|
||
2 ^1B3g -198.6876902400
|
||
3 ^1B3g -198.6376547295
|
||
1 ^3B3g -199.0747958326
|
||
2 ^3B3g -198.7130176511
|
||
3 ^3B3g -198.7013460355
|
||
1 ^1Au -198.9012917677
|
||
2 ^1Au -198.5877799345
|
||
3 ^1Au -198.5797819151
|
||
1 ^3Au -198.8981701957
|
||
2 ^3Au -198.6601660093
|
||
3 ^3Au -198.5962828831
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 123174.406 30893.017
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 04:41:02 2020
|
||
Host name : nazare085.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 34 hours 12 minutes 58 seconds
|
||
Total wall time used in DALTON: 8 hours 34 minutes 54 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 04:41:02 2020
|
||
Host name : nazare085.cluster
|