16224 lines
666 KiB
Plaintext
16224 lines
666 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
|
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 08:26:03 2019
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Host name : nazare020.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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.CC2
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.CCSD
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||
.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.500
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||
|
||
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.25000000 Isotope 1
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|
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The following elements were found: X Y Z
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|
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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||
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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||
|
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* Group multiplication table
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||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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||
|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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||
B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
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* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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||
-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.322943 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.322943
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 12.253938 0.000000 1.000000 0.000000
|
||
IC 12.253938 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 41242.17 MHz ( 1.375691 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 19.600000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N pz 11 - 12
|
||
5 N pz 17 - 18
|
||
6 N dxx 19 + 20
|
||
7 N dyy 25 + 26
|
||
8 N dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 N px 7 + 8
|
||
10 N px 13 + 14
|
||
11 N dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 N py 9 + 10
|
||
13 N py 15 + 16
|
||
14 N dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 N dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 N s 1 - 2
|
||
17 N s 3 - 4
|
||
18 N s 5 - 6
|
||
19 N pz 11 + 12
|
||
20 N pz 17 + 18
|
||
21 N dxx 19 - 20
|
||
22 N dyy 25 - 26
|
||
23 N dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 N px 7 - 8
|
||
25 N px 13 - 14
|
||
26 N dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 N py 9 - 10
|
||
28 N py 15 - 16
|
||
29 N dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 N dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.04 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.678883 -1.278400 -0.515244
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.611212
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.611212
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.679149 -0.838869 -0.287055
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.406188
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.406188
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:26:03 2019
|
||
Host name : nazare020.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.641744213 2.02D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.015069
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.821419795 2.69D-01 -1.80D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.008526
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.826242663 6.53D-02 -4.82D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011197
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.826598875 1.29D-02 -3.56D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010626
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.826614005 1.69D-03 -1.51D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010705
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.826614271 1.55D-04 -2.67D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010691
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.826614273 2.22D-05 -2.26D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010692
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.826614273 1.78D-06 -5.47D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010691
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.826614273 1.86D-07 -3.13D-13 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.826614273492 1.86D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.75064527 -1.32102558 -0.60087073 0.84793140 0.90588973
|
||
1.83554902 2.48281012 3.77257333
|
||
|
||
2 B3u -0.52874709 0.91442687 1.72398424
|
||
|
||
3 B2u -0.52874709 0.91442687 1.72398424
|
||
|
||
4 B1g 1.83554902
|
||
|
||
5 B1u -15.74938532 -0.84173407 0.45622165 0.89170737 1.39067156
|
||
2.16776686 3.05905611 4.08106884
|
||
|
||
6 B2g 0.07249055 1.01448135 2.73966836
|
||
|
||
7 B3g 0.07249055 1.01448135 2.73966836
|
||
|
||
8 Au 2.16776686
|
||
|
||
E(LUMO) : 0.07249055 au (symmetry 6)
|
||
- E(HOMO) : -0.52874709 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.60123764 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.026 0.007
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.826614273492
|
||
@ Nuclear repulsion: 19.600000000000
|
||
@ Electronic energy: -128.426614273492
|
||
|
||
@ Final gradient norm: 0.000000186167
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:26:03 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7071 0.0013 -0.0083 0.4258 0.0085 0.0000 0.2000
|
||
2 N :s 0.0013 0.6654 0.2060 1.7793 -0.0726 0.0000 0.7279
|
||
3 N :s 0.0009 -0.1386 0.1683 -2.1946 0.3090 -0.0000 -0.7672
|
||
4 N :pz -0.0017 -0.2383 0.6742 0.0596 -0.8654 -0.0000 -0.5842
|
||
5 N :pz 0.0012 0.0670 -0.0720 0.0491 1.2359 0.0000 0.6591
|
||
6 N :dxx -0.0006 -0.0045 0.0023 0.0964 -0.0350 -0.3405 0.2710
|
||
7 N :dyy -0.0006 -0.0045 0.0023 0.0964 -0.0350 0.3405 0.2710
|
||
8 N :dzz -0.0005 0.0171 -0.0203 0.1607 0.0604 -0.0000 -0.3306
|
||
|
||
Orbital 8
|
||
1 N :s 0.2137
|
||
2 N :s 2.1993
|
||
3 N :s -0.3382
|
||
4 N :pz -0.0832
|
||
6 N :dxx -0.5481
|
||
7 N :dyy -0.5481
|
||
8 N :dzz -0.4980
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6108 -1.0319 0.2421
|
||
2 N :px 0.0172 1.1037 -0.1121
|
||
3 N :dxz -0.0402 0.0770 0.6166
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6108 -1.0319 0.2421
|
||
2 N :py 0.0172 1.1037 -0.1121
|
||
3 N :dyz -0.0402 0.0770 0.6166
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.6811
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7072 0.0085 0.0157 -0.0839 0.6417 -0.0000 -0.1951
|
||
2 N :s 0.0008 0.7134 -0.3970 -0.2867 2.5167 -0.0000 -0.5204
|
||
3 N :s -0.0005 0.0249 -1.4480 -0.1928 -5.8851 0.0000 2.9360
|
||
4 N :pz -0.0018 0.2509 0.4836 -1.0378 -0.3070 0.0000 -0.7621
|
||
5 N :pz 0.0016 -0.0369 1.2874 1.5311 2.2667 -0.0000 -1.2176
|
||
6 N :dxx -0.0005 0.0009 -0.0038 -0.0085 0.1297 -0.3682 -0.3198
|
||
7 N :dyy -0.0005 0.0009 -0.0038 -0.0085 0.1297 0.3682 -0.3198
|
||
8 N :dzz 0.0001 -0.0083 -0.0030 -0.1451 0.0982 -0.0000 0.6796
|
||
|
||
Orbital 8
|
||
1 N :s 0.0464
|
||
2 N :s 1.6241
|
||
3 N :s 1.6021
|
||
4 N :pz 0.3676
|
||
5 N :pz -0.8650
|
||
6 N :dxx -0.6073
|
||
7 N :dyy -0.6073
|
||
8 N :dzz -0.7015
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6567 -1.0562 -0.0390
|
||
2 N :px 0.2330 1.5244 -0.3296
|
||
3 N :dxz 0.0121 -0.0077 0.9104
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6567 -1.0562 -0.0390
|
||
2 N :py 0.2330 1.5244 -0.3296
|
||
3 N :dyz 0.0121 -0.0077 0.9104
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.7363
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:26:03 2019
|
||
Host name : nazare020.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.2247501013729050
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2240710923879590
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2367174048360710
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2391810718713998
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2392035681900495
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2392180100521557
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2392193223081023
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2392193299550343
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.239219329955
|
||
Final 2-norm of the CC vector function: 1.36395322D-05
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8266142735
|
||
|
||
Total MP2 energy: -109.2247501014
|
||
|
||
Total CC2 energy: -109.2392193300
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1995
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8149581330 22.1761388719
|
||
2 0.9908647515 26.9628014544
|
||
3 1.0093635122 27.4661783387
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.424261196961794
|
||
@@ 1 2 -108.248354578409405
|
||
@@ 1 3 -108.229855817728108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7669 %
|
||
|
||
Double Excitation Contribution : 9.2331 %
|
||
|
||
||T1||/||T2|| : 3.1354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.939049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 3 | 13 13 | 974 | 0.067150 |
|
||
| 5 5 1 1 | 2 1 3 3 | 14 13 | 987 | -0.062119 |
|
||
| 6 5 2 1 | 1 1 1 2 | 19 7 | 1061 | 0.070433 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.152788 |
|
||
| 7 5 3 1 | 1 1 1 2 | 22 7 | 1121 | 0.070431 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.152789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.190543
|
||
|
||
Printed all double excitations greater than 0.060772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.2929 %
|
||
|
||
Double Excitation Contribution : 20.7071 %
|
||
|
||
||T1||/||T2|| : 1.9568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.476066 |
|
||
| 1 1 | 2 3 | 12 | | -0.393881 |
|
||
| 2 2 | 1 1 | 16 | | 0.444329 |
|
||
| 3 3 | 1 1 | 18 | | 0.444326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.170856 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.292497 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.170857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.178093
|
||
|
||
Printed all double excitations greater than 0.091010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.9235 %
|
||
|
||
Double Excitation Contribution : 17.0765 %
|
||
|
||
||T1||/||T2|| : 2.2036
|
||
|
||
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 | 16 | | -0.641637 |
|
||
| 3 3 | 1 1 | 18 | | 0.641642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.244861 |
|
||
| 6 6 2 2 | 2 1 1 1 | 20 19 | 1092 | 0.116066 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.244863 |
|
||
| 7 7 3 3 | 2 1 1 1 | 23 22 | 1158 | -0.116067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.182125
|
||
|
||
Printed all double excitations greater than 0.082647
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3959
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7619598066 20.7339810491
|
||
2 0.9440049385 25.6876810779
|
||
3 1.0009412211 27.2369961377
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.477259523386195
|
||
@@ 1 2 -108.295214391444105
|
||
@@ 1 3 -108.238278108899607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2567 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8983 % / 1.8450 %
|
||
|
||
||T1||/||T2|| : 5.9542
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | -0.963779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1061 | -0.034937 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.054085 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.069583 |
|
||
| 7 5 3 1 | 1 1 1 2 | 22 7 | (-) 1121 | -0.034937 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.054085 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.069583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.197238
|
||
|
||
|
||
Printed all double excitations greater than 0.033126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5369 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5375 % / 0.9256 %
|
||
|
||
||T1||/||T2|| : 6.2928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.688287 |
|
||
| 1 1 | 2 3 | 12 | | -0.348508 |
|
||
| 2 2 | 1 1 | 16 | | -0.409767 |
|
||
| 3 3 | 1 1 | 18 | | -0.409767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1068 | 0.032213 |
|
||
| 7 5 3 1 | 1 2 1 3 | 22 14 | (+) 1128 | 0.032213 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.092058 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.039097 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.039097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.197522
|
||
|
||
|
||
Printed all double excitations greater than 0.031389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0931 %
|
||
|
||
Double Excitation Contribution (+/-): 2.8334 % / 1.0736 %
|
||
|
||
||T1||/||T2|| : 4.9594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.557699 |
|
||
| 1 1 | 2 3 | 12 | | 0.269789 |
|
||
| 2 2 | 1 1 | 16 | | -0.530180 |
|
||
| 3 3 | 1 1 | 18 | | -0.530180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1068 | -0.041208 |
|
||
| 7 5 3 1 | 1 2 1 3 | 22 14 | (-) 1128 | -0.041208 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.147450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.196054
|
||
|
||
|
||
Printed all double excitations greater than 0.039532
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no.961
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4900821738 13.3358143256
|
||
2 0.9996236774 27.2011439521
|
||
3 1.0507669594 28.5928234478
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.749137156158255
|
||
@@ 2 2 -108.239595652518844
|
||
@@ 2 3 -108.188452370537533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1364 %
|
||
|
||
Double Excitation Contribution : 11.8636 %
|
||
|
||
||T1||/||T2|| : 2.7256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.931225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.100242 |
|
||
| 6 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.072933 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.204833 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.165969 |
|
||
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.070291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.187762
|
||
|
||
Printed all double excitations greater than 0.068887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0451 %
|
||
|
||
Double Excitation Contribution : 10.9549 %
|
||
|
||
||T1||/||T2|| : 2.8510
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.930370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.156642 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.138235 |
|
||
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.110090 |
|
||
| 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.093634 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.090867 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.089437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.188727
|
||
|
||
Printed all double excitations greater than 0.066196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6074 %
|
||
|
||
Double Excitation Contribution : 4.3926 %
|
||
|
||
||T1||/||T2|| : 4.6653
|
||
|
||
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 | 7 | | 0.965684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | 0.048748 |
|
||
| 2 5 5 1 | 1 6 2 3 | 19 18 | 1079 | 0.080313 |
|
||
| 6 6 1 2 | 2 1 1 1 | 2 19 | 1082 | 0.075131 |
|
||
| 5 6 2 2 | 4 2 1 1 | 13 20 | 1113 | -0.054745 |
|
||
| 8 6 3 2 | 1 2 1 1 | 16 20 | 1116 | -0.046752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.195558
|
||
|
||
Printed all double excitations greater than 0.041917
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3979010348 10.8274379362
|
||
2 0.9759791164 26.5577427171
|
||
3 1.0157298695 27.6394157319
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.841318295130179
|
||
@@ 2 2 -108.263240213559143
|
||
@@ 2 3 -108.223489460476159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5787 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6201 % / 1.8011 %
|
||
|
||
||T1||/||T2|| : 6.3483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.980669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.035486 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.056360 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.056051 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.073922 |
|
||
| 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.032843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.197564
|
||
|
||
|
||
Printed all double excitations greater than 0.031121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9871 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1636 % / 2.8492 %
|
||
|
||
||T1||/||T2|| : 4.8908
|
||
|
||
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 | 7 | | 0.394936 |
|
||
| 2 1 | 1 3 | 5 | | -0.885009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.094401 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.073070 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.077059 |
|
||
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.045810 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | 0.041978 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | 0.041119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.195946
|
||
|
||
|
||
Printed all double excitations greater than 0.040064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4558 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4169 % / 1.1274 %
|
||
|
||
||T1||/||T2|| : 7.9848
|
||
|
||
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 | 7 | | -0.911057 |
|
||
| 2 1 | 1 3 | 5 | | -0.359210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.043577 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.029422 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.029926 |
|
||
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.026726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.198450
|
||
|
||
|
||
Printed all double excitations greater than 0.024853
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.961
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4900823246 13.3358184284
|
||
2 0.9996238242 27.2011479445
|
||
3 1.0507668903 28.5928215673
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.749137005385109
|
||
@@ 3 2 -108.239595505802114
|
||
@@ 3 3 -108.188452439645260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1364 %
|
||
|
||
Double Excitation Contribution : 11.8636 %
|
||
|
||
||T1||/||T2|| : 2.7256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.931225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.072931 |
|
||
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.100236 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.165971 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.204833 |
|
||
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.070292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.187762
|
||
|
||
Printed all double excitations greater than 0.068887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0452 %
|
||
|
||
Double Excitation Contribution : 10.9548 %
|
||
|
||
||T1||/||T2|| : 2.8510
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | -0.930371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.138235 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.156642 |
|
||
| 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.093633 |
|
||
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.110089 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | -0.089437 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | -0.090867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.188727
|
||
|
||
Printed all double excitations greater than 0.066196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6074 %
|
||
|
||
Double Excitation Contribution : 4.3926 %
|
||
|
||
||T1||/||T2|| : 4.6653
|
||
|
||
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 | 8 | | 0.965684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | 0.048750 |
|
||
| 5 6 3 2 | 3 2 1 1 | 13 20 | 1113 | 0.075134 |
|
||
| 5 6 3 2 | 6 2 1 1 | 16 20 | 1116 | 0.080316 |
|
||
| 7 7 1 3 | 1 1 3 1 | 7 22 | 1147 | -0.046752 |
|
||
| 8 7 2 3 | 1 1 1 1 | 10 22 | 1150 | -0.054745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.195558
|
||
|
||
Printed all double excitations greater than 0.041917
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3979023168 10.8274728206
|
||
2 0.9759793668 26.5577495308
|
||
3 1.0157303494 27.6394287900
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.841317013149066
|
||
@@ 3 2 -108.263239963160316
|
||
@@ 3 3 -108.223488980602085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6201 % / 1.8011 %
|
||
|
||
||T1||/||T2|| : 6.3483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.980669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.035486 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.073923 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.056360 |
|
||
| 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.032848 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.056051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.197564
|
||
|
||
|
||
Printed all double excitations greater than 0.031121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9871 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1636 % / 2.8493 %
|
||
|
||
||T1||/||T2|| : 4.8908
|
||
|
||
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 | 8 | | -0.394935 |
|
||
| 3 1 | 1 3 | 5 | | 0.885010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.077061 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.094400 |
|
||
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.045810 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.041119 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.041978 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.073070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.195946
|
||
|
||
|
||
Printed all double excitations greater than 0.040064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4168 % / 1.1272 %
|
||
|
||
||T1||/||T2|| : 7.9852
|
||
|
||
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 | 8 | | 0.911064 |
|
||
| 3 1 | 1 3 | 5 | | 0.359186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.029918 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.043578 |
|
||
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.026725 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.029420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.198450
|
||
|
||
|
||
Printed all double excitations greater than 0.024852
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0093635904 27.4661804662
|
||
2 1.0162183999 27.6527093219
|
||
3 1.2024752930 32.7210172009
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.229855739545968
|
||
@@ 4 2 -108.223000930019325
|
||
@@ 4 3 -108.036744036950836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.9138 %
|
||
|
||
Double Excitation Contribution : 26.0862 %
|
||
|
||
||T1||/||T2|| : 1.6833
|
||
|
||
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 | 6 | | -0.605780 |
|
||
| 3 2 | 1 1 | 4 | | -0.605779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.247878 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.214477 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.247878 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.214478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.171946
|
||
|
||
Printed all double excitations greater than 0.102149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.6308 %
|
||
|
||
Double Excitation Contribution : 24.3692 %
|
||
|
||
||T1||/||T2|| : 1.7617
|
||
|
||
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 | 6 | | -0.612981 |
|
||
| 3 2 | 1 1 | 4 | | 0.612984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.224085 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.224085 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.224083 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.224083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.173932
|
||
|
||
Printed all double excitations greater than 0.098730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.680959 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.730574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9987
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0022498280 27.2726051454
|
||
2 1.0153284149 27.6284915969
|
||
3 1.2024753546 32.7210188758
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.236969501908078
|
||
@@ 4 2 -108.223890915062583
|
||
@@ 4 3 -108.036743975399148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9270 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3537 % / 5.7194 %
|
||
|
||
||T1||/||T2|| : 3.9327
|
||
|
||
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 | 6 | | 0.683501 |
|
||
| 3 2 | 1 1 | 4 | | 0.683495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.115186 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.097239 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.115186 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.097240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.193832
|
||
|
||
|
||
Printed all double excitations greater than 0.049287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0916 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3696 % / 7.5388 %
|
||
|
||
||T1||/||T2|| : 3.4124
|
||
|
||
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 | 6 | | 0.676398 |
|
||
| 3 2 | 1 1 | 4 | | -0.676397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.142236 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.103900 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.142236 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.103900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.191929
|
||
|
||
|
||
Printed all double excitations greater than 0.056244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.621950 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.781027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1907
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3041569962 8.2765328829
|
||
2 0.4692023737 12.7676460623
|
||
3 0.7050488966 19.1853564130
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.935062333785979
|
||
@@ 5 2 -108.770016956281452
|
||
@@ 5 3 -108.534170433324107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8293 %
|
||
|
||
Double Excitation Contribution : 2.1707 %
|
||
|
||
||T1||/||T2|| : 6.7133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.696295 |
|
||
| 7 3 | 1 1 | 22 | | 0.696295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.029874 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.035624 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.035624 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.029874 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.038549 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.031033 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.038549 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.031033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.197817
|
||
|
||
Printed all double excitations greater than 0.029466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3871 %
|
||
|
||
Double Excitation Contribution : 2.6129 %
|
||
|
||
||T1||/||T2|| : 6.1051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | -0.448341 |
|
||
| 6 2 | 1 1 | 19 | | 0.602716 |
|
||
| 7 3 | 1 1 | 22 | | 0.602716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.045683 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.045683 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.037541 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.037541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.197370
|
||
|
||
Printed all double excitations greater than 0.032329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6215 %
|
||
|
||
Double Excitation Contribution : 5.3785 %
|
||
|
||
||T1||/||T2|| : 4.1944
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.882779 |
|
||
| 6 2 | 1 1 | 19 | | 0.249306 |
|
||
| 7 3 | 1 1 | 22 | | 0.249306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.066857 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.058931 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.102333 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.102333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.194547
|
||
|
||
Printed all double excitations greater than 0.046383
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3780
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1895358151 5.1575318871
|
||
2 0.2361560678 6.4261334936
|
||
3 0.5722420282 15.5714976916
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.049683514823386
|
||
@@ 5 2 -109.003063262186529
|
||
@@ 5 3 -108.666977301713999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5316 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1617 % / 0.3067 %
|
||
|
||
||T1||/||T2|| : 14.5770
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.698214 |
|
||
| 7 3 | 1 1 | 22 | | 0.698214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013810 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199531
|
||
|
||
|
||
Printed all double excitations greater than 0.013688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1227 % / 0.3721 %
|
||
|
||
||T1||/||T2|| : 14.1818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.700216 |
|
||
| 7 3 | 1 1 | 22 | | 0.700216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.004829 |
|
||
| 5 1 1 1 | 3 2 3 3 | 15 12 | (-) 389 | 0.004545 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.004829 |
|
||
| 5 1 1 1 | 5 2 3 3 | 17 12 | (-) 391 | -0.004545 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.008239 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004743 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.008239 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004743 |
|
||
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | 0.005661 |
|
||
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.005661 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003521 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003521 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.014066 |
|
||
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | 0.005090 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.012693 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.011316 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003284 |
|
||
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.003861 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.003957 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003114 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003330 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005597 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006482 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.013795 |
|
||
| 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | -0.003954 |
|
||
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.003861 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005597 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006482 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.013795 |
|
||
| 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | 0.003954 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.012082 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.012693 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.005877 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.011316 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.014066 |
|
||
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.005090 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003284 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.003957 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003114 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003330 |
|
||
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004735 |
|
||
| 1 5 5 5 | 3 2 2 2 | 32 27 | (-) 916 | 0.002970 |
|
||
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.004735 |
|
||
| 1 5 5 5 | 5 2 2 2 | 34 27 | (-) 918 | -0.002970 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | -0.003708 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009335 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.004234 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.004060 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003608 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.003531 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005667 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.004011 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 9 | (+) 1219 | -0.003810 |
|
||
| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | 0.002960 |
|
||
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | 0.004353 |
|
||
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | -0.006630 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | -0.006889 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.004870 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005652 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.003120 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004272 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010586 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.002937 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003956 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.009401 |
|
||
| 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | 0.003216 |
|
||
| 5 6 2 5 | 2 2 1 2 | 11 17 | (+) 1385 | 0.003198 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003150 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004036 |
|
||
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | 0.003216 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.003247 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003708 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009335 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.004234 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004060 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003608 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003531 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005667 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004011 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003150 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 10 | (+) 1597 | 0.003810 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.002960 |
|
||
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.004353 |
|
||
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.006630 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005652 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.006889 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004870 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004036 |
|
||
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | -0.003216 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004272 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010586 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003120 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002937 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003956 |
|
||
| 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.003216 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009401 |
|
||
| 5 7 3 5 | 2 2 1 2 | 12 17 | (+) 1746 | -0.003198 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003247 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004858 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.004738 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004854 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.004961 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004858 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.004738 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.012082 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.005877 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004854 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.004961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199505
|
||
|
||
|
||
Printed all double excitations greater than 0.002814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6182 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4526 % / 0.9292 %
|
||
|
||
||T1||/||T2|| : 8.4479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.970438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.046840 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.046840 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.037126 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.037126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198613
|
||
|
||
|
||
Printed all double excitations greater than 0.023510
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2675001182 7.2790484912
|
||
2 0.6615385847 18.0013805967
|
||
3 0.8820676616 24.0022820394
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.971719211803190
|
||
@@ 6 2 -108.577680745302615
|
||
@@ 6 3 -108.357151668338133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8566 %
|
||
|
||
Double Excitation Contribution : 5.1434 %
|
||
|
||
||T1||/||T2|| : 4.2945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.968123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.049755 |
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.066682 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.126160 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.103791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.194789
|
||
|
||
Printed all double excitations greater than 0.045358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7802 %
|
||
|
||
Double Excitation Contribution : 2.2198 %
|
||
|
||
||T1||/||T2|| : 6.6369
|
||
|
||
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 | 10 | | 0.966682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.031532 |
|
||
| 1 1 5 2 | 4 4 1 1 | 28 10 | 334 | 0.033506 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.043994 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.031766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.197768
|
||
|
||
Printed all double excitations greater than 0.029798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.9067 %
|
||
|
||
Double Excitation Contribution : 14.0933 %
|
||
|
||
||T1||/||T2|| : 2.4689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.903362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.261202 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.168856 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.097573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.185372
|
||
|
||
Printed all double excitations greater than 0.075082
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2248934998 6.1196634287
|
||
2 0.6060006297 16.4901159668
|
||
3 0.8538241042 23.2337357460
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.014325830179899
|
||
@@ 6 2 -108.633218700233684
|
||
@@ 6 3 -108.385395225794099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6506 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4242 % / 0.9252 %
|
||
|
||
||T1||/||T2|| : 8.5503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.986411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.023744 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.039333 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.050874 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.039290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198646
|
||
|
||
|
||
Printed all double excitations greater than 0.023233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1234 % / 0.4353 %
|
||
|
||
||T1||/||T2|| : 13.3409
|
||
|
||
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 | 10 | | 0.958056 |
|
||
| 5 2 | 2 1 | 11 | | -0.200174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.018604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.199440
|
||
|
||
|
||
Printed all double excitations greater than 0.014950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3093 % / 1.8179 %
|
||
|
||
||T1||/||T2|| : 6.7831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.958411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.079901 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.030164 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.046839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.197861
|
||
|
||
|
||
Printed all double excitations greater than 0.029170
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2675001182 7.2790484912
|
||
2 0.6615385847 18.0013805967
|
||
3 0.8820676616 24.0022820394
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.971719211803190
|
||
@@ 7 2 -108.577680745302615
|
||
@@ 7 3 -108.357151668338133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8566 %
|
||
|
||
Double Excitation Contribution : 5.1434 %
|
||
|
||
||T1||/||T2|| : 4.2945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.968123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.066682 |
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.049755 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.126160 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.103791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.194789
|
||
|
||
Printed all double excitations greater than 0.045358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7802 %
|
||
|
||
Double Excitation Contribution : 2.2198 %
|
||
|
||
||T1||/||T2|| : 6.6369
|
||
|
||
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 | 11 | | 0.966682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.031532 |
|
||
| 5 1 1 3 | 3 5 3 1 | 15 12 | 389 | 0.033506 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.043994 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.031766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.197768
|
||
|
||
Printed all double excitations greater than 0.029798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.9067 %
|
||
|
||
Double Excitation Contribution : 14.0933 %
|
||
|
||
||T1||/||T2|| : 2.4689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.903362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.261202 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.168856 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.097573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.185372
|
||
|
||
Printed all double excitations greater than 0.075082
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2248934998 6.1196634287
|
||
2 0.6060006297 16.4901159668
|
||
3 0.8538241042 23.2337357460
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.014325830179914
|
||
@@ 7 2 -108.633218700233684
|
||
@@ 7 3 -108.385395225794099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6506 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4242 % / 0.9252 %
|
||
|
||
||T1||/||T2|| : 8.5503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.986411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.023744 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.039333 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.039290 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.050874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198646
|
||
|
||
|
||
Printed all double excitations greater than 0.023233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1234 % / 0.4353 %
|
||
|
||
||T1||/||T2|| : 13.3409
|
||
|
||
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 | 11 | | 0.958056 |
|
||
| 5 3 | 2 1 | 12 | | -0.200174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.018604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.199440
|
||
|
||
|
||
Printed all double excitations greater than 0.014950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3093 % / 1.8179 %
|
||
|
||
||T1||/||T2|| : 6.7831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.958411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.030164 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.079901 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.046839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.197861
|
||
|
||
|
||
Printed all double excitations greater than 0.029170
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2786248086 7.5817667164
|
||
2 0.3041566139 8.2765224815
|
||
3 1.1609165182 31.5901454121
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.960594521387748
|
||
@@ 8 2 -108.935062716031183
|
||
@@ 8 3 -108.078302811768026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2974 %
|
||
|
||
Double Excitation Contribution : 1.7026 %
|
||
|
||
||T1||/||T2|| : 7.5983
|
||
|
||
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 | 7 | | -0.697260 |
|
||
| 7 2 | 1 1 | 4 | | 0.697263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.027990 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.026592 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.026588 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.027993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.198290
|
||
|
||
Printed all double excitations greater than 0.026097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8293 %
|
||
|
||
Double Excitation Contribution : 2.1707 %
|
||
|
||
||T1||/||T2|| : 6.7133
|
||
|
||
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 | 7 | | 0.696280 |
|
||
| 7 2 | 1 1 | 4 | | 0.696310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.029644 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.029640 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.038549 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.031034 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.038543 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.031037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.197817
|
||
|
||
Printed all double excitations greater than 0.029466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3382 %
|
||
|
||
Double Excitation Contribution : 7.6618 %
|
||
|
||
||T1||/||T2|| : 3.4716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 8 | | 0.676131 |
|
||
| 7 2 | 2 1 | 5 | | 0.676158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.089638 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.105559 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.105564 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.089633 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.064139 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.064141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.192186
|
||
|
||
Printed all double excitations greater than 0.055360
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2361558263 6.4261269226
|
||
2 0.2741201089 7.4591876024
|
||
3 1.1510827969 31.3225562447
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.003063503666311
|
||
@@ 8 2 -108.965099221076784
|
||
@@ 8 3 -108.088136533028148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1227 % / 0.3721 %
|
||
|
||
||T1||/||T2|| : 14.1821
|
||
|
||
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 | 7 | | 0.700213 |
|
||
| 7 2 | 1 1 | 4 | | 0.700220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.014436 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.014435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.199505
|
||
|
||
|
||
Printed all double excitations greater than 0.014067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3284 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1494 % / 0.5222 %
|
||
|
||
||T1||/||T2|| : 12.1614
|
||
|
||
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 | 7 | | 0.700834 |
|
||
| 7 2 | 1 1 | 4 | | -0.700828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.019139 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.019139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.199327
|
||
|
||
|
||
Printed all double excitations greater than 0.016390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1030 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3258 % / 1.5712 %
|
||
|
||
||T1||/||T2|| : 7.1914
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 8 | | 0.695338 |
|
||
| 7 2 | 2 1 | 5 | | 0.695355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.039275 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.047307 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.047308 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.039274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.198094
|
||
|
||
|
||
Printed all double excitations greater than 0.027546
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2392193299550343
|
||
Iter. 1: Coupled cluster CCSD energy : -109.1670704909912217
|
||
Iter. 2: Coupled cluster CCSD energy : -109.1905543862118577
|
||
Iter. 3: Coupled cluster CCSD energy : -109.1951805569875091
|
||
Iter. 4: Coupled cluster CCSD energy : -109.1980867182526254
|
||
Iter. 5: Coupled cluster CCSD energy : -109.1985511322458109
|
||
Iter. 6: Coupled cluster CCSD energy : -109.1986226835668390
|
||
Iter. 7: Coupled cluster CCSD energy : -109.1986439003896407
|
||
Iter. 8: Coupled cluster CCSD energy : -109.1986450682340717
|
||
Iter. 9: Coupled cluster CCSD energy : -109.1986444270102936
|
||
Iter. 10: Coupled cluster CCSD energy : -109.1986443983274029
|
||
Iter. 11: Coupled cluster CCSD energy : -109.1986442970375037
|
||
Iter. 12: Coupled cluster CCSD energy : -109.1986443599382710
|
||
Iter. 13: Coupled cluster CCSD energy : -109.1986443461675123
|
||
Iter. 14: Coupled cluster CCSD energy : -109.1986443557241984
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.198644355724
|
||
Final 2-norm of the CC vector function: 4.66690454D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8266142735
|
||
|
||
Total RSTAR energy: -109.2392193300
|
||
|
||
Total CCSD energy: -109.1986443557
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1995
|
||
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 0.4624211085 12.5831184511
|
||
2 0.5299180451 14.4198035237
|
||
3 0.6091486364 16.5757775849
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.736223247191262
|
||
@@ 1 2 -108.668726310670948
|
||
@@ 1 3 -108.589495719368216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5814 %
|
||
|
||
Double Excitation Contribution : 99.4186 %
|
||
|
||
||T1||/||T2|| : 0.0765
|
||
|
||
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 | 16 | | -0.045350 |
|
||
| 2 2 | 2 1 | 17 | | 0.016348 |
|
||
| 3 3 | 1 1 | 18 | | -0.045350 |
|
||
| 3 3 | 2 1 | 19 | | 0.016349 |
|
||
| 5 5 | 1 2 | 26 | | 0.031180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.385921 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.385920 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.781334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.015250
|
||
|
||
Printed all double excitations greater than 0.199418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.284001 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.568005 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.283998 |
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284001 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.568007 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1616 %
|
||
|
||
Double Excitation Contribution : 99.8384 %
|
||
|
||
||T1||/||T2|| : 0.0402
|
||
|
||
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 | 16 | | -0.026632 |
|
||
| 2 2 | 2 1 | 17 | | 0.009514 |
|
||
| 3 3 | 1 1 | 18 | | 0.026633 |
|
||
| 3 3 | 2 1 | 19 | | -0.009514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.689418 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.689418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.008039
|
||
|
||
Printed all double excitations greater than 0.199838
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3959
|
||
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 0.6643574462 18.0780857205
|
||
2 0.7503730692 20.4186898877
|
||
3 0.8758108310 23.8320250170
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.534286909552193
|
||
@@ 1 2 -108.448271286490581
|
||
@@ 1 3 -108.322833524744411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.2068 %
|
||
|
||
Double Excitation Contribution (+/-): 83.8600 % / 7.9332 %
|
||
|
||
||T1||/||T2|| : 0.2990
|
||
|
||
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 | 16 | | 0.174654 |
|
||
| 3 3 | 1 1 | 18 | | 0.174654 |
|
||
| 5 5 | 1 2 | 26 | | 0.119722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.882126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9238
|
||
|
||
|
||
Printed all single excitations greater than 0.057295
|
||
|
||
|
||
Printed all double excitations greater than 0.191618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5643 % / 5.5528 %
|
||
|
||
||T1||/||T2|| : 3.9176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | -0.944949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.083007 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.083007 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | 0.119690 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | 0.119690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.193786
|
||
|
||
|
||
Printed all double excitations greater than 0.049465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.5223 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3489 % / 74.1288 %
|
||
|
||
||T1||/||T2|| : 0.5854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.197029 |
|
||
| 5 5 | 1 2 | 26 | | -0.441421 |
|
||
| 5 5 | 2 2 | 27 | | 0.133630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.573215 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.573215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
|
||
Printed all single excitations greater than 0.101039
|
||
|
||
|
||
Printed all double excitations greater than 0.172601
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
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 0.4505753676 12.2607794424
|
||
2 0.6045606210 16.4509313357
|
||
3 0.6499789142 17.6868259637
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.748068988158536
|
||
@@ 2 2 -108.594083734745254
|
||
@@ 2 3 -108.548665441486932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.5429 %
|
||
|
||
Double Excitation Contribution : 36.4571 %
|
||
|
||
||T1||/||T2|| : 1.3202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.790040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.457506 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.180278 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.278849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.159428
|
||
|
||
Printed all double excitations greater than 0.120759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.8857 %
|
||
|
||
Double Excitation Contribution : 72.1143 %
|
||
|
||
||T1||/||T2|| : 0.6218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.523266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.397550 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.306034 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.635158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.105614
|
||
|
||
Printed all double excitations greater than 0.169840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.2719 %
|
||
|
||
Double Excitation Contribution : 94.7281 %
|
||
|
||
||T1||/||T2|| : 0.2359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.049408 |
|
||
| 6 5 | 1 2 | 16 | | -0.219597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.482931 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.214429 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.787307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.045921
|
||
|
||
Printed all double excitations greater than 0.194657
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
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 0.3872263172 10.5369640946
|
||
2 0.5086250034 13.8403903861
|
||
3 0.5710445168 15.5389117484
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.811418038483822
|
||
@@ 2 2 -108.690019352330509
|
||
@@ 2 3 -108.627599838896202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5039 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1480 % / 3.3481 %
|
||
|
||
||T1||/||T2|| : 5.2539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.974542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.040393 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.052271 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.115890 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.076679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.196473
|
||
|
||
|
||
Printed all double excitations greater than 0.037396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6163 %
|
||
|
||
Double Excitation Contribution (+/-): 14.7630 % / 83.6208 %
|
||
|
||
||T1||/||T2|| : 0.1282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | -0.099105 |
|
||
| 2 1 | 2 3 | 6 | | 0.031498 |
|
||
| 6 5 | 1 2 | 16 | | -0.058784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.604955 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.375425 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.652211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.025426
|
||
|
||
|
||
Printed all double excitations greater than 0.198377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.7148 %
|
||
|
||
Double Excitation Contribution (+/-): 38.6082 % / 51.6771 %
|
||
|
||
||T1||/||T2|| : 0.3280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.307838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.609375 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.539694 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.443582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.062337
|
||
|
||
|
||
Printed all double excitations greater than 0.190037
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
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 0.4505753675 12.2607794413
|
||
2 0.6045606209 16.4509313324
|
||
3 0.6499789144 17.6868259685
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.748068988199748
|
||
@@ 3 2 -108.594083734864711
|
||
@@ 3 3 -108.548665441308273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.5429 %
|
||
|
||
Double Excitation Contribution : 36.4571 %
|
||
|
||
||T1||/||T2|| : 1.3202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.790040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.180278 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.457505 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.278849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.159428
|
||
|
||
Printed all double excitations greater than 0.120759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.8857 %
|
||
|
||
Double Excitation Contribution : 72.1143 %
|
||
|
||
||T1||/||T2|| : 0.6218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.523266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.397547 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.635161 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.306032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.105614
|
||
|
||
Printed all double excitations greater than 0.169840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.2719 %
|
||
|
||
Double Excitation Contribution : 94.7281 %
|
||
|
||
||T1||/||T2|| : 0.2359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.049408 |
|
||
| 7 5 | 1 2 | 16 | | -0.219597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.214438 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.482941 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.787298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.045921
|
||
|
||
Printed all double excitations greater than 0.194657
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
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 0.3872263005 10.5369636384
|
||
2 0.5086250403 13.8403913904
|
||
3 0.5710444628 15.5389102777
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.811418055249661
|
||
@@ 3 2 -108.690019315426156
|
||
@@ 3 3 -108.627599892945042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5039 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1480 % / 3.3481 %
|
||
|
||
||T1||/||T2|| : 5.2539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.974542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.040393 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.115891 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.052270 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.076679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.196473
|
||
|
||
|
||
Printed all double excitations greater than 0.037396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6162 %
|
||
|
||
Double Excitation Contribution (+/-): 14.7628 % / 83.6209 %
|
||
|
||
||T1||/||T2|| : 0.1282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.099106 |
|
||
| 3 1 | 2 3 | 6 | | -0.031499 |
|
||
| 7 5 | 1 2 | 16 | | 0.058777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.604852 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.375423 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.652315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.025426
|
||
|
||
|
||
Printed all double excitations greater than 0.198377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.7145 %
|
||
|
||
Double Excitation Contribution (+/-): 38.6083 % / 51.6771 %
|
||
|
||
||T1||/||T2|| : 0.3280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.307835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.539930 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.609377 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.443347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.062336
|
||
|
||
|
||
Printed all double excitations greater than 0.190037
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
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 0.5299180235 14.4198029368
|
||
2 0.6091486430 16.5757777668
|
||
3 0.6228415264 16.9483800762
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.668726332239046
|
||
@@ 4 2 -108.589495712680417
|
||
@@ 4 3 -108.575802829344155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.493784 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.493783 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.493783 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.493784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0823 %
|
||
|
||
Double Excitation Contribution : 99.9177 %
|
||
|
||
||T1||/||T2|| : 0.0287
|
||
|
||
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 | 6 | | -0.019007 |
|
||
| 2 3 | 2 1 | 7 | | 0.006790 |
|
||
| 3 2 | 1 1 | 4 | | -0.019007 |
|
||
| 3 2 | 2 1 | 5 | | 0.006790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.525012 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.459057 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.525012 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.459057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.005737
|
||
|
||
Printed all double excitations greater than 0.199918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6150 %
|
||
|
||
Double Excitation Contribution : 97.3850 %
|
||
|
||
||T1||/||T2|| : 0.1639
|
||
|
||
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 | 6 | | 0.107636 |
|
||
| 2 3 | 2 1 | 7 | | -0.037182 |
|
||
| 3 2 | 1 1 | 4 | | 0.107636 |
|
||
| 3 2 | 2 1 | 5 | | -0.037182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.403432 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.418497 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.448232 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.418496 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.448233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.032342
|
||
|
||
Printed all double excitations greater than 0.197368
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
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 0.4615777260 12.5601688436
|
||
2 0.5208335715 14.1726024248
|
||
3 0.6140759592 16.7098568607
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.737066629773679
|
||
@@ 4 2 -108.677810784176273
|
||
@@ 4 3 -108.584568396494362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1448 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0482 % / 99.8070 %
|
||
|
||
||T1||/||T2|| : 0.0381
|
||
|
||
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 | 6 | | 0.026020 |
|
||
| 3 2 | 1 1 | 4 | | 0.026019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.496637 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.486499 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.496637 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.486499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.007611
|
||
|
||
|
||
Printed all double excitations greater than 0.199855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1197 % / 99.3555 %
|
||
|
||
||T1||/||T2|| : 0.0726
|
||
|
||
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 | 6 | | 0.049112 |
|
||
| 2 3 | 2 1 | 7 | | -0.014564 |
|
||
| 3 2 | 1 1 | 4 | | -0.049112 |
|
||
| 3 2 | 2 1 | 5 | | 0.014565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.503224 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.476873 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.503225 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.476872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.014489
|
||
|
||
|
||
Printed all double excitations greater than 0.199474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4678 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7873 % / 98.7449 %
|
||
|
||
||T1||/||T2|| : 0.0686
|
||
|
||
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 | 6 | | 0.044946 |
|
||
| 2 3 | 2 1 | 7 | | -0.017858 |
|
||
| 3 2 | 1 1 | 4 | | -0.044945 |
|
||
| 3 2 | 2 1 | 5 | | 0.017857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.231230 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.919586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9507
|
||
|
||
|
||
Printed all single excitations greater than 0.013679
|
||
|
||
|
||
Printed all double excitations greater than 0.199532
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1907
|
||
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 0.2743576189 7.4656505789
|
||
2 0.4645020856 12.6397447178
|
||
3 0.7223396395 19.6558614604
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.924286736820562
|
||
@@ 5 2 -108.734142270118284
|
||
@@ 5 3 -108.476304716226934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3471 %
|
||
|
||
Double Excitation Contribution : 3.6529 %
|
||
|
||
||T1||/||T2|| : 5.1357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.690465 |
|
||
| 7 3 | 1 1 | 22 | | 0.690465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.054180 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040290 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040290 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.054180 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.055110 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.052924 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.055110 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.052924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.196313
|
||
|
||
Printed all double excitations greater than 0.038225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6891 %
|
||
|
||
Double Excitation Contribution : 3.3109 %
|
||
|
||
||T1||/||T2|| : 5.4040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | -0.484673 |
|
||
| 5 1 | 2 3 | 14 | | 0.204509 |
|
||
| 6 2 | 1 1 | 19 | | 0.581996 |
|
||
| 7 3 | 1 1 | 22 | | 0.581996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.042540 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.042540 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.054422 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.054422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.196661
|
||
|
||
Printed all double excitations greater than 0.036392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0069 %
|
||
|
||
Double Excitation Contribution : 6.9931 %
|
||
|
||
||T1||/||T2|| : 3.6469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.845655 |
|
||
| 6 2 | 1 1 | 19 | | 0.278223 |
|
||
| 7 3 | 1 1 | 22 | | 0.278223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.063162 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.092341 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.092341 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.077223 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.066656 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.077223 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.066656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.192880
|
||
|
||
Printed all double excitations greater than 0.052889
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3780
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1461503535 3.9769534220
|
||
2 0.2052214657 5.5843601524
|
||
3 0.5582361980 15.1903796630
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.052494002206785
|
||
@@ 5 2 -108.993422889981815
|
||
@@ 5 3 -108.640408157747800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1411 % / 0.3555 %
|
||
|
||
||T1||/||T2|| : 14.1558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.697843 |
|
||
| 7 3 | 1 1 | 22 | | 0.697843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014664 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.199503
|
||
|
||
|
||
Printed all double excitations greater than 0.014093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4447 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0786 % / 0.4768 %
|
||
|
||
||T1||/||T2|| : 13.3818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.699803 |
|
||
| 7 3 | 1 1 | 22 | | 0.699803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.016456 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.016456 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.015338 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199444
|
||
|
||
|
||
Printed all double excitations greater than 0.014904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2169 % / 1.4810 %
|
||
|
||
||T1||/||T2|| : 7.6088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.963353 |
|
||
| 5 1 | 2 3 | 14 | | -0.211337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.043659 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.043659 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.044933 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.044933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198295
|
||
|
||
|
||
Printed all double excitations greater than 0.026061
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
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 0.2597138609 7.0671736528
|
||
2 0.6267333302 17.0542814442
|
||
3 0.7398023023 20.1310446864
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.938930494854134
|
||
@@ 6 2 -108.571911025563367
|
||
@@ 6 3 -108.458842053456635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2375 %
|
||
|
||
Double Excitation Contribution : 5.7625 %
|
||
|
||
||T1||/||T2|| : 4.0440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.964700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.061343 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.147180 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.087941 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.057208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.194152
|
||
|
||
Printed all double excitations greater than 0.048010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1879 %
|
||
|
||
Double Excitation Contribution : 5.8121 %
|
||
|
||
||T1||/||T2|| : 4.0256
|
||
|
||
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 | 10 | | 0.938508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.137453 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.077691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
Printed all single excitations greater than 0.194101
|
||
|
||
Printed all double excitations greater than 0.048217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.1785 %
|
||
|
||
Double Excitation Contribution : 54.8215 %
|
||
|
||
||T1||/||T2|| : 0.9078
|
||
|
||
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 | 10 | | -0.192834 |
|
||
| 6 1 | 1 2 | 4 | | 0.621572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.541035 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.186633 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.414244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
Printed all single excitations greater than 0.134430
|
||
|
||
Printed all double excitations greater than 0.148083
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
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 0.2122109646 5.7745540926
|
||
2 0.5730900614 15.5945738466
|
||
3 0.7159240777 19.4812851444
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.986433391077554
|
||
@@ 6 2 -108.625554294361791
|
||
@@ 6 3 -108.482720277990964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7794 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2119 % / 1.0087 %
|
||
|
||
||T1||/||T2|| : 8.9958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.986526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033731 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052452 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.198776
|
||
|
||
|
||
Printed all double excitations greater than 0.022097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1090 % / 0.9648 %
|
||
|
||
||T1||/||T2|| : 9.5984
|
||
|
||
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 | 10 | | 0.953942 |
|
||
| 5 2 | 2 1 | 11 | | -0.211930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.045971 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.021489 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.039350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198923
|
||
|
||
|
||
Printed all double excitations greater than 0.020725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.6679 %
|
||
|
||
Double Excitation Contribution (+/-): 8.1320 % / 55.2001 %
|
||
|
||
||T1||/||T2|| : 0.7609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.586919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.422042 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.275589 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.571714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
|
||
Printed all single excitations greater than 0.121108
|
||
|
||
|
||
Printed all double excitations greater than 0.159163
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
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 0.2597138609 7.0671736528
|
||
2 0.6267333302 17.0542814442
|
||
3 0.7398023023 20.1310446864
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.938930494854134
|
||
@@ 7 2 -108.571911025563367
|
||
@@ 7 3 -108.458842053456635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2375 %
|
||
|
||
Double Excitation Contribution : 5.7625 %
|
||
|
||
||T1||/||T2|| : 4.0440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.964700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.061343 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.147180 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.087941 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.057208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.194152
|
||
|
||
Printed all double excitations greater than 0.048010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1879 %
|
||
|
||
Double Excitation Contribution : 5.8121 %
|
||
|
||
||T1||/||T2|| : 4.0256
|
||
|
||
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 | 11 | | 0.938508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.137453 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.077691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
Printed all single excitations greater than 0.194101
|
||
|
||
Printed all double excitations greater than 0.048217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.1785 %
|
||
|
||
Double Excitation Contribution : 54.8215 %
|
||
|
||
||T1||/||T2|| : 0.9078
|
||
|
||
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 | 11 | | -0.192834 |
|
||
| 7 1 | 1 2 | 4 | | 0.621572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.541035 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.186633 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.414244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
Printed all single excitations greater than 0.134430
|
||
|
||
Printed all double excitations greater than 0.148083
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
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 0.2122109646 5.7745540926
|
||
2 0.5730900614 15.5945738466
|
||
3 0.7159240777 19.4812851444
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.986433391077554
|
||
@@ 7 2 -108.625554294361791
|
||
@@ 7 3 -108.482720277990964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7794 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2119 % / 1.0087 %
|
||
|
||
||T1||/||T2|| : 8.9958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.986526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033731 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026093 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.198776
|
||
|
||
|
||
Printed all double excitations greater than 0.022097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1090 % / 0.9648 %
|
||
|
||
||T1||/||T2|| : 9.5984
|
||
|
||
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 | 11 | | 0.953942 |
|
||
| 5 3 | 2 1 | 12 | | -0.211930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.045971 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.021489 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.039350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198923
|
||
|
||
|
||
Printed all double excitations greater than 0.020725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.6679 %
|
||
|
||
Double Excitation Contribution (+/-): 8.1320 % / 55.2001 %
|
||
|
||
||T1||/||T2|| : 0.7609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.586919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.422042 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.275589 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.571714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
|
||
Printed all single excitations greater than 0.121108
|
||
|
||
|
||
Printed all double excitations greater than 0.159163
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
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 0.2546128784 6.9283688577
|
||
2 0.2743576632 7.4656517833
|
||
3 0.9501829495 25.8557933093
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.944031477371766
|
||
@@ 8 2 -108.924286692560671
|
||
@@ 8 3 -108.248461406198345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6882 %
|
||
|
||
Double Excitation Contribution : 2.3118 %
|
||
|
||
||T1||/||T2|| : 6.5005
|
||
|
||
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 | 7 | | -0.694755 |
|
||
| 7 2 | 1 1 | 4 | | 0.694756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007164 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007164 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.011952 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.011952 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.007110 |
|
||
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007786 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.007110 |
|
||
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007785 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.015738 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.008622 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.015738 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.008622 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012064 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006384 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.029743 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.015083 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.027586 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019385 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014084 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016728 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015703 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012064 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006384 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.027586 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019385 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.029744 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.015083 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014084 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015703 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016728 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.006176 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.006176 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009247 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009247 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.021927 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.007092 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.021927 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008494 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006990 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011289 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008421 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013012 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011289 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.007154 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013556 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006922 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006601 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013556 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023563 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008022 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006601 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023563 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006922 |
|
||
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006736 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008762 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.007092 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.021927 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.021927 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008494 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006990 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008421 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013012 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011289 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011289 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006923 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.007154 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013556 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006601 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013556 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008022 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023563 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006922 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006601 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023563 |
|
||
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006736 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008762 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012064 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.018237 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.012626 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014084 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006136 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.014148 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006384 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.006695 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008907 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019420 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009049 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007375 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007487 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.016080 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016928 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020445 |
|
||
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006242 |
|
||
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006198 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006384 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.018238 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.012626 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.016079 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012064 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016928 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.006694 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008907 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020445 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009049 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007375 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007487 |
|
||
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006198 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014084 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019420 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006136 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.014148 |
|
||
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.197675
|
||
|
||
Printed all double excitations greater than 0.006082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3469 %
|
||
|
||
Double Excitation Contribution : 3.6531 %
|
||
|
||
||T1||/||T2|| : 5.1356
|
||
|
||
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 | 7 | | 0.690467 |
|
||
| 7 2 | 1 1 | 4 | | 0.690463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.055107 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.052943 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.055107 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.052943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.196313
|
||
|
||
Printed all double excitations greater than 0.038226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0621 %
|
||
|
||
Double Excitation Contribution : 99.9379 %
|
||
|
||
||T1||/||T2|| : 0.0249
|
||
|
||
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 | 7 | | -0.014215 |
|
||
| 6 3 | 2 1 | 8 | | 0.010278 |
|
||
| 7 2 | 1 1 | 4 | | 0.014215 |
|
||
| 7 2 | 2 1 | 5 | | -0.010280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.683337 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.683342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.004985
|
||
|
||
Printed all double excitations greater than 0.199938
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
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 0.2052217791 5.5843686794
|
||
2 0.2409919588 6.5577247811
|
||
3 0.7649921049 20.8164940836
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.993422576622578
|
||
@@ 8 2 -108.957652396970815
|
||
@@ 8 3 -108.433652250840979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4447 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0786 % / 0.4768 %
|
||
|
||
||T1||/||T2|| : 13.3819
|
||
|
||
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 | 7 | | 0.699802 |
|
||
| 7 2 | 1 1 | 4 | | 0.699805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015334 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.199444
|
||
|
||
|
||
Printed all double excitations greater than 0.014904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0976 % / 0.8532 %
|
||
|
||
||T1||/||T2|| : 10.2068
|
||
|
||
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 | 7 | | 0.699479 |
|
||
| 7 2 | 1 1 | 4 | | -0.699480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.027628 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.026389 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.027628 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.026389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199047
|
||
|
||
|
||
Printed all double excitations greater than 0.019501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4193 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3337 % / 98.2470 %
|
||
|
||
||T1||/||T2|| : 0.1200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 11 | | 0.053139 |
|
||
| 8 1 | 1 3 | 3 | | -0.105866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.690778 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.690783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.023827
|
||
|
||
|
||
Printed all double excitations greater than 0.198576
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.1986443557241984
|
||
Iter. 1: Coupled cluster CC3 energy : -109.2257457908089435
|
||
Iter. 2: Coupled cluster CC3 energy : -109.2203777353702350
|
||
Iter. 3: Coupled cluster CC3 energy : -109.2213732058798996
|
||
Iter. 4: Coupled cluster CC3 energy : -109.2215294928824534
|
||
Iter. 5: Coupled cluster CC3 energy : -109.2216001686985578
|
||
Iter. 6: Coupled cluster CC3 energy : -109.2216313012831250
|
||
Iter. 7: Coupled cluster CC3 energy : -109.2216400486957326
|
||
Iter. 8: Coupled cluster CC3 energy : -109.2216418714139650
|
||
Iter. 9: Coupled cluster CC3 energy : -109.2216418948518708
|
||
Iter. 10: Coupled cluster CC3 energy : -109.2216418883549096
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.221641888355
|
||
Final 2-norm of the CC vector function: 8.74785227D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8266142735
|
||
|
||
Total RSTAR energy: -109.1986443557
|
||
|
||
Total CC3 energy: -109.2216418884
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1995
|
||
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= 0.609149
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3961502605 10.7797969426
|
||
2 0.4725925984 12.8598987691
|
||
3 0.5299045006 14.4194349603
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.825491627882400
|
||
@@ 1 2 -108.749049289981528
|
||
@@ 1 3 -108.691737387757428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4173 %
|
||
|
||
Double Excitation Contribution : 99.5827 %
|
||
|
||
||T1||/||T2|| : 0.0647
|
||
|
||
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 | 16 | | -0.039752 |
|
||
| 2 2 | 2 1 | 17 | | 0.014729 |
|
||
| 3 3 | 1 1 | 18 | | -0.039752 |
|
||
| 3 3 | 2 1 | 19 | | 0.014729 |
|
||
| 5 5 | 1 2 | 26 | | 0.019210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.382221 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.382221 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.785075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.012920
|
||
|
||
Printed all double excitations greater than 0.199582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.284052 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.568108 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284052 |
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284054 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.568110 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1481 %
|
||
|
||
Double Excitation Contribution : 99.8519 %
|
||
|
||
||T1||/||T2|| : 0.0385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 13 | | -0.026021 |
|
||
| 2 2 | 1 1 | 16 | | 0.018068 |
|
||
| 2 2 | 2 1 | 17 | | -0.008282 |
|
||
| 3 3 | 1 1 | 18 | | -0.018068 |
|
||
| 3 3 | 2 1 | 19 | | 0.008282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.430477 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.430477 |
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.509077 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.509077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9436
|
||
|
||
Printed all single excitations greater than 0.007697
|
||
|
||
Printed all double excitations greater than 0.199852
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.529905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398087 10.832509
|
||
2 0.474310 12.906622
|
||
3 0.533011 14.503974
|
||
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= 0.533011
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398016 10.830577
|
||
2 0.474244 12.904840
|
||
3 0.532896 14.500841
|
||
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= 0.532896
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398019 10.830648
|
||
2 0.474247 12.904906
|
||
3 0.532900 14.500954
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.688741617630242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4216 %
|
||
|
||
Double Excitation Contribution : 99.5784 %
|
||
|
||
||T1||/||T2|| : 0.0651
|
||
|
||
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 | 16 | | -0.039917 |
|
||
| 2 2 | 2 1 | 17 | | 0.014777 |
|
||
| 3 3 | 1 1 | 18 | | -0.039917 |
|
||
| 3 3 | 2 1 | 19 | | 0.014777 |
|
||
| 5 5 | 1 2 | 26 | | 0.019572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.382279 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.382279 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.784968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.012986
|
||
|
||
Printed all double excitations greater than 0.199578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.284050 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.568099 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284050 |
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284051 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.568097 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1429 %
|
||
|
||
Double Excitation Contribution : 99.8571 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 13 | | -0.025315 |
|
||
| 2 2 | 1 1 | 16 | | 0.017932 |
|
||
| 2 2 | 2 1 | 17 | | -0.008113 |
|
||
| 3 3 | 1 1 | 18 | | -0.017932 |
|
||
| 3 3 | 2 1 | 19 | | 0.008113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.417002 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.417002 |
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.520956 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.520956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9445
|
||
|
||
Printed all single excitations greater than 0.007559
|
||
|
||
Printed all double excitations greater than 0.199857
|
||
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= 0.474247
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399394 10.868066
|
||
2 0.475467 12.938119
|
||
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= 0.475467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399367 10.867331
|
||
2 0.475442 12.937442
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.746199611504693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4247 %
|
||
|
||
Double Excitation Contribution : 99.5753 %
|
||
|
||
||T1||/||T2|| : 0.0653
|
||
|
||
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 | 16 | | -0.040040 |
|
||
| 2 2 | 2 1 | 17 | | 0.014810 |
|
||
| 3 3 | 1 1 | 18 | | -0.040040 |
|
||
| 3 3 | 2 1 | 19 | | 0.014810 |
|
||
| 5 5 | 1 2 | 26 | | 0.019828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.382309 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.382309 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.784895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.013034
|
||
|
||
Printed all double excitations greater than 0.199575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.284046 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.568093 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284046 |
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284047 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.568092 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.399367
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401081 10.913962
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.401081
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401044 10.912975
|
||
|
||
Converged root to diff. 0.000036 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.820597412289985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4285 %
|
||
|
||
Double Excitation Contribution : 99.5715 %
|
||
|
||
||T1||/||T2|| : 0.0656
|
||
|
||
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 | 16 | | -0.040190 |
|
||
| 2 2 | 2 1 | 17 | | 0.014852 |
|
||
| 3 3 | 1 1 | 18 | | -0.040190 |
|
||
| 3 3 | 2 1 | 19 | | 0.014852 |
|
||
| 5 5 | 1 2 | 26 | | 0.020144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.382357 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.382357 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.784796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.013092
|
||
|
||
Printed all double excitations greater than 0.199571
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3959
|
||
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= 0.875811
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5730363037 15.5931110265
|
||
2 0.7256707825 19.7465064714
|
||
3 0.8042345687 21.8843358447
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.648605584644216
|
||
@@ 1 2 -108.495971105896217
|
||
@@ 1 3 -108.417407319622257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6553 %
|
||
|
||
Double Excitation Contribution (+/-): 88.7817 % / 8.5629 %
|
||
|
||
||T1||/||T2|| : 0.1652
|
||
|
||
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 | 16 | | 0.086388 |
|
||
| 2 2 | 2 1 | 17 | | -0.040299 |
|
||
| 3 3 | 1 1 | 18 | | 0.086388 |
|
||
| 3 3 | 2 1 | 19 | | -0.040299 |
|
||
| 5 5 | 1 2 | 26 | | 0.087941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.905911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9201
|
||
|
||
|
||
Printed all single excitations greater than 0.032590
|
||
|
||
|
||
Printed all double excitations greater than 0.197327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.3071 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6365 % / 21.0564 %
|
||
|
||
||T1||/||T2|| : 1.8999
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | -0.863402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.106530 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.106530 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | 0.287413 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | 0.287413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.176983
|
||
|
||
|
||
Printed all double excitations greater than 0.093151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.8263 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8710 % / 40.3027 %
|
||
|
||
||T1||/||T2|| : 1.1953
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | -0.735533 |
|
||
| 5 5 | 2 2 | 27 | | 0.164368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.177900 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.177900 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.386652 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.386652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.153397
|
||
|
||
|
||
Printed all double excitations greater than 0.128334
|
||
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= 0.804235
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393887 10.718214
|
||
2 0.575864 15.670059
|
||
3 0.726845 19.778461
|
||
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= 0.726845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.395964 10.774738
|
||
2 0.578745 15.748440
|
||
3 0.581008 15.810020
|
||
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= 0.581008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399599 10.873649
|
||
2 0.583734 15.884197
|
||
3 0.585656 15.936510
|
||
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= 0.585656
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399488 10.870629
|
||
2 0.583583 15.880097
|
||
3 0.585515 15.932667
|
||
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= 0.585515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399492 10.870721
|
||
2 0.583587 15.880212
|
||
3 0.585519 15.932772
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 6 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.636123280798046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0474 % / 99.8270 %
|
||
|
||
||T1||/||T2|| : 0.0355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.024246 |
|
||
| 3 3 | 1 1 | 18 | | -0.024246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.983519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.007088
|
||
|
||
|
||
Printed all double excitations greater than 0.199874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0522 %
|
||
|
||
Double Excitation Contribution (+/-): 88.4504 % / 8.4974 %
|
||
|
||
||T1||/||T2|| : 0.1774
|
||
|
||
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 | 16 | | 0.096209 |
|
||
| 2 2 | 2 1 | 17 | | -0.041534 |
|
||
| 3 3 | 1 1 | 18 | | 0.096209 |
|
||
| 3 3 | 2 1 | 19 | | -0.041535 |
|
||
| 5 5 | 1 2 | 26 | | 0.088769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.904358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9207
|
||
|
||
|
||
Printed all single excitations greater than 0.034941
|
||
|
||
|
||
Printed all double excitations greater than 0.196924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7877 %
|
||
|
||
Double Excitation Contribution (+/-): 6.3248 % / 89.8876 %
|
||
|
||
||T1||/||T2|| : 0.1984
|
||
|
||
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 | 16 | | -0.127309 |
|
||
| 2 2 | 2 1 | 17 | | 0.051923 |
|
||
| 3 3 | 1 1 | 18 | | 0.127308 |
|
||
| 3 3 | 2 1 | 19 | | -0.051923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | -0.917254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9376
|
||
|
||
|
||
Printed all single excitations greater than 0.038924
|
||
|
||
|
||
Printed all double excitations greater than 0.196176
|
||
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= 0.583587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399538 10.871973
|
||
2 0.583649 15.881906
|
||
|
||
Converged root to diff. -0.000062 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.637992546116948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0474 % / 99.8270 %
|
||
|
||
||T1||/||T2|| : 0.0355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.024246 |
|
||
| 3 3 | 1 1 | 18 | | -0.024246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.983519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.007088
|
||
|
||
|
||
Printed all double excitations greater than 0.199874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0529 %
|
||
|
||
Double Excitation Contribution (+/-): 88.4494 % / 8.4977 %
|
||
|
||
||T1||/||T2|| : 0.1775
|
||
|
||
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 | 16 | | 0.096226 |
|
||
| 2 2 | 2 1 | 17 | | -0.041549 |
|
||
| 3 3 | 1 1 | 18 | | 0.096226 |
|
||
| 3 3 | 2 1 | 19 | | -0.041549 |
|
||
| 5 5 | 1 2 | 26 | | 0.088756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.904350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9207
|
||
|
||
|
||
Printed all single excitations greater than 0.034945
|
||
|
||
|
||
Printed all double excitations greater than 0.196923
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.399538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.403679 10.984668
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.403679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.403591 10.982262
|
||
|
||
Converged root to diff. 0.000088 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.818051171006474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0473 % / 99.8258 %
|
||
|
||
||T1||/||T2|| : 0.0356
|
||
|
||
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 | 16 | | 0.024375 |
|
||
| 3 3 | 1 1 | 18 | | -0.024375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.983477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.007124
|
||
|
||
|
||
Printed all double excitations greater than 0.199873
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
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= 0.649979
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4086838752 11.1208539497
|
||
2 0.5365016424 14.5989523214
|
||
3 0.5671857988 15.4339106902
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.812958013109679
|
||
@@ 2 2 -108.685140245925126
|
||
@@ 2 3 -108.654456089530569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.1832 %
|
||
|
||
Double Excitation Contribution : 63.8168 %
|
||
|
||
||T1||/||T2|| : 0.7530
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.594646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.600304 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.219457 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.430607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.120305
|
||
|
||
Printed all double excitations greater than 0.159771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.9921 %
|
||
|
||
Double Excitation Contribution : 61.0079 %
|
||
|
||
||T1||/||T2|| : 0.7995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.619425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.526651 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.523653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.124887
|
||
|
||
Printed all double excitations greater than 0.156215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.5046 %
|
||
|
||
Double Excitation Contribution : 81.4954 %
|
||
|
||
||T1||/||T2|| : 0.4765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | -0.425304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.447699 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.284316 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.697716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.086034
|
||
|
||
Printed all double excitations greater than 0.180550
|
||
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= 0.567186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410709 11.175970
|
||
2 0.538671 14.657970
|
||
3 0.569814 15.505435
|
||
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= 0.569814
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410647 11.174275
|
||
2 0.538607 14.656231
|
||
3 0.569735 15.503268
|
||
|
||
Converged root to diff. 0.000080 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.651907245780166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.1152 %
|
||
|
||
Double Excitation Contribution : 62.8848 %
|
||
|
||
||T1||/||T2|| : 0.7683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.602348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.596199 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.218284 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.426108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.121845
|
||
|
||
Printed all double excitations greater than 0.158600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.5062 %
|
||
|
||
Double Excitation Contribution : 60.4938 %
|
||
|
||
||T1||/||T2|| : 0.8081
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.623576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.514703 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.529747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.125708
|
||
|
||
Printed all double excitations greater than 0.155556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.5867 %
|
||
|
||
Double Excitation Contribution : 82.4133 %
|
||
|
||
||T1||/||T2|| : 0.4619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | -0.414463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.452931 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.279406 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.703582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.083873
|
||
|
||
Printed all double excitations greater than 0.181564
|
||
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= 0.538607
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411371 11.193978
|
||
2 0.539391 14.677574
|
||
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= 0.539391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411351 11.193428
|
||
2 0.539378 14.677216
|
||
|
||
Converged root to diff. 0.000013 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.682264115911096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.4542 %
|
||
|
||
Double Excitation Contribution : 62.5458 %
|
||
|
||
||T1||/||T2|| : 0.7738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.605125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.594680 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.217862 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.424479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.122400
|
||
|
||
Printed all double excitations greater than 0.158172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.6761 %
|
||
|
||
Double Excitation Contribution : 60.3239 %
|
||
|
||
||T1||/||T2|| : 0.8110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.624943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.510313 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.531904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.125978
|
||
|
||
Printed all double excitations greater than 0.155337
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.411351
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414111 11.268533
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.414111
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414057 11.267051
|
||
|
||
Converged root to diff. 0.000054 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.807585374274609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.7769 %
|
||
|
||
Double Excitation Contribution : 61.2231 %
|
||
|
||
||T1||/||T2|| : 0.7958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.615842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.588772 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.216264 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.417931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.124542
|
||
|
||
Printed all double excitations greater than 0.156490
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
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= 0.571045
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3779260934 10.2838921312
|
||
2 0.4228430262 11.5061440456
|
||
3 0.4786267170 13.0240954895
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.843715794928855
|
||
@@ 2 2 -108.798798862183745
|
||
@@ 2 3 -108.743015171351885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1251 % / 8.6258 %
|
||
|
||
||T1||/||T2|| : 3.2291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.947661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.192392 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.184263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.191049
|
||
|
||
|
||
Printed all double excitations greater than 0.059164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8790 %
|
||
|
||
Double Excitation Contribution (+/-): 19.3332 % / 76.7878 %
|
||
|
||
||T1||/||T2|| : 0.2009
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | -0.082017 |
|
||
| 6 5 | 1 2 | 16 | | -0.171271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.612670 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.431191 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.574348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.039391
|
||
|
||
|
||
Printed all double excitations greater than 0.196083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.3955 %
|
||
|
||
Double Excitation Contribution (+/-): 29.2977 % / 37.3068 %
|
||
|
||
||T1||/||T2|| : 0.7081
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.572786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.533070 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.401501 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.432509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.115578
|
||
|
||
|
||
Printed all double excitations greater than 0.163223
|
||
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= 0.478627
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.378761 10.306625
|
||
2 0.426044 11.593242
|
||
3 0.481962 13.114850
|
||
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= 0.481962
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.378747 10.306219
|
||
2 0.425931 11.590184
|
||
3 0.481848 13.111741
|
||
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= 0.481848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.378747 10.306230
|
||
2 0.425935 11.590286
|
||
3 0.481852 13.111847
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.739790352413394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1255 % / 8.2150 %
|
||
|
||
||T1||/||T2|| : 3.3151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.949797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.188236 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.177476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.191478
|
||
|
||
|
||
Printed all double excitations greater than 0.057760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6530 %
|
||
|
||
Double Excitation Contribution (+/-): 18.9637 % / 77.3832 %
|
||
|
||
||T1||/||T2|| : 0.1947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | -0.082740 |
|
||
| 6 5 | 1 2 | 16 | | -0.164283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.612588 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.426989 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.581307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.038226
|
||
|
||
|
||
Printed all double excitations greater than 0.196313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.6894 %
|
||
|
||
Double Excitation Contribution (+/-): 29.9915 % / 38.3191 %
|
||
|
||
||T1||/||T2|| : 0.6811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.557957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.539286 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.411802 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.435136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.112587
|
||
|
||
|
||
Printed all double excitations greater than 0.165300
|
||
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= 0.425935
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379200 10.318563
|
||
2 0.427767 11.640144
|
||
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= 0.427767
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379200 10.318556
|
||
2 0.427710 11.638585
|
||
|
||
Converged root to diff. 0.000057 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.793931734323394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1259 % / 7.9894 %
|
||
|
||
||T1||/||T2|| : 3.3649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.950968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.185890 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.173653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.191713
|
||
|
||
|
||
Printed all double excitations greater than 0.056975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5399 %
|
||
|
||
Double Excitation Contribution (+/-): 18.7560 % / 77.7042 %
|
||
|
||
||T1||/||T2|| : 0.1916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | -0.083174 |
|
||
| 6 5 | 1 2 | 16 | | -0.160625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.612544 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.424605 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.585027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.037629
|
||
|
||
|
||
Printed all double excitations greater than 0.196428
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.379200
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379572 10.328669
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.379572
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379572 10.328671
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.842070210236301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1262 % / 7.8128 %
|
||
|
||
||T1||/||T2|| : 3.4053
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.951882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.184038 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.170599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.191897
|
||
|
||
|
||
Printed all double excitations greater than 0.056352
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
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= 0.649979
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4086838882 11.1208543018
|
||
2 0.5365016658 14.5989529584
|
||
3 0.5671855723 15.4339045252
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.812958000168919
|
||
@@ 3 2 -108.685140222515642
|
||
@@ 3 3 -108.654456316090901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.1832 %
|
||
|
||
Double Excitation Contribution : 63.8168 %
|
||
|
||
||T1||/||T2|| : 0.7530
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.594646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.219456 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.600305 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.430606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.120305
|
||
|
||
Printed all double excitations greater than 0.159771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.9921 %
|
||
|
||
Double Excitation Contribution : 61.0079 %
|
||
|
||
||T1||/||T2|| : 0.7995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.619425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.523656 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.526649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.124887
|
||
|
||
Printed all double excitations greater than 0.156215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.5040 %
|
||
|
||
Double Excitation Contribution : 81.4960 %
|
||
|
||
||T1||/||T2|| : 0.4765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | -0.425297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.284347 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.447726 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.697693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.086033
|
||
|
||
Printed all double excitations greater than 0.180550
|
||
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= 0.567186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410709 11.175971
|
||
2 0.510448 13.889983
|
||
3 0.538671 14.657983
|
||
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= 0.538671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411370 11.193937
|
||
2 0.511405 13.916050
|
||
3 0.539389 14.677520
|
||
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= 0.539389
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411352 11.193447
|
||
2 0.511381 13.915398
|
||
3 0.539374 14.677112
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.682267923131761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.4540 %
|
||
|
||
Double Excitation Contribution : 62.5460 %
|
||
|
||
||T1||/||T2|| : 0.7738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.605124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.217865 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.594685 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.424473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.122399
|
||
|
||
Printed all double excitations greater than 0.158172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0373 %
|
||
|
||
Double Excitation Contribution : 99.9627 %
|
||
|
||
||T1||/||T2|| : 0.0193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | 0.013649 |
|
||
| 4 2 | 1 1 | 7 | | -0.013650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493187 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493186 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493185 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.003861
|
||
|
||
Printed all double excitations greater than 0.199963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.6746 %
|
||
|
||
Double Excitation Contribution : 60.3254 %
|
||
|
||
||T1||/||T2|| : 0.8110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.624932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.531898 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.510333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.125976
|
||
|
||
Printed all double excitations greater than 0.155339
|
||
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= 0.511381
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411984 11.210665
|
||
2 0.512303 13.940485
|
||
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= 0.512303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411963 11.210095
|
||
2 0.512273 13.939670
|
||
|
||
Converged root to diff. 0.000030 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.709368412219547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.7562 %
|
||
|
||
Double Excitation Contribution : 62.2438 %
|
||
|
||
||T1||/||T2|| : 0.7788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.607587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.217502 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.593335 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.422993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.122892
|
||
|
||
Printed all double excitations greater than 0.157790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0373 %
|
||
|
||
Double Excitation Contribution : 99.9627 %
|
||
|
||
||T1||/||T2|| : 0.0193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | 0.013665 |
|
||
| 4 2 | 1 1 | 7 | | -0.013665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493171 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493171 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493170 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.003865
|
||
|
||
Printed all double excitations greater than 0.199963
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.411963
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414098 11.268183
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.414098
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414054 11.266987
|
||
|
||
Converged root to diff. 0.000044 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.807587716929234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.7825 %
|
||
|
||
Double Excitation Contribution : 61.2175 %
|
||
|
||
||T1||/||T2|| : 0.7959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.615886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.216242 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.588745 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.417927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.124551
|
||
|
||
Printed all double excitations greater than 0.156483
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
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= 0.571044
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3779261004 10.2838923199
|
||
2 0.4228430220 11.5061439309
|
||
3 0.4786267212 13.0240956026
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.843715787995322
|
||
@@ 3 2 -108.798798866402024
|
||
@@ 3 3 -108.743015167197996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1251 % / 8.6258 %
|
||
|
||
||T1||/||T2|| : 3.2291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.947661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.192400 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.184255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.191049
|
||
|
||
|
||
Printed all double excitations greater than 0.059164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8790 %
|
||
|
||
Double Excitation Contribution (+/-): 19.3332 % / 76.7878 %
|
||
|
||
||T1||/||T2|| : 0.2009
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.082016 |
|
||
| 7 5 | 1 2 | 16 | | 0.171272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.612624 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.431191 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.574395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.039391
|
||
|
||
|
||
Printed all double excitations greater than 0.196083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.3955 %
|
||
|
||
Double Excitation Contribution (+/-): 29.2978 % / 37.3068 %
|
||
|
||
||T1||/||T2|| : 0.7081
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.572786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.401731 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.533070 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.432278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.115578
|
||
|
||
|
||
Printed all double excitations greater than 0.163223
|
||
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= 0.478627
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.378762 10.306625
|
||
2 0.426044 11.593242
|
||
3 0.481962 13.114850
|
||
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= 0.481962
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.378747 10.306219
|
||
2 0.425931 11.590184
|
||
3 0.481848 13.111740
|
||
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= 0.481848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.378747 10.306231
|
||
2 0.425935 11.590286
|
||
3 0.481852 13.111847
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.739790370510747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1255 % / 8.2150 %
|
||
|
||
||T1||/||T2|| : 3.3151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.949797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.188238 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.177474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.191478
|
||
|
||
|
||
Printed all double excitations greater than 0.057760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6530 %
|
||
|
||
Double Excitation Contribution (+/-): 18.9638 % / 77.3832 %
|
||
|
||
||T1||/||T2|| : 0.1947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.082740 |
|
||
| 7 5 | 1 2 | 16 | | 0.164282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.612564 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.426989 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.581331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.038226
|
||
|
||
|
||
Printed all double excitations greater than 0.196313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.6894 %
|
||
|
||
Double Excitation Contribution (+/-): 29.9915 % / 38.3192 %
|
||
|
||
||T1||/||T2|| : 0.6811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.557956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.412058 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.539286 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.434880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.112587
|
||
|
||
|
||
Printed all double excitations greater than 0.165301
|
||
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= 0.425935
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379200 10.318563
|
||
2 0.427767 11.640144
|
||
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= 0.427767
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379200 10.318556
|
||
2 0.427710 11.638585
|
||
|
||
Converged root to diff. 0.000057 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.793931733825559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1259 % / 7.9894 %
|
||
|
||
||T1||/||T2|| : 3.3649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.950968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.185889 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.173654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.191713
|
||
|
||
|
||
Printed all double excitations greater than 0.056975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5399 %
|
||
|
||
Double Excitation Contribution (+/-): 18.7560 % / 77.7042 %
|
||
|
||
||T1||/||T2|| : 0.1916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.083174 |
|
||
| 7 5 | 1 2 | 16 | | 0.160625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.612539 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.424605 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.585032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.037629
|
||
|
||
|
||
Printed all double excitations greater than 0.196428
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.379200
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379572 10.328670
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.379572
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379572 10.328671
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.842070204538445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1262 % / 7.8128 %
|
||
|
||
||T1||/||T2|| : 3.4053
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.951882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.184038 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.170599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.191897
|
||
|
||
|
||
Printed all double excitations greater than 0.056352
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
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= 0.622842
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4722875006 12.8515966359
|
||
2 0.5293430345 14.4041566896
|
||
3 0.5477866487 14.9060329617
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.749354387771817
|
||
@@ 4 2 -108.692298853894982
|
||
@@ 4 3 -108.673855239698213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.493859 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.493859 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.493859 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.493859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0763 %
|
||
|
||
Double Excitation Contribution : 99.9237 %
|
||
|
||
||T1||/||T2|| : 0.0276
|
||
|
||
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 | 6 | | 0.012935 |
|
||
| 2 3 | 2 1 | 7 | | -0.005943 |
|
||
| 3 2 | 1 1 | 4 | | 0.012935 |
|
||
| 3 2 | 2 1 | 5 | | -0.005943 |
|
||
| 4 1 | 1 3 | 3 | | 0.018706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.619460 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.239711 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.485969 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.239711 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.485969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.005523
|
||
|
||
Printed all double excitations greater than 0.199924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2373 %
|
||
|
||
Double Excitation Contribution : 99.7627 %
|
||
|
||
||T1||/||T2|| : 0.0488
|
||
|
||
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 | 6 | | -0.029192 |
|
||
| 2 3 | 2 1 | 7 | | 0.011953 |
|
||
| 3 2 | 1 1 | 4 | | -0.029192 |
|
||
| 3 2 | 2 1 | 5 | | 0.011953 |
|
||
| 4 1 | 1 3 | 3 | | -0.017221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.566290 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.496233 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.245671 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.496233 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.245671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.009743
|
||
|
||
Printed all double excitations greater than 0.199763
|
||
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= 0.547787
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.473930 12.896278
|
||
2 0.532331 14.485468
|
||
3 0.549857 14.962359
|
||
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= 0.549857
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.473885 12.895070
|
||
2 0.532252 14.483305
|
||
3 0.549800 14.960831
|
||
|
||
Converged root to diff. 0.000056 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.671841458403676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.493853 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.493853 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.493853 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.493853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0740 %
|
||
|
||
Double Excitation Contribution : 99.9260 %
|
||
|
||
||T1||/||T2|| : 0.0272
|
||
|
||
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 | 6 | | 0.012889 |
|
||
| 2 3 | 2 1 | 7 | | -0.005845 |
|
||
| 3 2 | 1 1 | 4 | | 0.012889 |
|
||
| 3 2 | 2 1 | 5 | | -0.005845 |
|
||
| 4 1 | 1 3 | 3 | | 0.018247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.601584 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.248697 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.492722 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.248697 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.492722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.005442
|
||
|
||
Printed all double excitations greater than 0.199926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2582 %
|
||
|
||
Double Excitation Contribution : 99.7418 %
|
||
|
||
||T1||/||T2|| : 0.0509
|
||
|
||
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 | 6 | | -0.030624 |
|
||
| 2 3 | 2 1 | 7 | | 0.012467 |
|
||
| 3 2 | 1 1 | 4 | | -0.030624 |
|
||
| 3 2 | 2 1 | 5 | | 0.012467 |
|
||
| 4 1 | 1 3 | 3 | | -0.017582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.575376 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.497234 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.232474 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.497234 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.232474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.010163
|
||
|
||
Printed all double excitations greater than 0.199742
|
||
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= 0.532252
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474260 12.905268
|
||
2 0.532922 14.501555
|
||
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= 0.532922
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474246 12.904881
|
||
2 0.532897 14.500878
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.688744409884166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.493852 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.493852 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.493852 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.493852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0737 %
|
||
|
||
Double Excitation Contribution : 99.9263 %
|
||
|
||
||T1||/||T2|| : 0.0272
|
||
|
||
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 | 6 | | 0.012910 |
|
||
| 2 3 | 2 1 | 7 | | -0.005839 |
|
||
| 3 2 | 1 1 | 4 | | 0.012910 |
|
||
| 3 2 | 2 1 | 5 | | -0.005839 |
|
||
| 4 1 | 1 3 | 3 | | 0.018140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.597426 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.250436 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494389 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.250436 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.494389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.005430
|
||
|
||
Printed all double excitations greater than 0.199926
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.474246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475467 12.938123
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.475467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475442 12.937441
|
||
|
||
Converged root to diff. 0.000025 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.746199666889680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.493848 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.493848 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.493848 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.493848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
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= 0.614076
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3988050327 10.8520369691
|
||
2 0.4506587509 12.2630484176
|
||
3 0.5177073785 14.0875343853
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.822836855675462
|
||
@@ 4 2 -108.770983137480371
|
||
@@ 4 3 -108.703934509832933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0474 % / 99.8272 %
|
||
|
||
||T1||/||T2|| : 0.0354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.024231 |
|
||
| 3 2 | 1 1 | 4 | | 0.024231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.493529 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.489996 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.493529 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.489996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.007084
|
||
|
||
|
||
Printed all double excitations greater than 0.199875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3490 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1445 % / 99.5064 %
|
||
|
||
||T1||/||T2|| : 0.0592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.040124 |
|
||
| 3 2 | 1 1 | 4 | | -0.040124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.475425 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.494317 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.475425 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.494317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.011816
|
||
|
||
|
||
Printed all double excitations greater than 0.199651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4895 % / 99.3495 %
|
||
|
||
||T1||/||T2|| : 0.0402
|
||
|
||
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 | 6 | | 0.025597 |
|
||
| 2 3 | 2 1 | 7 | | -0.012233 |
|
||
| 3 2 | 1 1 | 4 | | -0.025597 |
|
||
| 3 2 | 2 1 | 5 | | 0.012233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.217459 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.928647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
|
||
Printed all single excitations greater than 0.008024
|
||
|
||
|
||
Printed all double excitations greater than 0.199839
|
||
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= 0.517707
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401074 10.913777
|
||
2 0.453530 12.341175
|
||
3 0.521515 14.191158
|
||
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= 0.521515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.400987 10.911402
|
||
2 0.453421 12.338206
|
||
3 0.521371 14.187216
|
||
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= 0.521371
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.400990 10.911492
|
||
2 0.453425 12.338318
|
||
3 0.521376 14.187366
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.700265758069420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1258 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0473 % / 99.8269 %
|
||
|
||
||T1||/||T2|| : 0.0355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.024270 |
|
||
| 3 2 | 1 1 | 4 | | 0.024270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.493572 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.489933 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.493572 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.489933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.007094
|
||
|
||
|
||
Printed all double excitations greater than 0.199874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1425 % / 99.5017 %
|
||
|
||
||T1||/||T2|| : 0.0598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.040501 |
|
||
| 3 2 | 1 1 | 4 | | -0.040501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.477379 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.493709 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.477379 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.493709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.011931
|
||
|
||
|
||
Printed all double excitations greater than 0.199644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1636 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5005 % / 99.3359 %
|
||
|
||
||T1||/||T2|| : 0.0405
|
||
|
||
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 | 6 | | 0.025838 |
|
||
| 2 3 | 2 1 | 7 | | -0.012255 |
|
||
| 3 2 | 1 1 | 4 | | -0.025838 |
|
||
| 3 2 | 2 1 | 5 | | 0.012255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.218926 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.929695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
|
||
Printed all single excitations greater than 0.008088
|
||
|
||
|
||
Printed all double excitations greater than 0.199836
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.453425
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.402514 10.952961
|
||
2 0.455322 12.389935
|
||
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= 0.455322
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.402472 10.951824
|
||
2 0.455271 12.388545
|
||
|
||
Converged root to diff. 0.000051 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.766371215679939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1263 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0473 % / 99.8264 %
|
||
|
||
||T1||/||T2|| : 0.0356
|
||
|
||
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 | 6 | | 0.024315 |
|
||
| 3 2 | 1 1 | 4 | | 0.024315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.493632 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.489858 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.493632 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.489858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.007107
|
||
|
||
|
||
Printed all double excitations greater than 0.199874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3605 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1412 % / 99.4983 %
|
||
|
||
||T1||/||T2|| : 0.0602
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.040756 |
|
||
| 3 2 | 1 1 | 4 | | -0.040756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.478631 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.493266 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.478631 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.493266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.012009
|
||
|
||
|
||
Printed all double excitations greater than 0.199639
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.402472
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.403616 10.982959
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.403616
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.403592 10.982294
|
||
|
||
Converged root to diff. 0.000024 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.818049989950723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1266 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0473 % / 99.8260 %
|
||
|
||
||T1||/||T2|| : 0.0356
|
||
|
||
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 | 6 | | 0.024353 |
|
||
| 3 2 | 1 1 | 4 | | 0.024353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.493690 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.489789 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.493690 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.489789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.007118
|
||
|
||
|
||
Printed all double excitations greater than 0.199873
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1907
|
||
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= 0.722340
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2550870477 6.9412716615
|
||
2 0.3987055762 10.8493306193
|
||
3 0.6902867663 18.7836584126
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.966554840672046
|
||
@@ 5 2 -108.822936312202174
|
||
@@ 5 3 -108.531355122064284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3031 %
|
||
|
||
Double Excitation Contribution : 3.6969 %
|
||
|
||
||T1||/||T2|| : 5.1039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.691326 |
|
||
| 7 3 | 1 1 | 22 | | 0.691326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040585 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040585 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.062008 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.064429 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.062008 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.064429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.196268
|
||
|
||
Printed all double excitations greater than 0.038455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8994 %
|
||
|
||
Double Excitation Contribution : 3.1006 %
|
||
|
||
||T1||/||T2|| : 5.5904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | -0.345373 |
|
||
| 6 2 | 1 1 | 19 | | 0.634093 |
|
||
| 7 3 | 1 1 | 22 | | 0.634093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.039563 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.039563 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.061135 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.061135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.196875
|
||
|
||
Printed all double excitations greater than 0.035217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7836 %
|
||
|
||
Double Excitation Contribution : 9.2164 %
|
||
|
||
||T1||/||T2|| : 3.1385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.885930 |
|
||
| 6 2 | 1 1 | 19 | | 0.205909 |
|
||
| 7 3 | 1 1 | 22 | | 0.205909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.069112 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.061685 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.106459 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.106459 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.101881 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.077837 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.101881 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.077837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.190561
|
||
|
||
Printed all double excitations greater than 0.060717
|
||
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= 0.690287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255741 6.959067
|
||
2 0.400682 10.903125
|
||
3 0.690824 18.798268
|
||
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= 0.690824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255731 6.958786
|
||
2 0.400652 10.902307
|
||
3 0.690815 18.798043
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.530826510778581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3049 %
|
||
|
||
Double Excitation Contribution : 3.6951 %
|
||
|
||
||T1||/||T2|| : 5.1052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.691319 |
|
||
| 7 3 | 1 1 | 22 | | 0.691319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040578 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040578 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.061910 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.064230 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.061910 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.064230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.196270
|
||
|
||
Printed all double excitations greater than 0.038445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8907 %
|
||
|
||
Double Excitation Contribution : 3.1093 %
|
||
|
||
||T1||/||T2|| : 5.5823
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | -0.348515 |
|
||
| 6 2 | 1 1 | 19 | | 0.633118 |
|
||
| 7 3 | 1 1 | 22 | | 0.633118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.039685 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.039685 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.061094 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.061094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.196866
|
||
|
||
Printed all double excitations greater than 0.035266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8270 %
|
||
|
||
Double Excitation Contribution : 9.1730 %
|
||
|
||
||T1||/||T2|| : 3.1467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.885344 |
|
||
| 6 2 | 1 1 | 19 | | 0.207360 |
|
||
| 7 3 | 1 1 | 22 | | 0.207360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.069070 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.061549 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.106246 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.106246 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.101274 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.077712 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.101274 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.077712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.190606
|
||
|
||
Printed all double excitations greater than 0.060574
|
||
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= 0.400652
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.260629 7.092082
|
||
2 0.414466 11.278205
|
||
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= 0.414466
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.260432 7.086704
|
||
2 0.413939 11.263847
|
||
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= 0.413939
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.260439 7.086905
|
||
2 0.413958 11.264357
|
||
|
||
Converged root to diff. -0.000019 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.807684354894434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3222 %
|
||
|
||
Double Excitation Contribution : 3.6778 %
|
||
|
||
||T1||/||T2|| : 5.1176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.691282 |
|
||
| 7 3 | 1 1 | 22 | | 0.691282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.039468 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040530 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040530 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.039468 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.061229 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.062627 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.061229 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.062627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.196288
|
||
|
||
Printed all double excitations greater than 0.038355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8325 %
|
||
|
||
Double Excitation Contribution : 3.1675 %
|
||
|
||
||T1||/||T2|| : 5.5290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | -0.370912 |
|
||
| 6 2 | 1 1 | 19 | | 0.625945 |
|
||
| 7 3 | 1 1 | 22 | | 0.625945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.040550 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.040550 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.060667 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.060667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.196807
|
||
|
||
Printed all double excitations greater than 0.035595
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.260439
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262500 7.142997
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.262500
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262475 7.142321
|
||
|
||
Converged root to diff. 0.000025 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.959166413816149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3304 %
|
||
|
||
Double Excitation Contribution : 3.6696 %
|
||
|
||
||T1||/||T2|| : 5.1236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.691269 |
|
||
| 7 3 | 1 1 | 22 | | 0.691269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.040244 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040495 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040495 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.040244 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.060901 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.061937 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.060901 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.061937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.196296
|
||
|
||
Printed all double excitations greater than 0.038312
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3780
|
||
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= 0.558236
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1453099721 3.9540854800
|
||
2 0.1972055325 5.3662355121
|
||
3 0.5515315268 15.0079362806
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.076331916268671
|
||
@@ 5 2 -109.024436355893613
|
||
@@ 5 3 -108.670110361519406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1338 % / 0.3931 %
|
||
|
||
||T1||/||T2|| : 13.7406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.698724 |
|
||
| 7 3 | 1 1 | 22 | | 0.698724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016569 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199472
|
||
|
||
|
||
Printed all double excitations greater than 0.014517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4472 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0854 % / 0.4675 %
|
||
|
||
||T1||/||T2|| : 13.4120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.700690 |
|
||
| 7 3 | 1 1 | 22 | | 0.700690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.015034 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.015034 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016948 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199446
|
||
|
||
|
||
Printed all double excitations greater than 0.014871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5107 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2435 % / 2.2457 %
|
||
|
||
||T1||/||T2|| : 6.2588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.960956 |
|
||
| 5 1 | 2 3 | 14 | | -0.203386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.048940 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.048940 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.068624 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.068624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.197495
|
||
|
||
|
||
Printed all double excitations greater than 0.031555
|
||
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= 0.551532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145345 3.955050
|
||
2 0.197284 5.368371
|
||
3 0.551546 15.008328
|
||
|
||
Converged root to diff. -0.000014 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.670095975133648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1338 % / 0.3931 %
|
||
|
||
||T1||/||T2|| : 13.7406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.698724 |
|
||
| 7 3 | 1 1 | 22 | | 0.698724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016569 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199472
|
||
|
||
|
||
Printed all double excitations greater than 0.014517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4472 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0854 % / 0.4675 %
|
||
|
||
||T1||/||T2|| : 13.4120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.700690 |
|
||
| 7 3 | 1 1 | 22 | | 0.700690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.015034 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.015034 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016948 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199446
|
||
|
||
|
||
Printed all double excitations greater than 0.014871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5107 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2435 % / 2.2457 %
|
||
|
||
||T1||/||T2|| : 6.2588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.960957 |
|
||
| 5 1 | 2 3 | 14 | | -0.203386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.048940 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.048940 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.068624 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.068624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.197495
|
||
|
||
|
||
Printed all double excitations greater than 0.031555
|
||
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= 0.197284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147066 4.001868
|
||
2 0.200813 5.464404
|
||
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= 0.200813
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147053 4.001505
|
||
2 0.200785 5.463633
|
||
|
||
Converged root to diff. 0.000028 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.020857074673032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4768 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1333 % / 0.3899 %
|
||
|
||
||T1||/||T2|| : 13.7888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.698620 |
|
||
| 7 3 | 1 1 | 22 | | 0.698620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016368 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199476
|
||
|
||
|
||
Printed all double excitations greater than 0.014467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4471 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0843 % / 0.4686 %
|
||
|
||
||T1||/||T2|| : 13.4113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.700591 |
|
||
| 7 3 | 1 1 | 22 | | 0.700591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014954 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014954 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016796 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.199446
|
||
|
||
|
||
Printed all double excitations greater than 0.014872
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.147053
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147273 4.007490
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.147273
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147272 4.007469
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.074370120239678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1332 % / 0.3895 %
|
||
|
||
||T1||/||T2|| : 13.7957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.698610 |
|
||
| 7 3 | 1 1 | 22 | | 0.698610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016347 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199477
|
||
|
||
|
||
Printed all double excitations greater than 0.014459
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
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= 0.739802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2516615111 6.8480580694
|
||
2 0.6067237435 16.5097928941
|
||
3 0.6734965192 18.3267725492
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.969980377255666
|
||
@@ 6 2 -108.614918144838470
|
||
@@ 6 3 -108.548145369112135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0197 %
|
||
|
||
Double Excitation Contribution : 6.9803 %
|
||
|
||
||T1||/||T2|| : 3.6505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.958959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.071218 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.164749 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.099692 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.066914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.192893
|
||
|
||
Printed all double excitations greater than 0.052841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3053 %
|
||
|
||
Double Excitation Contribution : 11.6947 %
|
||
|
||
||T1||/||T2|| : 2.7479
|
||
|
||
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 | 10 | | 0.899637 |
|
||
| 6 1 | 1 2 | 4 | | 0.197230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.246259 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.090132 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.108155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.187942
|
||
|
||
Printed all double excitations greater than 0.068395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.1230 %
|
||
|
||
Double Excitation Contribution : 64.8770 %
|
||
|
||
||T1||/||T2|| : 0.7358
|
||
|
||
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 | 10 | | -0.314503 |
|
||
| 6 1 | 1 2 | 4 | | 0.474943 |
|
||
| 6 1 | 1 3 | 7 | | -0.120116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.576139 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.210506 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.472273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.118529
|
||
|
||
Printed all double excitations greater than 0.161092
|
||
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= 0.673497
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252216 6.863146
|
||
2 0.607810 16.539355
|
||
3 0.675864 18.391205
|
||
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= 0.675864
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252197 6.862642
|
||
2 0.607774 16.538360
|
||
3 0.675784 18.389016
|
||
|
||
Converged root to diff. 0.000080 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.545857958379273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0529 %
|
||
|
||
Double Excitation Contribution : 6.9471 %
|
||
|
||
||T1||/||T2|| : 3.6598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.959128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.070920 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.164338 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.099418 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.066712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.192928
|
||
|
||
Printed all double excitations greater than 0.052715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6483 %
|
||
|
||
Double Excitation Contribution : 11.3517 %
|
||
|
||
||T1||/||T2|| : 2.7945
|
||
|
||
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 | 10 | | 0.901976 |
|
||
| 6 1 | 1 2 | 4 | | 0.194807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.241174 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.090226 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.105041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.188306
|
||
|
||
Printed all double excitations greater than 0.067385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.1692 %
|
||
|
||
Double Excitation Contribution : 64.8308 %
|
||
|
||
||T1||/||T2|| : 0.7365
|
||
|
||
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 | 10 | | -0.307906 |
|
||
| 6 1 | 1 2 | 4 | | 0.479584 |
|
||
| 6 1 | 1 3 | 7 | | -0.120893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.576181 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.209576 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.472121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.118607
|
||
|
||
Printed all double excitations greater than 0.161035
|
||
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= 0.607774
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252732 6.877185
|
||
2 0.608803 16.566364
|
||
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= 0.608803
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252724 6.876982
|
||
2 0.608788 16.565955
|
||
|
||
Converged root to diff. 0.000015 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.612854218138310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0859 %
|
||
|
||
Double Excitation Contribution : 6.9141 %
|
||
|
||
||T1||/||T2|| : 3.6692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.959296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.070636 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.163926 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.099134 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.066516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.192962
|
||
|
||
Printed all double excitations greater than 0.052589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9689 %
|
||
|
||
Double Excitation Contribution : 11.0311 %
|
||
|
||
||T1||/||T2|| : 2.8399
|
||
|
||
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 | 10 | | 0.904176 |
|
||
| 6 1 | 1 2 | 4 | | 0.192468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.236317 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.090270 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.102031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.188647
|
||
|
||
Printed all double excitations greater than 0.066426
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.252724
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255073 6.940876
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.255073
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255060 6.940535
|
||
|
||
Converged root to diff. 0.000013 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.966581895634548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2355 %
|
||
|
||
Double Excitation Contribution : 6.7645 %
|
||
|
||
||T1||/||T2|| : 3.7126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.960052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.069393 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.162031 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.097791 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.065640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.193117
|
||
|
||
Printed all double excitations greater than 0.052017
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
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= 0.715924
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2052417195 5.5849112855
|
||
2 0.5589247717 15.2091167063
|
||
3 0.6285385148 17.1034030158
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.016400168846047
|
||
@@ 6 2 -108.662717116686281
|
||
@@ 6 3 -108.593103373599035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5907 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2503 % / 1.1590 %
|
||
|
||
||T1||/||T2|| : 8.3640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.986423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033220 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.059510 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028819 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198586
|
||
|
||
|
||
Printed all double excitations greater than 0.023743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1380 % / 1.5958 %
|
||
|
||
||T1||/||T2|| : 7.5283
|
||
|
||
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 | 10 | | 0.955388 |
|
||
| 5 2 | 2 1 | 11 | | -0.198665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.077625 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.054367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.198259
|
||
|
||
|
||
Printed all double excitations greater than 0.026335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.3019 %
|
||
|
||
Double Excitation Contribution (+/-): 15.0970 % / 70.6012 %
|
||
|
||
||T1||/||T2|| : 0.4085
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | -0.088860 |
|
||
| 5 2 | 1 1 | 10 | | -0.119527 |
|
||
| 6 1 | 1 2 | 4 | | 0.334542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.531880 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.378301 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.611545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.075636
|
||
|
||
|
||
Printed all double excitations greater than 0.185147
|
||
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= 0.628539
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.205978 5.604951
|
||
2 0.560025 15.239062
|
||
3 0.632048 17.198901
|
||
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= 0.632048
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.205955 5.604317
|
||
2 0.559988 15.238057
|
||
3 0.631915 17.195292
|
||
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= 0.631915
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.205956 5.604341
|
||
2 0.559990 15.238095
|
||
3 0.631920 17.195424
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.589721679167951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5967 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2489 % / 1.1544 %
|
||
|
||
||T1||/||T2|| : 8.3821
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.986427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033313 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.059340 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028734 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198592
|
||
|
||
|
||
Printed all double excitations greater than 0.023692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1356 % / 1.5499 %
|
||
|
||
||T1||/||T2|| : 7.6376
|
||
|
||
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 | 10 | | 0.955439 |
|
||
| 5 2 | 2 1 | 11 | | -0.199121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.075563 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.025986 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.053688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198307
|
||
|
||
|
||
Printed all double excitations greater than 0.025965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.5667 %
|
||
|
||
Double Excitation Contribution (+/-): 14.8546 % / 70.5786 %
|
||
|
||
||T1||/||T2|| : 0.4129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | -0.089147 |
|
||
| 5 2 | 1 1 | 10 | | -0.110007 |
|
||
| 6 1 | 1 2 | 4 | | 0.341712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.529841 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.375189 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.613584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.076333
|
||
|
||
|
||
Printed all double excitations greater than 0.184860
|
||
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= 0.559990
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206508 5.619368
|
||
2 0.560818 15.260642
|
||
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= 0.560818
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206503 5.619231
|
||
2 0.560810 15.260429
|
||
|
||
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 -108.660831442460065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6011 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2478 % / 1.1510 %
|
||
|
||
||T1||/||T2|| : 8.3956
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.986430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033382 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.059210 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028668 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198596
|
||
|
||
|
||
Printed all double excitations greater than 0.023655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1335 % / 1.5169 %
|
||
|
||
||T1||/||T2|| : 7.7195
|
||
|
||
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 | 10 | | 0.955480 |
|
||
| 5 2 | 2 1 | 11 | | -0.199426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.074061 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.025825 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.053159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198343
|
||
|
||
|
||
Printed all double excitations greater than 0.025694
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.206503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.208760 5.680660
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.208760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.208751 5.680398
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.012891078783881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2431 % / 1.1337 %
|
||
|
||
||T1||/||T2|| : 8.4637
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.986460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033567 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.058519 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028363 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198618
|
||
|
||
|
||
Printed all double excitations greater than 0.023467
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
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= 0.739802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2516615111 6.8480580694
|
||
2 0.6067237435 16.5097928941
|
||
3 0.6734965192 18.3267725492
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.969980377255652
|
||
@@ 7 2 -108.614918144838470
|
||
@@ 7 3 -108.548145369112135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0197 %
|
||
|
||
Double Excitation Contribution : 6.9803 %
|
||
|
||
||T1||/||T2|| : 3.6505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.958959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.071218 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.164749 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.099692 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.192893
|
||
|
||
Printed all double excitations greater than 0.052841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3053 %
|
||
|
||
Double Excitation Contribution : 11.6947 %
|
||
|
||
||T1||/||T2|| : 2.7479
|
||
|
||
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 | 11 | | 0.899637 |
|
||
| 7 1 | 1 2 | 4 | | 0.197230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.246259 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.108155 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.090132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.187942
|
||
|
||
Printed all double excitations greater than 0.068395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.1230 %
|
||
|
||
Double Excitation Contribution : 64.8770 %
|
||
|
||
||T1||/||T2|| : 0.7358
|
||
|
||
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 | 11 | | -0.314503 |
|
||
| 7 1 | 1 2 | 4 | | 0.474943 |
|
||
| 7 1 | 1 3 | 7 | | -0.120116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.576139 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.210506 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.472273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.118529
|
||
|
||
Printed all double excitations greater than 0.161092
|
||
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= 0.673497
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252216 6.863146
|
||
2 0.607810 16.539355
|
||
3 0.675864 18.391205
|
||
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= 0.675864
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252197 6.862642
|
||
2 0.607774 16.538360
|
||
3 0.675784 18.389016
|
||
|
||
Converged root to diff. 0.000080 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.545857958379273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0529 %
|
||
|
||
Double Excitation Contribution : 6.9471 %
|
||
|
||
||T1||/||T2|| : 3.6598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.959128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.070920 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.164338 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.099418 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.192928
|
||
|
||
Printed all double excitations greater than 0.052715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6483 %
|
||
|
||
Double Excitation Contribution : 11.3517 %
|
||
|
||
||T1||/||T2|| : 2.7945
|
||
|
||
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 | 11 | | 0.901976 |
|
||
| 7 1 | 1 2 | 4 | | 0.194807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.241174 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.105041 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.090226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.188306
|
||
|
||
Printed all double excitations greater than 0.067385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.1692 %
|
||
|
||
Double Excitation Contribution : 64.8308 %
|
||
|
||
||T1||/||T2|| : 0.7365
|
||
|
||
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 | 11 | | -0.307906 |
|
||
| 7 1 | 1 2 | 4 | | 0.479584 |
|
||
| 7 1 | 1 3 | 7 | | -0.120893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.576181 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.209576 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.472121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.118607
|
||
|
||
Printed all double excitations greater than 0.161035
|
||
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= 0.607774
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252732 6.877185
|
||
2 0.608803 16.566364
|
||
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= 0.608803
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252724 6.876982
|
||
2 0.608788 16.565955
|
||
|
||
Converged root to diff. 0.000015 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.612854218138310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0859 %
|
||
|
||
Double Excitation Contribution : 6.9141 %
|
||
|
||
||T1||/||T2|| : 3.6692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.959296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.070636 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.163926 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.099134 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.192962
|
||
|
||
Printed all double excitations greater than 0.052589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9689 %
|
||
|
||
Double Excitation Contribution : 11.0311 %
|
||
|
||
||T1||/||T2|| : 2.8399
|
||
|
||
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 | 11 | | 0.904176 |
|
||
| 7 1 | 1 2 | 4 | | 0.192468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.236317 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.102031 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.090270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.188647
|
||
|
||
Printed all double excitations greater than 0.066426
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.252724
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255073 6.940876
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.255073
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255060 6.940535
|
||
|
||
Converged root to diff. 0.000013 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.966581895634548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2355 %
|
||
|
||
Double Excitation Contribution : 6.7645 %
|
||
|
||
||T1||/||T2|| : 3.7126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.960052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.069393 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.162031 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.097791 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.065640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.193117
|
||
|
||
Printed all double excitations greater than 0.052017
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
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= 0.715924
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2052417195 5.5849112855
|
||
2 0.5589247717 15.2091167063
|
||
3 0.6285385148 17.1034030158
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.016400168846047
|
||
@@ 7 2 -108.662717116686281
|
||
@@ 7 3 -108.593103373599035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5907 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2503 % / 1.1590 %
|
||
|
||
||T1||/||T2|| : 8.3640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.986423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033220 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028819 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.059510 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198586
|
||
|
||
|
||
Printed all double excitations greater than 0.023743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1380 % / 1.5958 %
|
||
|
||
||T1||/||T2|| : 7.5283
|
||
|
||
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 | 11 | | 0.955388 |
|
||
| 5 3 | 2 1 | 12 | | -0.198665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.077625 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.054367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.198259
|
||
|
||
|
||
Printed all double excitations greater than 0.026335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.3019 %
|
||
|
||
Double Excitation Contribution (+/-): 15.0970 % / 70.6012 %
|
||
|
||
||T1||/||T2|| : 0.4085
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | -0.088860 |
|
||
| 5 3 | 1 1 | 11 | | -0.119527 |
|
||
| 7 1 | 1 2 | 4 | | 0.334542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.531880 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.378301 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.611545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.075636
|
||
|
||
|
||
Printed all double excitations greater than 0.185147
|
||
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= 0.628539
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.205978 5.604951
|
||
2 0.560025 15.239062
|
||
3 0.632048 17.198901
|
||
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= 0.632048
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.205955 5.604317
|
||
2 0.559988 15.238057
|
||
3 0.631915 17.195292
|
||
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= 0.631915
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.205956 5.604341
|
||
2 0.559990 15.238095
|
||
3 0.631920 17.195424
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.589721679167951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5967 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2489 % / 1.1544 %
|
||
|
||
||T1||/||T2|| : 8.3821
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.986427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033313 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028734 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.059340 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198592
|
||
|
||
|
||
Printed all double excitations greater than 0.023692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1356 % / 1.5499 %
|
||
|
||
||T1||/||T2|| : 7.6376
|
||
|
||
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 | 11 | | 0.955439 |
|
||
| 5 3 | 2 1 | 12 | | -0.199121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.075563 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.025986 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.053688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198307
|
||
|
||
|
||
Printed all double excitations greater than 0.025965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.5667 %
|
||
|
||
Double Excitation Contribution (+/-): 14.8546 % / 70.5786 %
|
||
|
||
||T1||/||T2|| : 0.4129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | -0.089147 |
|
||
| 5 3 | 1 1 | 11 | | -0.110007 |
|
||
| 7 1 | 1 2 | 4 | | 0.341712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.529841 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.375189 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.613584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.076333
|
||
|
||
|
||
Printed all double excitations greater than 0.184860
|
||
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= 0.559990
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206508 5.619368
|
||
2 0.560818 15.260642
|
||
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= 0.560818
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206503 5.619231
|
||
2 0.560810 15.260429
|
||
|
||
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 -108.660831442460065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6011 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2478 % / 1.1510 %
|
||
|
||
||T1||/||T2|| : 8.3956
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.986430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033382 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028668 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.059210 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198596
|
||
|
||
|
||
Printed all double excitations greater than 0.023655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1335 % / 1.5169 %
|
||
|
||
||T1||/||T2|| : 7.7195
|
||
|
||
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 | 11 | | 0.955480 |
|
||
| 5 3 | 2 1 | 12 | | -0.199426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.074061 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.025825 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.053159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198343
|
||
|
||
|
||
Printed all double excitations greater than 0.025694
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.206503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.208760 5.680660
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.208760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.208751 5.680398
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.012891078783881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2431 % / 1.1337 %
|
||
|
||
||T1||/||T2|| : 8.4637
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.986460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033567 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028363 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.058519 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198618
|
||
|
||
|
||
Printed all double excitations greater than 0.023467
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
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= 0.950183
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2317661173 6.3066768639
|
||
2 0.2494853252 6.7888410386
|
||
3 0.8271022359 22.5065967216
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.989875771085806
|
||
@@ 8 2 -108.972156563161761
|
||
@@ 8 3 -108.394539652470044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9802 %
|
||
|
||
Double Excitation Contribution : 2.0198 %
|
||
|
||
||T1||/||T2|| : 6.9649
|
||
|
||
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 | 7 | | -0.696894 |
|
||
| 7 2 | 1 1 | 4 | | 0.696894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006796 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006796 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010628 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010628 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.005718 |
|
||
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007189 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.005718 |
|
||
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007189 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014735 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.008059 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014735 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.008059 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012428 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006556 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.022610 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.011659 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.021651 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.016555 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014513 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016580 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015815 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012428 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006556 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.021651 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.016555 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.022610 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.011659 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014513 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015815 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016580 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.008549 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.008549 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022312 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006263 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022312 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009064 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005907 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006856 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011227 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008496 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013137 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011227 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006079 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013362 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006801 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006839 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013362 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023915 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007981 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006839 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023915 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006801 |
|
||
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006623 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008760 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006263 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022312 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022312 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009064 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005907 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006856 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008496 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013137 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011227 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011227 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006801 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006079 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013362 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006839 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013362 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007981 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023915 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006801 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006839 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023915 |
|
||
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006623 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008760 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012428 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.007526 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.008512 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014513 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006125 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.005854 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.014238 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006556 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.011767 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008744 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.020001 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009159 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006981 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007547 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.006566 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.013408 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006498 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020766 |
|
||
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006166 |
|
||
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.005934 |
|
||
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006450 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006556 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.007526 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.008512 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.006566 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012428 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.013408 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.005854 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.011767 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008744 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020766 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009159 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006981 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007547 |
|
||
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006450 |
|
||
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.005934 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006498 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014513 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.020001 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006125 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.014238 |
|
||
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.197970
|
||
|
||
Printed all double excitations greater than 0.005685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7888 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2872 %
|
||
|
||
Double Excitation Contribution : 3.7128 %
|
||
|
||
||T1||/||T2|| : 5.0925
|
||
|
||
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 | 7 | | 0.691379 |
|
||
| 7 2 | 1 1 | 4 | | 0.691379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.062711 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.066316 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.062711 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.066316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196252
|
||
|
||
Printed all double excitations greater than 0.038537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0674 %
|
||
|
||
Double Excitation Contribution : 99.9326 %
|
||
|
||
||T1||/||T2|| : 0.0260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | -0.016831 |
|
||
| 6 3 | 2 1 | 8 | | 0.007167 |
|
||
| 7 2 | 1 1 | 4 | | 0.016831 |
|
||
| 7 2 | 2 1 | 5 | | -0.007167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684296 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.005193
|
||
|
||
Printed all double excitations greater than 0.199933
|
||
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= 0.827102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.235015 6.395087
|
||
2 0.252744 6.877501
|
||
3 0.833462 22.679660
|
||
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= 0.833462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234864 6.390982
|
||
2 0.252591 6.873354
|
||
3 0.833152 22.671230
|
||
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= 0.833152
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234871 6.391177
|
||
2 0.252598 6.873550
|
||
3 0.833168 22.671644
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.388474288079365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9583 %
|
||
|
||
Double Excitation Contribution : 2.0417 %
|
||
|
||
||T1||/||T2|| : 6.9266
|
||
|
||
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 | 7 | | -0.696753 |
|
||
| 7 2 | 1 1 | 4 | | 0.696753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006805 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006805 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010684 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010684 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.005810 |
|
||
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007245 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.005810 |
|
||
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007245 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014774 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.008090 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014774 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.008090 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012425 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006555 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.023256 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.012042 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.022182 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.016891 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014506 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016603 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015818 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012425 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006555 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.022182 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.016891 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.023256 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.012042 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014506 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015818 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016603 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.008575 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.008575 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022312 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006332 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022312 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009055 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005875 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006863 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011237 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008499 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013142 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011237 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006145 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013392 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006805 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006826 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013392 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023916 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007986 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006826 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023916 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006805 |
|
||
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006640 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008769 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006332 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022312 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022312 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009055 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005875 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006863 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008499 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013142 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011237 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011237 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006805 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006145 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013392 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006826 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013392 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007986 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023916 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006805 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006826 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023916 |
|
||
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006640 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008769 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012425 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.008252 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.008904 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014506 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006120 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.005800 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.014217 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006555 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.011445 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008747 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019973 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009151 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006990 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007540 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.007179 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.013753 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006397 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020758 |
|
||
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006171 |
|
||
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.005922 |
|
||
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006437 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006555 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.008252 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.008904 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.007179 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012425 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.013753 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.005800 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.011445 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008747 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020758 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009151 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006990 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007540 |
|
||
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006437 |
|
||
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.005922 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006397 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014506 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019973 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006120 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.014217 |
|
||
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
Printed all single excitations greater than 0.197948
|
||
|
||
Printed all double excitations greater than 0.005716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2955 %
|
||
|
||
Double Excitation Contribution : 3.7045 %
|
||
|
||
||T1||/||T2|| : 5.0985
|
||
|
||
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 | 7 | | 0.691347 |
|
||
| 7 2 | 1 1 | 4 | | 0.691347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.062328 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.065280 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.062328 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.065280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.196261
|
||
|
||
Printed all double excitations greater than 0.038494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0670 %
|
||
|
||
Double Excitation Contribution : 99.9330 %
|
||
|
||
||T1||/||T2|| : 0.0259
|
||
|
||
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 | 7 | | -0.016726 |
|
||
| 6 3 | 2 1 | 8 | | 0.007268 |
|
||
| 7 2 | 1 1 | 4 | | 0.016726 |
|
||
| 7 2 | 2 1 | 5 | | -0.007268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684318 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.005178
|
||
|
||
Printed all double excitations greater than 0.199933
|
||
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= 0.252598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244660 6.657545
|
||
2 0.262598 7.145660
|
||
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= 0.262598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244541 6.654310
|
||
2 0.262474 7.142280
|
||
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= 0.262474
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244543 6.654350
|
||
2 0.262475 7.142321
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.959166417141418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8950 %
|
||
|
||
Double Excitation Contribution : 2.1050 %
|
||
|
||
||T1||/||T2|| : 6.8195
|
||
|
||
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 | 7 | | -0.696322 |
|
||
| 7 2 | 1 1 | 4 | | 0.696322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006842 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006842 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010886 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010886 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006094 |
|
||
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007418 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006094 |
|
||
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007418 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014905 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.008199 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014905 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.008199 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012398 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006545 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.025054 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013109 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.023649 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.017818 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014466 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016632 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015787 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012398 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006545 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.023649 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.017818 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.025054 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013109 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014466 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015787 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016632 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.008672 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.008672 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022293 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006535 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022293 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008973 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006881 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011265 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008501 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013154 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011265 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006356 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013469 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006818 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006784 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013469 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023893 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007995 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006784 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023893 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006818 |
|
||
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006682 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008792 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006535 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022293 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022293 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008973 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006881 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008501 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013154 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011265 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011265 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006818 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006356 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013469 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006784 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013469 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007995 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023893 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006818 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006784 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023893 |
|
||
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006682 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008792 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012398 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.010396 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010030 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014466 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006109 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.014139 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006545 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010382 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008755 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019824 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009118 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007030 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007516 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.008991 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.014739 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006059 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020669 |
|
||
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006186 |
|
||
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.005885 |
|
||
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006396 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006545 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.010396 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010030 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.008991 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012398 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.014739 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010382 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008755 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020669 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009118 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007030 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007516 |
|
||
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006396 |
|
||
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.005885 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006059 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014466 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019824 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006109 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.014139 |
|
||
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.197884
|
||
|
||
Printed all double excitations greater than 0.005803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3305 %
|
||
|
||
Double Excitation Contribution : 3.6695 %
|
||
|
||
||T1||/||T2|| : 5.1237
|
||
|
||
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 | 7 | | 0.691269 |
|
||
| 7 2 | 1 1 | 4 | | 0.691269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.060910 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.061932 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.060910 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.061932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.196296
|
||
|
||
Printed all double excitations greater than 0.038312
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.244543
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244754 6.660100
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.244754
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244752 6.660034
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.976890139843817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8936 %
|
||
|
||
Double Excitation Contribution : 2.1064 %
|
||
|
||
||T1||/||T2|| : 6.8173
|
||
|
||
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 | 7 | | -0.696315 |
|
||
| 7 2 | 1 1 | 4 | | 0.696315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006843 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006843 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010892 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010892 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006101 |
|
||
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007425 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006101 |
|
||
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007425 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014909 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.008204 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014909 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.008204 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012397 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006545 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.025085 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013136 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.023675 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.017842 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014465 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016631 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015786 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012397 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006545 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.023675 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.017842 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.025085 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013136 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014465 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015786 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016631 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.008676 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.008676 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022293 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006536 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022293 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008971 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006882 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011266 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008501 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013154 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011266 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006359 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013470 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006819 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006784 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013470 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023894 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007995 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006784 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023894 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006819 |
|
||
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006684 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008793 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006536 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022293 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022293 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008971 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006882 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008501 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013154 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011266 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011266 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006819 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006359 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013470 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006784 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013470 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007995 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023894 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006819 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006784 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023894 |
|
||
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006684 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008793 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012397 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.010433 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010054 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014465 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006110 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.014138 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006545 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010364 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008755 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019818 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009117 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007032 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007516 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.009023 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.014760 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006054 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020663 |
|
||
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006186 |
|
||
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.005886 |
|
||
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006396 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006545 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.010433 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010054 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.009023 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012397 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.014760 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010364 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008755 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020663 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009117 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007032 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007516 |
|
||
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006396 |
|
||
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.005886 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006054 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014465 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019818 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006110 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.014138 |
|
||
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
Printed all single excitations greater than 0.197882
|
||
|
||
Printed all double excitations greater than 0.005805
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
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= 0.764992
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1943473015 5.2884590922
|
||
2 0.2239015605 6.0926713872
|
||
3 0.6732918842 18.3212041459
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.027294586822620
|
||
@@ 8 2 -108.997740327883960
|
||
@@ 8 3 -108.548350004172960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4478 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0862 % / 0.4660 %
|
||
|
||
||T1||/||T2|| : 13.4198
|
||
|
||
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 | 7 | | 0.700767 |
|
||
| 7 2 | 1 1 | 4 | | 0.700767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.017048 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.017048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.199447
|
||
|
||
|
||
Printed all double excitations greater than 0.014862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9346 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1074 % / 0.9580 %
|
||
|
||
||T1||/||T2|| : 9.6364
|
||
|
||
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 | 7 | | 0.700004 |
|
||
| 7 2 | 1 1 | 4 | | -0.700004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.031619 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.033540 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.031619 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.033540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198932
|
||
|
||
|
||
Printed all double excitations greater than 0.020644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0767 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3753 % / 98.5481 %
|
||
|
||
||T1||/||T2|| : 0.1043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 11 | | 0.043898 |
|
||
| 8 1 | 1 3 | 3 | | -0.093041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692643 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.020752
|
||
|
||
|
||
Printed all double excitations greater than 0.198920
|
||
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= 0.673292
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195711 5.325566
|
||
2 0.225520 6.136700
|
||
3 0.676365 18.404837
|
||
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= 0.676365
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195669 5.324428
|
||
2 0.225473 6.135420
|
||
3 0.676264 18.402083
|
||
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= 0.676264
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195671 5.324466
|
||
2 0.225474 6.135462
|
||
3 0.676267 18.402171
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.545374512741148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4474 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0858 % / 0.4668 %
|
||
|
||
||T1||/||T2|| : 13.4154
|
||
|
||
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 | 7 | | 0.700731 |
|
||
| 7 2 | 1 1 | 4 | | 0.700731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.017000 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.017000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.199447
|
||
|
||
|
||
Printed all double excitations greater than 0.014867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1071 % / 0.9519 %
|
||
|
||
||T1||/||T2|| : 9.6658
|
||
|
||
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 | 7 | | 0.699993 |
|
||
| 7 2 | 1 1 | 4 | | -0.699993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.031454 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.033149 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.031454 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.033149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198938
|
||
|
||
|
||
Printed all double excitations greater than 0.020582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0850 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3734 % / 98.5416 %
|
||
|
||
||T1||/||T2|| : 0.1047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 11 | | 0.044155 |
|
||
| 8 1 | 1 3 | 3 | | -0.093374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692590 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.020832
|
||
|
||
|
||
Printed all double excitations greater than 0.198912
|
||
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= 0.225474
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200575 5.457932
|
||
2 0.231367 6.295816
|
||
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= 0.231367
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200527 5.456608
|
||
2 0.231311 6.294304
|
||
|
||
Converged root to diff. 0.000056 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.990330455379976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4471 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0844 % / 0.4686 %
|
||
|
||
||T1||/||T2|| : 13.4108
|
||
|
||
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 | 7 | | 0.700597 |
|
||
| 7 2 | 1 1 | 4 | | 0.700597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016805 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199446
|
||
|
||
|
||
Printed all double excitations greater than 0.014872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1054 % / 0.9284 %
|
||
|
||
||T1||/||T2|| : 9.7844
|
||
|
||
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 | 7 | | 0.699955 |
|
||
| 7 2 | 1 1 | 4 | | -0.699955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.030853 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.031660 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.030853 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.031660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198964
|
||
|
||
|
||
Printed all double excitations greater than 0.020335
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.200527
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200785 5.463638
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.200785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200783 5.463581
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.020858956847093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4471 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0843 % / 0.4686 %
|
||
|
||
||T1||/||T2|| : 13.4111
|
||
|
||
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 | 7 | | 0.700591 |
|
||
| 7 2 | 1 1 | 4 | | 0.700591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016798 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199446
|
||
|
||
|
||
Printed all double excitations greater than 0.014872
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.8266142735
|
||
Total MP2 energy: -109.2247501014
|
||
Total CC2 energy: -109.2392193300
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8149581 | 22.17614 | 178862.634 | 90.77 |
|
||
| ^1Ag | 2 | 0.9908648 | 26.96280 | 217469.674 | 79.29 |
|
||
| ^1Ag | 3 | 1.0093635 | 27.46618 | 221529.683 | 82.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7619598 | 20.73398 | 167230.846 | 97.26 |
|
||
| ^3Ag | 2 | 0.9440049 | 25.68768 | 207185.134 | 97.54 |
|
||
| ^3Ag | 3 | 1.0009412 | 27.23700 | 219681.203 | 96.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4900822 | 13.33581 | 107560.603 | 88.14 |
|
||
| ^1B3u | 2 | 0.9996237 | 27.20114 | 219392.036 | 89.05 |
|
||
| ^1B3u | 3 | 1.0507670 | 28.59282 | 230616.689 | 95.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3979010 | 10.82744 | 87329.182 | 97.58 |
|
||
| ^3B3u | 2 | 0.9759791 | 26.55774 | 214202.655 | 95.99 |
|
||
| ^3B3u | 3 | 1.0157299 | 27.63942 | 222926.937 | 98.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4900823 | 13.33582 | 107560.637 | 88.14 |
|
||
| ^1B2u | 2 | 0.9996238 | 27.20115 | 219392.068 | 89.05 |
|
||
| ^1B2u | 3 | 1.0507669 | 28.59282 | 230616.674 | 95.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3979023 | 10.82747 | 87329.463 | 97.58 |
|
||
| ^3B2u | 2 | 0.9759794 | 26.55775 | 214202.710 | 95.99 |
|
||
| ^3B2u | 3 | 1.0157303 | 27.63943 | 222927.042 | 98.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0093636 | 27.46618 | 221529.700 | 73.91 |
|
||
| ^1B1g | 2 | 1.0162184 | 27.65271 | 223034.157 | 75.63 |
|
||
| ^1B1g | 3 | 1.2024753 | 32.72102 | 263912.819 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0022498 | 27.27261 | 219968.410 | 93.93 |
|
||
| ^3B1g | 2 | 1.0153284 | 27.62849 | 222838.828 | 92.09 |
|
||
| ^3B1g | 3 | 1.2024754 | 32.72102 | 263912.833 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3041570 | 8.27653 | 66754.744 | 97.83 |
|
||
| ^1B1u | 2 | 0.4692024 | 12.76765 | 102978.017 | 97.39 |
|
||
| ^1B1u | 3 | 0.7050489 | 19.18536 | 154740.345 | 94.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1895358 | 5.15753 | 41598.303 | 99.53 |
|
||
| ^3B1u | 2 | 0.2361561 | 6.42613 | 51830.265 | 99.51 |
|
||
| ^3B1u | 3 | 0.5722420 | 15.57150 | 125592.607 | 98.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2675001 | 7.27905 | 58709.489 | 94.86 |
|
||
| ^1B2g | 2 | 0.6615386 | 18.00138 | 145190.936 | 97.78 |
|
||
| ^1B2g | 3 | 0.8820677 | 24.00228 | 193591.473 | 85.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2248935 | 6.11966 | 49358.418 | 98.65 |
|
||
| ^3B2g | 2 | 0.6060006 | 16.49012 | 133001.764 | 99.44 |
|
||
| ^3B2g | 3 | 0.8538241 | 23.23374 | 187392.729 | 97.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2675001 | 7.27905 | 58709.489 | 94.86 |
|
||
| ^1B3g | 2 | 0.6615386 | 18.00138 | 145190.936 | 97.78 |
|
||
| ^1B3g | 3 | 0.8820677 | 24.00228 | 193591.473 | 85.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2248935 | 6.11966 | 49358.418 | 98.65 |
|
||
| ^3B3g | 2 | 0.6060006 | 16.49012 | 133001.764 | 99.44 |
|
||
| ^3B3g | 3 | 0.8538241 | 23.23374 | 187392.729 | 97.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2786248 | 7.58177 | 61151.077 | 98.30 |
|
||
| ^1Au | 2 | 0.3041566 | 8.27652 | 66754.660 | 97.83 |
|
||
| ^1Au | 3 | 1.1609165 | 31.59015 | 254791.723 | 92.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2361558 | 6.42613 | 51830.212 | 99.51 |
|
||
| ^3Au | 2 | 0.2741201 | 7.45919 | 60162.409 | 99.33 |
|
||
| ^3Au | 3 | 1.1510828 | 31.32256 | 252633.470 | 98.10 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.4242611970
|
||
2 ^1Ag -108.2483545784
|
||
3 ^1Ag -108.2298558177
|
||
1 ^3Ag -108.4772595234
|
||
2 ^3Ag -108.2952143914
|
||
3 ^3Ag -108.2382781089
|
||
1 ^1B3u -108.7491371562
|
||
2 ^1B3u -108.2395956525
|
||
3 ^1B3u -108.1884523705
|
||
1 ^3B3u -108.8413182951
|
||
2 ^3B3u -108.2632402136
|
||
3 ^3B3u -108.2234894605
|
||
1 ^1B2u -108.7491370054
|
||
2 ^1B2u -108.2395955058
|
||
3 ^1B2u -108.1884524396
|
||
1 ^3B2u -108.8413170131
|
||
2 ^3B2u -108.2632399632
|
||
3 ^3B2u -108.2234889806
|
||
1 ^1B1g -108.2298557395
|
||
2 ^1B1g -108.2230009300
|
||
3 ^1B1g -108.0367440370
|
||
1 ^3B1g -108.2369695019
|
||
2 ^3B1g -108.2238909151
|
||
3 ^3B1g -108.0367439754
|
||
1 ^1B1u -108.9350623338
|
||
2 ^1B1u -108.7700169563
|
||
3 ^1B1u -108.5341704333
|
||
1 ^3B1u -109.0496835148
|
||
2 ^3B1u -109.0030632622
|
||
3 ^3B1u -108.6669773017
|
||
1 ^1B2g -108.9717192118
|
||
2 ^1B2g -108.5776807453
|
||
3 ^1B2g -108.3571516683
|
||
1 ^3B2g -109.0143258302
|
||
2 ^3B2g -108.6332187002
|
||
3 ^3B2g -108.3853952258
|
||
1 ^1B3g -108.9717192118
|
||
2 ^1B3g -108.5776807453
|
||
3 ^1B3g -108.3571516683
|
||
1 ^3B3g -109.0143258302
|
||
2 ^3B3g -108.6332187002
|
||
3 ^3B3g -108.3853952258
|
||
1 ^1Au -108.9605945214
|
||
2 ^1Au -108.9350627160
|
||
3 ^1Au -108.0783028118
|
||
1 ^3Au -109.0030635037
|
||
2 ^3Au -108.9650992211
|
||
3 ^3Au -108.0881365330
|
||
|
||
|
||
Total SCF energy: -108.8266142735
|
||
Total RSTAR energy: -109.2392193300
|
||
Total CCSD energy: -109.1986443557
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.4624211 | 12.58312 | 101489.701 | 0.58 |
|
||
| ^1Ag | 2 | 0.5299180 | 14.41980 | 116303.567 | 0.00 |
|
||
| ^1Ag | 3 | 0.6091486 | 16.57578 | 133692.671 | 0.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6643574 | 18.07809 | 145809.604 | 8.21 |
|
||
| ^3Ag | 2 | 0.7503731 | 20.41869 | 164687.851 | 93.88 |
|
||
| ^3Ag | 3 | 0.8758108 | 23.83203 | 192218.258 | 25.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4505754 | 12.26078 | 98889.862 | 63.54 |
|
||
| ^1B3u | 2 | 0.6045606 | 16.45093 | 132685.718 | 27.89 |
|
||
| ^1B3u | 3 | 0.6499789 | 17.68683 | 142653.881 | 5.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3872263 | 10.53696 | 84986.352 | 96.50 |
|
||
| ^3B3u | 2 | 0.5086250 | 13.84039 | 111630.284 | 1.62 |
|
||
| ^3B3u | 3 | 0.5710445 | 15.53891 | 125329.784 | 9.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4505754 | 12.26078 | 98889.862 | 63.54 |
|
||
| ^1B2u | 2 | 0.6045606 | 16.45093 | 132685.718 | 27.89 |
|
||
| ^1B2u | 3 | 0.6499789 | 17.68683 | 142653.881 | 5.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3872263 | 10.53696 | 84986.349 | 96.50 |
|
||
| ^3B2u | 2 | 0.5086250 | 13.84039 | 111630.292 | 1.62 |
|
||
| ^3B2u | 3 | 0.5710445 | 15.53891 | 125329.772 | 9.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.5299180 | 14.41980 | 116303.562 | 0.00 |
|
||
| ^1B1g | 2 | 0.6091486 | 16.57578 | 133692.673 | 0.08 |
|
||
| ^1B1g | 3 | 0.6228415 | 16.94838 | 136697.913 | 2.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.4615777 | 12.56017 | 101304.600 | 0.14 |
|
||
| ^3B1g | 2 | 0.5208336 | 14.17260 | 114309.755 | 0.52 |
|
||
| ^3B1g | 3 | 0.6140760 | 16.70986 | 134774.094 | 0.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2743576 | 7.46565 | 60214.537 | 96.35 |
|
||
| ^1B1u | 2 | 0.4645021 | 12.63974 | 101946.423 | 96.69 |
|
||
| ^1B1u | 3 | 0.7223396 | 19.65586 | 158535.225 | 93.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1461504 | 3.97695 | 32076.295 | 99.50 |
|
||
| ^3B1u | 2 | 0.2052215 | 5.58436 | 45040.905 | 99.44 |
|
||
| ^3B1u | 3 | 0.5582362 | 15.19038 | 122518.683 | 98.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2597139 | 7.06717 | 57000.603 | 94.24 |
|
||
| ^1B2g | 2 | 0.6267333 | 17.05428 | 137552.065 | 94.19 |
|
||
| ^1B2g | 3 | 0.7398023 | 20.13104 | 162367.836 | 45.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2122110 | 5.77455 | 46574.923 | 98.78 |
|
||
| ^3B2g | 2 | 0.5730901 | 15.59457 | 125778.729 | 98.93 |
|
||
| ^3B2g | 3 | 0.7159241 | 19.48129 | 157127.172 | 36.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2597139 | 7.06717 | 57000.603 | 94.24 |
|
||
| ^1B3g | 2 | 0.6267333 | 17.05428 | 137552.065 | 94.19 |
|
||
| ^1B3g | 3 | 0.7398023 | 20.13104 | 162367.836 | 45.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2122110 | 5.77455 | 46574.923 | 98.78 |
|
||
| ^3B3g | 2 | 0.5730901 | 15.59457 | 125778.729 | 98.93 |
|
||
| ^3B3g | 3 | 0.7159241 | 19.48129 | 157127.172 | 36.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2546129 | 6.92837 | 55881.067 | 97.69 |
|
||
| ^1Au | 2 | 0.2743577 | 7.46565 | 60214.546 | 96.35 |
|
||
| ^1Au | 3 | 0.9501829 | 25.85579 | 208541.051 | 0.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2052218 | 5.58437 | 45040.974 | 99.44 |
|
||
| ^3Au | 2 | 0.2409920 | 6.55772 | 52891.621 | 99.05 |
|
||
| ^3Au | 3 | 0.7649921 | 20.81649 | 167896.359 | 1.42 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7362232472
|
||
2 ^1Ag -108.6687263107
|
||
3 ^1Ag -108.5894957194
|
||
1 ^3Ag -108.5342869096
|
||
2 ^3Ag -108.4482712865
|
||
3 ^3Ag -108.3228335247
|
||
1 ^1B3u -108.7480689882
|
||
2 ^1B3u -108.5940837347
|
||
3 ^1B3u -108.5486654415
|
||
1 ^3B3u -108.8114180385
|
||
2 ^3B3u -108.6900193523
|
||
3 ^3B3u -108.6275998389
|
||
1 ^1B2u -108.7480689882
|
||
2 ^1B2u -108.5940837349
|
||
3 ^1B2u -108.5486654413
|
||
1 ^3B2u -108.8114180552
|
||
2 ^3B2u -108.6900193154
|
||
3 ^3B2u -108.6275998929
|
||
1 ^1B1g -108.6687263322
|
||
2 ^1B1g -108.5894957127
|
||
3 ^1B1g -108.5758028293
|
||
1 ^3B1g -108.7370666298
|
||
2 ^3B1g -108.6778107842
|
||
3 ^3B1g -108.5845683965
|
||
1 ^1B1u -108.9242867368
|
||
2 ^1B1u -108.7341422701
|
||
3 ^1B1u -108.4763047162
|
||
1 ^3B1u -109.0524940022
|
||
2 ^3B1u -108.9934228900
|
||
3 ^3B1u -108.6404081577
|
||
1 ^1B2g -108.9389304949
|
||
2 ^1B2g -108.5719110256
|
||
3 ^1B2g -108.4588420535
|
||
1 ^3B2g -108.9864333911
|
||
2 ^3B2g -108.6255542944
|
||
3 ^3B2g -108.4827202780
|
||
1 ^1B3g -108.9389304949
|
||
2 ^1B3g -108.5719110256
|
||
3 ^1B3g -108.4588420535
|
||
1 ^3B3g -108.9864333911
|
||
2 ^3B3g -108.6255542944
|
||
3 ^3B3g -108.4827202780
|
||
1 ^1Au -108.9440314774
|
||
2 ^1Au -108.9242866926
|
||
3 ^1Au -108.2484614062
|
||
1 ^3Au -108.9934225766
|
||
2 ^3Au -108.9576523970
|
||
3 ^3Au -108.4336522508
|
||
|
||
|
||
Total SCF energy: -108.8266142735
|
||
Total RSTAR energy: -109.1986443557
|
||
Total CC3 energy: -109.2216418884
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.4010445 | 10.91298 | 88019.088 | 0.43 |
|
||
| ^1Ag | 2 | 0.4754423 | 12.93744 | 104347.517 | 0.00 |
|
||
| ^1Ag | 3 | 0.5329003 | 14.50095 | 116958.089 | 0.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4035907 | 10.98226 | 88577.923 | 0.13 |
|
||
| ^3Ag | 2 | 0.5836493 | 15.88191 | 128096.223 | 3.05 |
|
||
| ^3Ag | 3 | 0.5855186 | 15.93277 | 128506.479 | 3.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4140565 | 11.26705 | 90874.900 | 38.78 |
|
||
| ^1B3u | 2 | 0.5393778 | 14.67722 | 118379.737 | 39.68 |
|
||
| ^1B3u | 3 | 0.5697346 | 15.50327 | 125042.300 | 17.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3795717 | 10.32867 | 83306.353 | 92.06 |
|
||
| ^3B3u | 2 | 0.4277102 | 11.63859 | 93871.528 | 3.54 |
|
||
| ^3B3u | 3 | 0.4818515 | 13.11185 | 105754.187 | 31.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4140542 | 11.26699 | 90874.386 | 38.78 |
|
||
| ^1B2u | 2 | 0.5122735 | 13.93967 | 112431.031 | 0.04 |
|
||
| ^1B2u | 3 | 0.5393740 | 14.67711 | 118378.901 | 39.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3795717 | 10.32867 | 83306.355 | 92.06 |
|
||
| ^3B2u | 2 | 0.4277102 | 11.63859 | 93871.528 | 3.54 |
|
||
| ^3B2u | 3 | 0.4818515 | 13.11185 | 105754.183 | 31.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4754422 | 12.93744 | 104347.505 | 0.00 |
|
||
| ^1B1g | 2 | 0.5328975 | 14.50088 | 116957.477 | 0.07 |
|
||
| ^1B1g | 3 | 0.5498004 | 14.96083 | 120667.246 | 0.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.4035919 | 10.98229 | 88578.182 | 0.13 |
|
||
| ^3B1g | 2 | 0.4552707 | 12.38855 | 99920.362 | 0.36 |
|
||
| ^3B1g | 3 | 0.5213761 | 14.18737 | 114428.833 | 0.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2624755 | 7.14232 | 57606.707 | 96.33 |
|
||
| ^1B1u | 2 | 0.4139575 | 11.26436 | 90853.176 | 96.83 |
|
||
| ^1B1u | 3 | 0.6908154 | 18.79804 | 151616.449 | 90.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1472718 | 4.00747 | 32322.417 | 99.48 |
|
||
| ^3B1u | 2 | 0.2007848 | 5.46363 | 44067.173 | 99.45 |
|
||
| ^3B1u | 3 | 0.5515459 | 15.00833 | 121050.335 | 97.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2550600 | 6.94054 | 55979.197 | 93.24 |
|
||
| ^1B2g | 2 | 0.6087877 | 16.56596 | 133613.448 | 88.97 |
|
||
| ^1B2g | 3 | 0.6757839 | 18.38902 | 148317.428 | 35.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2087508 | 5.68040 | 45815.507 | 98.62 |
|
||
| ^3B2g | 2 | 0.5608104 | 15.26043 | 123083.665 | 98.35 |
|
||
| ^3B2g | 3 | 0.6319202 | 17.19542 | 138690.454 | 14.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2550600 | 6.94054 | 55979.197 | 93.24 |
|
||
| ^1B3g | 2 | 0.6087877 | 16.56596 | 133613.448 | 88.97 |
|
||
| ^1B3g | 3 | 0.6757839 | 18.38902 | 148317.428 | 35.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2087508 | 5.68040 | 45815.507 | 98.62 |
|
||
| ^3B3g | 2 | 0.5608104 | 15.26043 | 123083.665 | 98.35 |
|
||
| ^3B3g | 3 | 0.6319202 | 17.19542 | 138690.454 | 14.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2447517 | 6.66003 | 53716.799 | 97.89 |
|
||
| ^1Au | 2 | 0.2624755 | 7.14232 | 57606.707 | 96.33 |
|
||
| ^1Au | 3 | 0.8331676 | 22.67164 | 182859.150 | 0.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2007829 | 5.46358 | 44066.759 | 99.45 |
|
||
| ^3Au | 2 | 0.2313114 | 6.29430 | 50766.991 | 98.97 |
|
||
| ^3Au | 3 | 0.6762674 | 18.40217 | 148423.532 | 1.08 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8205974123
|
||
2 ^1Ag -108.7461996115
|
||
3 ^1Ag -108.6887416176
|
||
1 ^3Ag -108.8180511710
|
||
2 ^3Ag -108.6379925461
|
||
3 ^3Ag -108.6361232808
|
||
1 ^1B3u -108.8075853743
|
||
2 ^1B3u -108.6822641159
|
||
3 ^1B3u -108.6519072458
|
||
1 ^3B3u -108.8420702102
|
||
2 ^3B3u -108.7939317343
|
||
3 ^3B3u -108.7397903524
|
||
1 ^1B2u -108.8075877169
|
||
2 ^1B2u -108.7093684122
|
||
3 ^1B2u -108.6822679231
|
||
1 ^3B2u -108.8420702045
|
||
2 ^3B2u -108.7939317338
|
||
3 ^3B2u -108.7397903705
|
||
1 ^1B1g -108.7461996669
|
||
2 ^1B1g -108.6887444099
|
||
3 ^1B1g -108.6718414584
|
||
1 ^3B1g -108.8180499900
|
||
2 ^3B1g -108.7663712157
|
||
3 ^3B1g -108.7002657581
|
||
1 ^1B1u -108.9591664138
|
||
2 ^1B1u -108.8076843549
|
||
3 ^1B1u -108.5308265108
|
||
1 ^3B1u -109.0743701202
|
||
2 ^3B1u -109.0208570747
|
||
3 ^3B1u -108.6700959751
|
||
1 ^1B2g -108.9665818956
|
||
2 ^1B2g -108.6128542181
|
||
3 ^1B2g -108.5458579584
|
||
1 ^3B2g -109.0128910788
|
||
2 ^3B2g -108.6608314425
|
||
3 ^3B2g -108.5897216792
|
||
1 ^1B3g -108.9665818956
|
||
2 ^1B3g -108.6128542181
|
||
3 ^1B3g -108.5458579584
|
||
1 ^3B3g -109.0128910788
|
||
2 ^3B3g -108.6608314425
|
||
3 ^3B3g -108.5897216792
|
||
1 ^1Au -108.9768901398
|
||
2 ^1Au -108.9591664171
|
||
3 ^1Au -108.3884742881
|
||
1 ^3Au -109.0208589568
|
||
2 ^3Au -108.9903304554
|
||
3 ^3Au -108.5453745127
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1946.288 394.680
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:32:38 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 32 minutes 26 seconds
|
||
Total wall time used in DALTON: 6 minutes 35 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:32:38 2019
|
||
Host name : nazare020.cluster
|