18367 lines
837 KiB
Plaintext
18367 lines
837 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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|
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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
|
||
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 09:30:29 2019
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Host name : nazare086.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/TZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
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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
|
||
| 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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|
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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.CC2
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||
.CCSD
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||
.CC3
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.FREEZE
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||
2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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||
----------------------------
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BASIS
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cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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||
Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.400
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|
||
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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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-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: D(oo,h)
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|
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.20000000 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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|
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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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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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||
B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* 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
|
||
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-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 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: 1.270025 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.270025
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 11.293229 0.000000 1.000000 0.000000
|
||
IC 11.293229 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 44750.62 MHz ( 1.492720 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 20.416666666667 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N pz 13 - 14
|
||
6 N pz 19 - 20
|
||
7 N pz 25 - 26
|
||
8 N dxx 27 + 28
|
||
9 N dyy 33 + 34
|
||
10 N dzz 37 + 38
|
||
11 N dxx 39 + 40
|
||
12 N dyy 45 + 46
|
||
13 N dzz 49 + 50
|
||
14 N fxxz 55 - 56
|
||
15 N fyyz 65 - 66
|
||
16 N fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 N px 9 + 10
|
||
18 N px 15 + 16
|
||
19 N px 21 + 22
|
||
20 N dxz 31 - 32
|
||
21 N dxz 43 - 44
|
||
22 N fxxx 51 + 52
|
||
23 N fxyy 57 + 58
|
||
24 N fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 N py 11 + 12
|
||
26 N py 17 + 18
|
||
27 N py 23 + 24
|
||
28 N dyz 35 - 36
|
||
29 N dyz 47 - 48
|
||
30 N fxxy 53 + 54
|
||
31 N fyyy 63 + 64
|
||
32 N fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 N dxy 29 + 30
|
||
34 N dxy 41 + 42
|
||
35 N fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 N s 1 - 2
|
||
37 N s 3 - 4
|
||
38 N s 5 - 6
|
||
39 N s 7 - 8
|
||
40 N pz 13 + 14
|
||
41 N pz 19 + 20
|
||
42 N pz 25 + 26
|
||
43 N dxx 27 - 28
|
||
44 N dyy 33 - 34
|
||
45 N dzz 37 - 38
|
||
46 N dxx 39 - 40
|
||
47 N dyy 45 - 46
|
||
48 N dzz 49 - 50
|
||
49 N fxxz 55 + 56
|
||
50 N fyyz 65 + 66
|
||
51 N fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 N px 9 - 10
|
||
53 N px 15 - 16
|
||
54 N px 21 - 22
|
||
55 N dxz 31 + 32
|
||
56 N dxz 43 + 44
|
||
57 N fxxx 51 - 52
|
||
58 N fxyy 57 - 58
|
||
59 N fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 N py 11 - 12
|
||
61 N py 17 - 18
|
||
62 N py 23 - 24
|
||
63 N dyz 35 + 36
|
||
64 N dyz 47 + 48
|
||
65 N fxxy 53 - 54
|
||
66 N fyyy 63 - 64
|
||
67 N fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 N dxy 29 - 30
|
||
69 N dxy 41 - 42
|
||
70 N fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.38 seconds
|
||
Total CPU time used in HERMIT: 0.41 seconds
|
||
Total wall time used in HERMIT: 0.12 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
|
||
-15.682495 -1.298979 -0.508019
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.619055
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.619055
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.681787 -0.832970 -0.273349
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.398345
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.398345
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:30:29 2019
|
||
Host name : nazare086.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 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.662418975 2.30D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012174
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.883743233 4.06D-01 -2.21D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.006259
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.891401200 8.69D-02 -7.66D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.009667
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.892035613 1.87D-02 -6.34D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.008967
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.892070542 3.27D-03 -3.49D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.009118
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.892071706 3.32D-04 -1.16D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.009095
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.892071714 2.66D-05 -8.38D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.009098
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.892071714 3.86D-06 -6.62D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.009097
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.892071714 5.02D-07 -1.56D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.892071714266 5.02D-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 -15.73721643 -1.35323408 -0.61411048 0.39228773 0.56367011
|
||
1.06162878 1.63324285 1.98469605 2.91480379 3.80574491
|
||
4.28158801 4.74647414 5.66481155 6.53864418 8.49264198
|
||
11.58156339
|
||
|
||
2 B3u -0.54911997 0.54948306 1.23385443 2.59317914 3.86351952
|
||
4.03958202 5.18036161 5.45479318
|
||
|
||
3 B2u -0.54911997 0.54948306 1.23385443 2.59317914 3.86351952
|
||
4.03958202 5.18036161 5.45479318
|
||
|
||
4 B1g 1.06162878 3.80574491 4.74647414
|
||
|
||
5 B1u -15.73566852 -0.83098193 0.38239497 0.64976885 0.85942455
|
||
1.44896130 1.79982114 2.05393609 4.42404363 4.58904160
|
||
4.80131743 5.01999036 6.22240874 9.40720545 11.91005385
|
||
13.59448892
|
||
|
||
6 B2g 0.08347545 0.67987587 1.88829949 2.95199062 4.32765324
|
||
4.97180883 5.84769818 6.24940495
|
||
|
||
7 B3g 0.08347545 0.67987587 1.88829949 2.95199062 4.32765324
|
||
4.97180883 5.84769818 6.24940495
|
||
|
||
8 Au 1.44896130 4.80131743 5.01999036
|
||
|
||
E(LUMO) : 0.08347545 au (symmetry 7)
|
||
- E(HOMO) : -0.54911997 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.63259542 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.165 0.033
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.892071714266
|
||
@ Nuclear repulsion: 20.416666666667
|
||
@ Electronic energy: -129.308738380932
|
||
|
||
@ Final gradient norm: 0.000000502384
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:30:29 2019
|
||
Host name : nazare086.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 0.7046 -0.0148 0.0070 0.0290 0.0425 -0.0000 -0.2763
|
||
2 N :s -0.0092 0.6150 0.2533 -0.1995 0.1180 -0.0000 -1.4307
|
||
3 N :s 0.0030 0.0019 -0.0105 -0.5654 0.0385 0.0000 0.7964
|
||
4 N :s 0.0003 -0.1066 0.1685 2.2358 0.0465 0.0000 -1.3553
|
||
5 N :pz -0.0044 -0.2603 0.6843 -0.1357 -0.0174 0.0000 0.1997
|
||
6 N :pz 0.0032 0.0304 -0.0395 -0.0691 -0.9483 -0.0000 -0.7280
|
||
7 N :pz 0.0013 0.0643 -0.0660 -0.0012 1.1957 0.0000 0.6389
|
||
8 N :dxx 0.0007 -0.0022 0.0018 -0.0612 -0.0064 0.0053 0.1044
|
||
9 N :dyy 0.0007 -0.0022 0.0018 -0.0612 -0.0064 -0.0053 0.1044
|
||
10 N :dzz 0.0010 0.0100 -0.0109 -0.0690 0.0235 0.0000 0.1061
|
||
11 N :dxx 0.0014 -0.0040 -0.0043 -0.4157 0.0387 -0.3168 0.8614
|
||
12 N :dyy 0.0014 -0.0040 -0.0043 -0.4157 0.0387 0.3168 0.8614
|
||
13 N :dzz 0.0013 0.0118 -0.0207 -0.4380 0.0252 0.0000 0.2503
|
||
14 N :fxxz -0.0002 0.0002 -0.0001 -0.0036 0.0627 0.0050 0.0376
|
||
15 N :fyyz -0.0002 0.0002 -0.0001 -0.0036 0.0627 -0.0050 0.0376
|
||
16 N :fzzz -0.0001 -0.0033 0.0030 0.0071 0.0627 -0.0000 0.0408
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.5349 0.1077 -0.0000 0.0809 0.0000 -0.1302
|
||
2 N :s 2.4807 0.4841 -0.0000 0.4978 0.0000 -0.5212
|
||
3 N :s -0.4805 0.0472 0.0000 -0.2228 -0.0000 0.0962
|
||
4 N :s -0.0263 -0.3231 -0.0000 0.2806 -0.0000 0.2018
|
||
5 N :pz 0.7324 -2.8430 0.0000 -0.8219 -0.0000 -0.3363
|
||
6 N :pz -1.4755 4.1181 -0.0000 0.5581 0.0000 3.6888
|
||
7 N :pz 0.4005 0.3924 0.0000 0.0235 -0.0000 -0.5826
|
||
8 N :dxx -0.0811 -0.0121 0.0330 0.1383 -0.4103 0.1476
|
||
9 N :dyy -0.0811 -0.0121 -0.0330 0.1383 0.4103 0.1476
|
||
10 N :dzz -0.0715 0.0049 0.0000 -0.4145 -0.0000 -0.2720
|
||
11 N :dxx -0.2621 0.0471 -0.0627 -0.3094 0.1830 -0.0887
|
||
12 N :dyy -0.2621 0.0471 0.0627 -0.3094 -0.1830 -0.0887
|
||
13 N :dzz -0.8489 -0.1851 0.0000 0.1025 -0.0000 0.2387
|
||
14 N :fxxz 0.0907 -0.2094 -0.3214 -0.0779 -0.0208 -0.4722
|
||
15 N :fyyz 0.0907 -0.2094 0.3214 -0.0779 0.0208 -0.4722
|
||
16 N :fzzz 0.0804 -0.3368 -0.0000 0.0914 0.0000 -0.5926
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6172 -0.1015 0.1475 -3.1292 -0.0640 -0.0000 0.0386
|
||
2 N :px -0.0158 -1.0799 0.3002 4.7743 -0.4000 0.0000 -0.4731
|
||
3 N :px 0.0041 0.8416 -0.1364 0.4287 0.1167 0.0000 0.0548
|
||
4 N :dxz -0.0135 0.0065 0.0078 0.0123 -0.3875 -0.0000 0.7626
|
||
5 N :dxz -0.0380 0.0689 0.6087 0.0881 0.2481 0.0000 -0.3820
|
||
6 N :fxxx 0.0005 0.0754 -0.0186 -0.3325 -0.0186 -0.1413 -0.0078
|
||
7 N :fxyy 0.0005 0.0754 -0.0186 -0.3325 -0.0186 0.4240 -0.0078
|
||
8 N :fxzz 0.0057 0.0739 -0.0063 -0.3505 0.3853 0.0000 0.2819
|
||
|
||
Orbital 8
|
||
1 N :px -0.8589
|
||
2 N :px 4.7548
|
||
3 N :px -0.2167
|
||
4 N :dxz 0.0121
|
||
5 N :dxz 0.0300
|
||
6 N :fxxx -0.7055
|
||
7 N :fxyy -0.7055
|
||
8 N :fxzz -0.5908
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6172 -0.1015 0.1475 -3.1292 -0.0640 -0.0000 0.0386
|
||
2 N :py -0.0158 -1.0799 0.3002 4.7743 -0.4000 -0.0000 -0.4731
|
||
3 N :py 0.0041 0.8416 -0.1364 0.4287 0.1167 -0.0000 0.0548
|
||
4 N :dyz -0.0135 0.0065 0.0078 0.0123 -0.3875 0.0000 0.7626
|
||
5 N :dyz -0.0380 0.0689 0.6087 0.0881 0.2481 -0.0000 -0.3820
|
||
6 N :fxxy 0.0005 0.0754 -0.0186 -0.3325 -0.0186 0.4240 -0.0078
|
||
7 N :fyyy 0.0005 0.0754 -0.0186 -0.3325 -0.0186 -0.1413 -0.0078
|
||
8 N :fyzz 0.0057 0.0739 -0.0063 -0.3505 0.3853 0.0000 0.2819
|
||
|
||
Orbital 8
|
||
1 N :py -0.8589
|
||
2 N :py 4.7548
|
||
3 N :py -0.2167
|
||
4 N :dyz 0.0121
|
||
5 N :dyz 0.0300
|
||
6 N :fxxy -0.7055
|
||
7 N :fyyy -0.7055
|
||
8 N :fyzz -0.5908
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0106 -0.0659 0.8206
|
||
2 N :dxy 0.6336 0.1254 -0.3661
|
||
3 N :fxyz -0.0099 0.6428 0.0416
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7036 0.0027 -0.0099 -0.0427 0.0821 -0.0000 -0.1183
|
||
2 N :s -0.0133 0.6838 -0.3987 -0.0592 0.6671 -0.0000 -0.7730
|
||
3 N :s 0.0037 0.0107 -0.1511 -0.6674 0.7552 0.0000 0.9268
|
||
4 N :s -0.0024 0.0127 -2.3249 5.8844 -10.4057 -0.0000 -0.4058
|
||
5 N :pz -0.0049 0.2792 0.1750 -0.6190 -0.6220 -0.0000 -0.7687
|
||
6 N :pz 0.0085 -0.0267 0.0410 -0.1325 0.2305 0.0000 -0.7853
|
||
7 N :pz 0.0033 -0.0292 2.2370 -1.3663 4.4775 -0.0000 -0.7223
|
||
8 N :dxx 0.0008 0.0022 -0.0240 -0.0620 0.0714 0.0077 0.1078
|
||
9 N :dyy 0.0008 0.0022 -0.0240 -0.0620 0.0714 -0.0077 0.1078
|
||
10 N :dzz 0.0009 -0.0010 -0.0048 -0.0703 0.0605 0.0000 0.0903
|
||
11 N :dxx 0.0017 0.0055 -0.0723 -0.4851 0.6807 -0.4147 0.5522
|
||
12 N :dyy 0.0017 0.0055 -0.0723 -0.4851 0.6807 0.4147 0.5522
|
||
13 N :dzz 0.0003 0.0018 -0.2837 -0.5608 0.1196 0.0000 1.5893
|
||
14 N :fxxz -0.0004 0.0012 0.0075 0.0136 -0.0153 -0.0034 -0.0092
|
||
15 N :fyyz -0.0004 0.0012 0.0075 0.0136 -0.0153 0.0034 -0.0092
|
||
16 N :fzzz -0.0003 0.0009 0.0246 0.0028 0.0522 0.0000 -0.0615
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.3736 -0.0386 -0.0365 0.0000 0.0000
|
||
2 N :s 1.9574 -0.1501 -0.3718 -0.0000 0.0000
|
||
3 N :s -0.9961 0.5332 -0.3443 0.0000 0.0000
|
||
4 N :s 7.5978 -0.4261 -2.3992 -0.0000 -0.0000
|
||
5 N :pz -0.5275 2.3062 -0.7413 -0.0000 0.0000
|
||
6 N :pz -0.0343 -3.8699 0.8549 0.0000 -0.0000
|
||
7 N :pz -2.7716 -0.8161 1.7836 -0.0000 0.0000
|
||
8 N :dxx -0.1138 0.0337 -0.1717 0.3592 -0.2182
|
||
9 N :dyy -0.1138 0.0337 -0.1717 -0.3592 0.2182
|
||
10 N :dzz -0.1158 0.0409 0.1611 0.0000 0.0000
|
||
11 N :dxx -1.1422 0.2912 0.1480 -0.1690 0.2164
|
||
12 N :dyy -1.1422 0.2912 0.1480 0.1690 -0.2164
|
||
13 N :dzz -0.1445 0.7982 -1.0466 0.0000 0.0000
|
||
14 N :fxxz -0.0242 -0.0941 0.0530 -0.1945 -0.3645
|
||
15 N :fyyz -0.0242 -0.0941 0.0530 0.1945 0.3645
|
||
16 N :fzzz -0.0549 0.2712 0.4051 0.0000 0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6946 -0.2393 -0.5316 -3.1999 -0.0000 -0.1311 -1.1333
|
||
2 N :px -0.1104 -1.0474 0.3696 5.1263 0.0000 -0.3616 5.3551
|
||
3 N :px 0.3406 1.5494 -0.6730 0.3022 0.0000 0.5468 -0.3518
|
||
4 N :dxz 0.0088 0.0151 -0.0339 0.0003 0.0000 0.8059 0.2729
|
||
5 N :dxz 0.0093 -0.1037 1.3535 -0.4272 -0.0000 -0.9863 -0.1748
|
||
6 N :fxxx 0.0088 0.0675 -0.0339 -0.3125 -0.1475 0.0775 -0.6763
|
||
7 N :fxyy 0.0088 0.0675 -0.0339 -0.3125 0.4426 0.0775 -0.6763
|
||
8 N :fxzz 0.0070 0.0811 -0.0638 -0.3928 -0.0000 0.3108 -0.8670
|
||
|
||
Orbital 8
|
||
1 N :px 1.5344
|
||
2 N :px -4.1550
|
||
3 N :px -0.3387
|
||
4 N :dxz 0.1407
|
||
5 N :dxz 1.0700
|
||
6 N :fxxx 0.5225
|
||
7 N :fxyy 0.5225
|
||
8 N :fxzz -0.3351
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6946 -0.2393 -0.5316 -3.1999 -0.0000 -0.1311 -1.1333
|
||
2 N :py -0.1104 -1.0474 0.3696 5.1263 -0.0000 -0.3616 5.3551
|
||
3 N :py 0.3406 1.5494 -0.6730 0.3022 0.0000 0.5468 -0.3518
|
||
4 N :dyz 0.0088 0.0151 -0.0339 0.0003 -0.0000 0.8059 0.2729
|
||
5 N :dyz 0.0093 -0.1037 1.3535 -0.4272 0.0000 -0.9863 -0.1748
|
||
6 N :fxxy 0.0088 0.0675 -0.0339 -0.3125 0.4426 0.0775 -0.6763
|
||
7 N :fyyy 0.0088 0.0675 -0.0339 -0.3125 -0.1475 0.0775 -0.6763
|
||
8 N :fyzz 0.0070 0.0811 -0.0638 -0.3928 -0.0000 0.3108 -0.8670
|
||
|
||
Orbital 8
|
||
1 N :py 1.5344
|
||
2 N :py -4.1550
|
||
3 N :py -0.3387
|
||
4 N :dyz 0.1407
|
||
5 N :dyz 1.0700
|
||
6 N :fxxy 0.5225
|
||
7 N :fyyy 0.5225
|
||
8 N :fyzz -0.3351
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0155 -0.7183 0.4364
|
||
2 N :dxy 0.8293 0.3380 -0.4329
|
||
3 N :fxyz 0.0068 0.3889 0.7290
|
||
|
||
Total CPU time used in SIRIUS : 0.21 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:30:29 2019
|
||
Host name : nazare086.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7372
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7357
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.3236455090422652
|
||
Iter. 1: Coupled cluster CC2 energy : -109.3229729057192827
|
||
Iter. 2: Coupled cluster CC2 energy : -109.3351328917150340
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3377209180342504
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3376496528020851
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3376555734927820
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3376606282235741
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3376609334338951
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3376608666212917
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3376607982170441
|
||
Iter. 10: Coupled cluster CC2 energy : -109.3376608026879921
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.337660802688
|
||
Final 2-norm of the CC vector function: 3.09637578D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8920717143
|
||
|
||
Total MP2 energy: -109.3236455090
|
||
|
||
Total CC2 energy: -109.3376608027
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6473316058 17.6147890377
|
||
2 0.7768133415 21.1381662945
|
||
3 0.7866396333 21.4055532959
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.690329196850726
|
||
@@ 1 2 -108.560847461206876
|
||
@@ 1 3 -108.551021169409537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8046 %
|
||
|
||
Double Excitation Contribution : 6.1954 %
|
||
|
||
||T1||/||T2|| : 3.8911
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.958482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.111791 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.111791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.193706
|
||
|
||
Printed all double excitations greater than 0.049781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7672 %
|
||
|
||
Double Excitation Contribution : 8.2328 %
|
||
|
||
||T1||/||T2|| : 3.3386
|
||
|
||
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 | 27 | | -0.316093 |
|
||
| 3 3 | 1 1 | 34 | | -0.316093 |
|
||
| 5 5 | 1 1 | 41 | | 0.829108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 3378 | -0.062522 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | 0.059023 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.122640 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | 0.059023 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.122640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.191590
|
||
|
||
Printed all double excitations greater than 0.057386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5288 %
|
||
|
||
Double Excitation Contribution : 7.4712 %
|
||
|
||
||T1||/||T2|| : 3.5192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.803392 |
|
||
| 2 2 | 1 1 | 27 | | 0.294862 |
|
||
| 3 3 | 1 1 | 34 | | 0.294862 |
|
||
| 5 5 | 1 1 | 41 | | 0.304848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.093714 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.093714 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | -0.100020 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | -0.100020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.192384
|
||
|
||
Printed all double excitations greater than 0.054667
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6113075587 16.6345248495
|
||
2 0.7339027558 19.9705098603
|
||
3 0.7717372842 21.0000397497
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.726353244014575
|
||
@@ 1 2 -108.603758046908240
|
||
@@ 1 3 -108.565923518483075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7131 % / 1.2803 %
|
||
|
||
||T1||/||T2|| : 7.0118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.970370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.039770 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.039770 |
|
||
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.032154 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052663 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.197997
|
||
|
||
|
||
Printed all double excitations greater than 0.028238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2982 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6849 % / 1.0169 %
|
||
|
||
||T1||/||T2|| : 7.6002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.342961 |
|
||
| 2 2 | 1 1 | 27 | | -0.418651 |
|
||
| 3 3 | 1 1 | 34 | | -0.418651 |
|
||
| 5 5 | 1 1 | 41 | | -0.682670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.032244 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.042331 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.032244 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.042331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.198291
|
||
|
||
|
||
Printed all double excitations greater than 0.026090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5268 % / 0.8480 %
|
||
|
||
||T1||/||T2|| : 8.4699
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.598438 |
|
||
| 2 2 | 1 1 | 27 | | 0.502395 |
|
||
| 3 3 | 1 1 | 34 | | 0.502395 |
|
||
| 5 5 | 1 1 | 41 | | -0.317945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.036264 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.025004 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.025004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198620
|
||
|
||
|
||
Printed all double excitations greater than 0.023450
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4863459785 13.2341472788
|
||
2 0.6787422064 18.4695149566
|
||
3 0.7548467367 20.5404245726
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.851314824228922
|
||
@@ 2 2 -108.658918596334814
|
||
@@ 2 3 -108.582814065965692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2339 %
|
||
|
||
Double Excitation Contribution : 10.7661 %
|
||
|
||
||T1||/||T2|| : 2.8790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.931330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.189119 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.152643 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.086688 |
|
||
| 8 5 3 1 | 2 12 1 1 | 32 12 | 3398 | -0.073863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.188927
|
||
|
||
Printed all double excitations greater than 0.065624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6527 %
|
||
|
||
Double Excitation Contribution : 3.3473 %
|
||
|
||
||T1||/||T2|| : 5.3736
|
||
|
||
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 | 15 | | 0.980260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.068110 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.048212 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | -0.044324 |
|
||
| 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | -0.040457 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.047824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.196624
|
||
|
||
Printed all double excitations greater than 0.036591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5919 %
|
||
|
||
Double Excitation Contribution : 6.4081 %
|
||
|
||
||T1||/||T2|| : 3.8217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | -0.959370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.073954 |
|
||
| 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.062445 |
|
||
| 5 1 2 5 | 1 4 1 1 | 17 48 | 4823 | 0.057713 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.100853 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.099930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.193486
|
||
|
||
Printed all double excitations greater than 0.050629
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3981444798 10.8340624100
|
||
2 0.6530350675 17.7699881230
|
||
3 0.7465879881 20.3156925916
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.939516322921037
|
||
@@ 2 2 -108.684625735236025
|
||
@@ 2 3 -108.591072814554579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5704 % / 1.6567 %
|
||
|
||
||T1||/||T2|| : 6.6257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.974518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.051270 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.050905 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.067773 |
|
||
| 8 5 3 1 | 2 12 1 1 | 32 12 | (-) 3398 | 0.034148 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.030530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.197760
|
||
|
||
|
||
Printed all double excitations greater than 0.029847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0138 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3090 % / 0.6772 %
|
||
|
||
||T1||/||T2|| : 10.0199
|
||
|
||
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 | 15 | | 0.974483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023348 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | 0.021100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.199011
|
||
|
||
|
||
Printed all double excitations greater than 0.019862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7083 % / 1.6454 %
|
||
|
||
||T1||/||T2|| : 6.4409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | -0.969829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | 0.036429 |
|
||
| 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | 0.038143 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.035092 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.036446 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.048978 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.049837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.197632
|
||
|
||
|
||
Printed all double excitations greater than 0.030684
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4863459785 13.2341472788
|
||
2 0.6787422064 18.4695149566
|
||
3 0.7548467367 20.5404245726
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.851314824228922
|
||
@@ 3 2 -108.658918596334814
|
||
@@ 3 3 -108.582814065965721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2339 %
|
||
|
||
Double Excitation Contribution : 10.7661 %
|
||
|
||
||T1||/||T2|| : 2.8790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.931330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.152643 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.189119 |
|
||
| 5 5 3 1 | 13 12 1 1 | 32 12 | 3398 | -0.073863 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.086688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.188927
|
||
|
||
Printed all double excitations greater than 0.065624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6527 %
|
||
|
||
Double Excitation Contribution : 3.3473 %
|
||
|
||
||T1||/||T2|| : 5.3736
|
||
|
||
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 | 18 | | 0.980260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.068110 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.048212 |
|
||
| 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | -0.040457 |
|
||
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | -0.044324 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.047824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.196624
|
||
|
||
Printed all double excitations greater than 0.036591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5919 %
|
||
|
||
Double Excitation Contribution : 6.4081 %
|
||
|
||
||T1||/||T2|| : 3.8217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | -0.959370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.062445 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.073954 |
|
||
| 8 1 2 5 | 1 4 1 1 | 17 48 | 4823 | 0.057713 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.099930 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.100853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.193486
|
||
|
||
Printed all double excitations greater than 0.050629
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3981444798 10.8340624100
|
||
2 0.6530350675 17.7699881230
|
||
3 0.7465879881 20.3156925916
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.939516322921037
|
||
@@ 3 2 -108.684625735236025
|
||
@@ 3 3 -108.591072814554593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5704 % / 1.6567 %
|
||
|
||
||T1||/||T2|| : 6.6257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.974518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.067773 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.051270 |
|
||
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.030530 |
|
||
| 5 5 3 1 | 13 12 1 1 | 32 12 | (-) 3398 | 0.034148 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.050905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.197760
|
||
|
||
|
||
Printed all double excitations greater than 0.029847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0138 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3090 % / 0.6772 %
|
||
|
||
||T1||/||T2|| : 10.0199
|
||
|
||
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 | 18 | | 0.974483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023348 |
|
||
| 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | 0.021100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.199011
|
||
|
||
|
||
Printed all double excitations greater than 0.019862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7083 % / 1.6454 %
|
||
|
||
||T1||/||T2|| : 6.4409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | -0.969829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | 0.036429 |
|
||
| 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | 0.038143 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.035092 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.036446 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.049837 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.048978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.197632
|
||
|
||
|
||
Printed all double excitations greater than 0.030684
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
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 0.7868687243 21.4117871808
|
||
2 0.7923839405 21.5618638477
|
||
3 1.2070835668 32.8464147101
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.550792078350241
|
||
@@ 4 2 -108.545276862151766
|
||
@@ 4 3 -108.130577235875379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1997 %
|
||
|
||
Double Excitation Contribution : 5.8003 %
|
||
|
||
||T1||/||T2|| : 4.0299
|
||
|
||
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 | 14 | | 0.684610 |
|
||
| 3 2 | 1 1 | 7 | | 0.684568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.072077 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.051182 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.060878 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.061084 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.072081 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.061089 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.060884 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.051188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.194113
|
||
|
||
Printed all double excitations greater than 0.048168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7951 %
|
||
|
||
Double Excitation Contribution : 5.2049 %
|
||
|
||
||T1||/||T2|| : 4.2676
|
||
|
||
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 | 14 | | 0.686855 |
|
||
| 3 2 | 1 1 | 7 | | -0.686822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.061684 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.051635 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.055045 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.061684 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.061688 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.061688 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.055046 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.051635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.194726
|
||
|
||
Printed all double excitations greater than 0.045629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7196 %
|
||
|
||
Double Excitation Contribution : 11.2804 %
|
||
|
||
||T1||/||T2|| : 2.8045
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | -0.935703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.182188 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.086962 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.076309 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.086971 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.076314 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | -0.094748 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | -0.094748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.188382
|
||
|
||
Printed all double excitations greater than 0.067173
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
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 0.7770755589 21.1453015922
|
||
2 0.7925284045 21.5657949119
|
||
3 1.2027881569 32.7295306612
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.560585243833145
|
||
@@ 4 2 -108.545132398198319
|
||
@@ 4 3 -108.134872645764418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2350 % / 1.1413 %
|
||
|
||
||T1||/||T2|| : 8.4652
|
||
|
||
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 | 14 | | 0.700485 |
|
||
| 3 2 | 1 1 | 7 | | 0.700476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.030346 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.027659 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.024942 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.030347 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.024943 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.027660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198619
|
||
|
||
|
||
Printed all double excitations greater than 0.023463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2446 % / 1.3791 %
|
||
|
||
||T1||/||T2|| : 7.7838
|
||
|
||
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 | 14 | | -0.699680 |
|
||
| 3 2 | 1 1 | 7 | | 0.699710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.037081 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.031279 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.025805 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.037081 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.025806 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.031278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198370
|
||
|
||
|
||
Printed all double excitations greater than 0.025485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5472 % / 4.1032 %
|
||
|
||
||T1||/||T2|| : 4.5281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.944494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.091038 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.077767 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.091067 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.077774 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.046037 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.046037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
|
||
Printed all single excitations greater than 0.195294
|
||
|
||
|
||
Printed all double excitations greater than 0.043130
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3150410166 8.5727021447
|
||
2 0.4846219553 13.1872342224
|
||
3 0.6378973582 17.3580701002
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.022619786086054
|
||
@@ 5 2 -108.853038847382166
|
||
@@ 5 3 -108.699763444497520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5602 %
|
||
|
||
Double Excitation Contribution : 2.4398 %
|
||
|
||
||T1||/||T2|| : 6.3235
|
||
|
||
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 | 29 | | 0.692055 |
|
||
| 7 3 | 1 1 | 37 | | -0.692055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.035076 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.035076 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.035554 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.035554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.197545
|
||
|
||
Printed all double excitations greater than 0.031240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1083 %
|
||
|
||
Double Excitation Contribution : 2.8917 %
|
||
|
||
||T1||/||T2|| : 5.7950
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | -0.249381 |
|
||
| 5 1 | 2 2 | 16 | | 0.273988 |
|
||
| 6 2 | 1 1 | 29 | | 0.625256 |
|
||
| 7 3 | 1 1 | 37 | | 0.625256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.034466 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.034466 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.036373 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.036373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.197087
|
||
|
||
Printed all double excitations greater than 0.034010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2487 %
|
||
|
||
Double Excitation Contribution : 5.7513 %
|
||
|
||
||T1||/||T2|| : 4.0481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.936574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.058707 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.065476 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.101094 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.101094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
Printed all single excitations greater than 0.194164
|
||
|
||
Printed all double excitations greater than 0.047964
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2090945893 5.6897532049
|
||
2 0.2519082672 6.8547726440
|
||
3 0.5873908650 15.9837185086
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.128566213416022
|
||
@@ 5 2 -109.085752535503275
|
||
@@ 5 3 -108.750269937700097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1786 % / 0.3586 %
|
||
|
||
||T1||/||T2|| : 13.6071
|
||
|
||
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 | 29 | | 0.691587 |
|
||
| 7 3 | 1 1 | 37 | | 0.691587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003513 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003504 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003504 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003513 |
|
||
| 6 1 2 1 | 8 3 1 2 | 36 16 | (-) 891 | -0.003099 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005697 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005782 |
|
||
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003284 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003170 |
|
||
| 7 1 3 1 | 7 3 1 2 | 43 16 | (-) 898 | -0.003099 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003170 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005697 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005782 |
|
||
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003284 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.006113 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004086 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.011115 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.006196 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004073 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.002978 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004479 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.002986 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003811 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003868 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004536 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013173 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003069 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.002986 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003811 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003868 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004536 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003391 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003309 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.007655 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.011115 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.011528 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.006196 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004452 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004073 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009350 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.002945 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.002978 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004698 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013173 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.006113 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004086 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003069 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004479 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004107 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003544 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004107 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003544 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003267 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.002996 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005002 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004705 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004705 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009354 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003533 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009354 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003533 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003214 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003961 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004061 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006761 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003752 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.003326 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003207 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009427 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007351 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003855 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.004598 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.004007 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009427 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008011 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003207 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003697 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003267 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002996 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005002 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009354 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004705 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003533 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009354 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003533 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003961 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003214 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004705 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009427 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003207 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.003326 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004061 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006761 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003752 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008011 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003207 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007351 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003855 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004598 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.004007 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009427 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003697 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.002986 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.002986 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007655 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.011528 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004452 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009350 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.002945 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004698 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003391 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.199462
|
||
|
||
|
||
Printed all double excitations greater than 0.002932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1378 % / 0.4311 %
|
||
|
||
||T1||/||T2|| : 13.2203
|
||
|
||
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 | 29 | | -0.694513 |
|
||
| 7 3 | 1 1 | 37 | | 0.694513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003169 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003543 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003543 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003169 |
|
||
| 6 1 2 1 | 8 3 1 2 | 36 16 | (-) 891 | 0.003051 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.005602 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.006049 |
|
||
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | 0.003256 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003325 |
|
||
| 7 1 3 1 | 7 3 1 2 | 43 16 | (-) 898 | -0.003051 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003325 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005602 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006049 |
|
||
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003256 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | 0.006294 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004107 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008397 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013568 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004737 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.011164 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003325 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005326 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004318 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003137 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003636 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004081 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004705 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.013475 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003197 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003804 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003979 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003137 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003636 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004081 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004705 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003804 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003979 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.010511 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.008397 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007440 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013568 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004369 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004737 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.011164 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003285 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003325 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005326 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013475 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.006294 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004107 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003197 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004318 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003759 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003476 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003759 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003476 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003304 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005006 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003045 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.004364 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009324 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003548 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003663 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003328 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004134 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.004075 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006984 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003858 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.003489 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003830 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.003141 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009103 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003858 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.008224 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004170 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003864 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005072 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.004345 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003913 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003650 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003304 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005006 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003663 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004364 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003045 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009324 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003548 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004134 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003328 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003913 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.003489 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004075 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006984 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004170 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003858 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003830 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003858 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003141 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008224 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003864 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005072 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.004345 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009103 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003650 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004859 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004715 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.003672 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004666 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004835 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004859 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004715 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.010511 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007440 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004369 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003285 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.003672 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004666 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199430
|
||
|
||
|
||
Printed all double excitations greater than 0.003017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5962 % / 1.1650 %
|
||
|
||
||T1||/||T2|| : 7.4685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.937918 |
|
||
| 5 1 | 2 2 | 16 | | -0.239028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.048764 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.048764 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.037069 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.037069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198231
|
||
|
||
|
||
Printed all double excitations greater than 0.026542
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2786869768 7.5834584003
|
||
2 0.6694706993 18.2172244154
|
||
3 0.8486702574 23.0934924415
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.058973825879022
|
||
@@ 6 2 -108.668190103407696
|
||
@@ 6 3 -108.488990545293646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7100 %
|
||
|
||
Double Excitation Contribution : 5.2900 %
|
||
|
||
||T1||/||T2|| : 4.2312
|
||
|
||
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 | 9 | | 0.962209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064489 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.122140 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.100043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.194638
|
||
|
||
Printed all double excitations greater than 0.046000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8895 %
|
||
|
||
Double Excitation Contribution : 3.1105 %
|
||
|
||
||T1||/||T2|| : 5.5811
|
||
|
||
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 | 17 | | 0.942526 |
|
||
| 5 2 | 2 1 | 18 | | -0.200112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.040929 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.047932 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.039100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.196865
|
||
|
||
Printed all double excitations greater than 0.035273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3223 %
|
||
|
||
Double Excitation Contribution : 4.6777 %
|
||
|
||
||T1||/||T2|| : 4.5142
|
||
|
||
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 | 17 | | 0.225066 |
|
||
| 5 2 | 2 1 | 18 | | 0.909302 |
|
||
| 5 2 | 3 1 | 19 | | 0.237812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.046576 |
|
||
| 5 1 1 2 | 1 11 2 1 | 15 25 | 1383 | -0.071832 |
|
||
| 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | -0.045724 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.084634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.195266
|
||
|
||
Printed all double excitations greater than 0.043256
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2375302122 6.4635258664
|
||
2 0.6310449129 17.1716055785
|
||
3 0.8187682224 22.2798166774
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.100130590461021
|
||
@@ 6 2 -108.706615889795017
|
||
@@ 6 3 -108.518892580332945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4247 % / 0.9610 %
|
||
|
||
||T1||/||T2|| : 8.4360
|
||
|
||
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 | 9 | | 0.980597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.023557 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.037549 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.048899 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.037429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198609
|
||
|
||
|
||
Printed all double excitations greater than 0.023543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2111 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2045 % / 0.5844 %
|
||
|
||
||T1||/||T2|| : 11.2146
|
||
|
||
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 | 17 | | 0.904166 |
|
||
| 5 2 | 2 1 | 18 | | -0.293635 |
|
||
| 5 2 | 3 1 | 19 | | -0.249220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.018275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199210
|
||
|
||
|
||
Printed all double excitations greater than 0.017763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4426 % / 1.1549 %
|
||
|
||
||T1||/||T2|| : 7.8485
|
||
|
||
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 | 17 | | 0.340376 |
|
||
| 5 2 | 2 1 | 18 | | 0.773405 |
|
||
| 5 2 | 3 1 | 19 | | 0.208419 |
|
||
| 6 1 | 1 1 | 1 | | 0.340019 |
|
||
| 6 1 | 2 2 | 10 | | 0.313090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | -0.027482 |
|
||
| 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.032661 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.030018 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.027850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.198396
|
||
|
||
|
||
Printed all double excitations greater than 0.025278
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2786869768 7.5834584003
|
||
2 0.6694706993 18.2172244154
|
||
3 0.8486702574 23.0934924415
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.058973825879022
|
||
@@ 7 2 -108.668190103407696
|
||
@@ 7 3 -108.488990545293646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7100 %
|
||
|
||
Double Excitation Contribution : 5.2900 %
|
||
|
||
||T1||/||T2|| : 4.2312
|
||
|
||
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 | 9 | | 0.962209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064489 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.100043 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.122140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.194638
|
||
|
||
Printed all double excitations greater than 0.046000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8895 %
|
||
|
||
Double Excitation Contribution : 3.1105 %
|
||
|
||
||T1||/||T2|| : 5.5811
|
||
|
||
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 | 20 | | 0.942526 |
|
||
| 5 3 | 2 1 | 21 | | -0.200112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.040929 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.039100 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.047932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.196865
|
||
|
||
Printed all double excitations greater than 0.035273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3223 %
|
||
|
||
Double Excitation Contribution : 4.6777 %
|
||
|
||
||T1||/||T2|| : 4.5142
|
||
|
||
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 | 20 | | 0.225066 |
|
||
| 5 3 | 2 1 | 21 | | 0.909302 |
|
||
| 5 3 | 3 1 | 22 | | 0.237812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.084634 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.046576 |
|
||
| 1 1 5 3 | 12 2 1 1 | 56 19 | 1082 | -0.071832 |
|
||
| 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | -0.045724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.195266
|
||
|
||
Printed all double excitations greater than 0.043256
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2375302122 6.4635258664
|
||
2 0.6310449129 17.1716055785
|
||
3 0.8187682224 22.2798166774
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.100130590461021
|
||
@@ 7 2 -108.706615889795017
|
||
@@ 7 3 -108.518892580332931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4247 % / 0.9610 %
|
||
|
||
||T1||/||T2|| : 8.4360
|
||
|
||
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 | 9 | | 0.980597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.023557 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.037429 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.048899 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.037549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198609
|
||
|
||
|
||
Printed all double excitations greater than 0.023543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2111 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2045 % / 0.5844 %
|
||
|
||
||T1||/||T2|| : 11.2146
|
||
|
||
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 | 20 | | 0.904166 |
|
||
| 5 3 | 2 1 | 21 | | -0.293635 |
|
||
| 5 3 | 3 1 | 22 | | -0.249220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.018275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199210
|
||
|
||
|
||
Printed all double excitations greater than 0.017763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4426 % / 1.1549 %
|
||
|
||
||T1||/||T2|| : 7.8485
|
||
|
||
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 | 20 | | 0.340376 |
|
||
| 5 3 | 2 1 | 21 | | 0.773405 |
|
||
| 5 3 | 3 1 | 22 | | 0.208419 |
|
||
| 7 1 | 1 1 | 1 | | 0.340019 |
|
||
| 7 1 | 2 2 | 10 | | 0.313090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.030018 |
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.027850 |
|
||
| 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.032661 |
|
||
| 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | 0.027482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.198396
|
||
|
||
|
||
Printed all double excitations greater than 0.025278
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
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 0.2910639457 7.9202528571
|
||
2 0.3150411401 8.5727055041
|
||
3 0.9237267096 25.1358824002
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.046596856950785
|
||
@@ 8 2 -109.022619662627875
|
||
@@ 8 3 -108.413934093078808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9676 %
|
||
|
||
Double Excitation Contribution : 2.0324 %
|
||
|
||
||T1||/||T2|| : 6.9428
|
||
|
||
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 | 15 | | 0.691944 |
|
||
| 7 2 | 1 1 | 7 | | -0.691936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.006345 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.006346 |
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007088 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007088 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.011176 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.012299 |
|
||
| 5 3 1 2 | 12 1 1 1 | 12 7 | 354 | 0.006459 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.011176 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.012300 |
|
||
| 5 3 1 2 | 5 1 2 1 | 19 7 | 361 | -0.006460 |
|
||
| 5 3 1 2 | 8 2 2 1 | 22 8 | 421 | 0.005841 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.009546 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.023449 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.019835 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | -0.008551 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.007374 |
|
||
| 6 3 2 2 | 5 1 1 1 | 33 7 | 375 | 0.006004 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.006767 |
|
||
| 6 3 2 2 | 1 2 1 1 | 29 8 | 428 | -0.005841 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.019940 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.024211 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.009635 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.007374 |
|
||
| 7 3 3 2 | 4 1 1 1 | 40 7 | 382 | -0.006004 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.006767 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.009813 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.012363 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.006514 |
|
||
| 1 3 5 2 | 5 6 1 1 | 49 12 | 676 | 0.006296 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.011619 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.007289 |
|
||
| 1 3 5 2 | 12 6 1 1 | 56 12 | 683 | -0.006483 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.011619 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.007288 |
|
||
| 5 2 1 3 | 5 3 1 1 | 5 16 | 860 | 0.006483 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.012363 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.006514 |
|
||
| 5 2 1 3 | 12 3 1 1 | 12 16 | 867 | -0.006296 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007084 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.009547 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.019939 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.024211 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.009634 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.007374 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.023450 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.019836 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | 0.008552 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.007374 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.009812 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.007608 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007084 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.007608 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.006732 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.006200 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.010362 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.019700 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.009663 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.007253 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.019700 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.007253 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.008658 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.005805 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.009663 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007709 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007709 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.008467 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.008467 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006004 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.019521 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.006440 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006004 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.019521 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.006440 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.007516 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.006732 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.006199 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.010362 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.009663 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.009663 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.019699 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.007253 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.019700 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.007253 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.008658 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.005805 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006004 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006004 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007709 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.008467 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.006440 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007709 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.008467 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.019522 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.019522 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.006440 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.007516 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.009546 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.011313 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.007374 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.013589 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.006938 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.007374 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.014333 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.005912 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.009812 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.007525 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009779 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.009026 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.009547 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.006938 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.007374 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.011313 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.007374 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.005913 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.009812 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.007525 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009779 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.009026 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.014333 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.013589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.197957
|
||
|
||
Printed all double excitations greater than 0.005703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5602 %
|
||
|
||
Double Excitation Contribution : 2.4398 %
|
||
|
||
||T1||/||T2|| : 6.3236
|
||
|
||
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 | 15 | | 0.692053 |
|
||
| 7 2 | 1 1 | 7 | | 0.692058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.035551 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.035552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.197545
|
||
|
||
Printed all double excitations greater than 0.031239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5281 %
|
||
|
||
Double Excitation Contribution : 5.4719 %
|
||
|
||
||T1||/||T2|| : 4.1563
|
||
|
||
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 | 16 | | 0.680485 |
|
||
| 7 2 | 2 1 | 8 | | 0.680557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.062478 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.074185 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.074193 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.062471 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.052829 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.052823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.194451
|
||
|
||
Printed all double excitations greater than 0.046784
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
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 0.2519082995 6.8547735238
|
||
2 0.2889969093 7.8640059336
|
||
3 0.9157093760 24.9177196553
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.085752503171392
|
||
@@ 8 2 -109.048663893419047
|
||
@@ 8 3 -108.421951426678064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1378 % / 0.4310 %
|
||
|
||
||T1||/||T2|| : 13.2205
|
||
|
||
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 | 15 | | 0.694510 |
|
||
| 7 2 | 1 1 | 7 | | 0.694517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003168 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003168 |
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | 0.003543 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003543 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005603 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.006049 |
|
||
| 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003256 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005602 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.006049 |
|
||
| 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003256 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003138 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.009942 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.009118 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.004242 |
|
||
| 6 3 2 2 | 5 1 1 1 | 33 7 | (-) 375 | -0.003051 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.003325 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011930 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.010744 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004603 |
|
||
| 7 3 3 2 | 4 1 1 1 | 40 7 | (-) 382 | -0.003051 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | 0.003325 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004421 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003061 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006009 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003461 |
|
||
| 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | -0.003232 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006009 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003285 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003461 |
|
||
| 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | -0.003232 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004421 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003061 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003476 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003138 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010511 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011931 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.007440 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.010745 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004370 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.004602 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.009941 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.009117 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.004242 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003760 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003476 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003759 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003304 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005006 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009324 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003548 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003044 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003663 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003328 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004133 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004365 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.004075 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006984 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.003488 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003858 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004169 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008224 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003864 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.005071 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.003858 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009103 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003913 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004666 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.004345 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003830 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003141 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003650 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003304 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005006 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003044 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004365 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003663 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009324 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003548 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004133 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003328 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.003488 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.004075 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006984 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.003858 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003858 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004169 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003830 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008223 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003864 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.005072 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.004344 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003913 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004666 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009103 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003141 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003650 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004858 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004715 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004386 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.003896 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004964 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003378 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.003672 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006932 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004835 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003636 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004081 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.004705 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004318 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004858 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004715 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010510 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.007440 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003377 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004370 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.003672 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004385 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.003896 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004835 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003636 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004081 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.004705 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004318 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006933 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003284 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199430
|
||
|
||
|
||
Printed all double excitations greater than 0.003017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2474 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1688 % / 0.5839 %
|
||
|
||
||T1||/||T2|| : 11.4833
|
||
|
||
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 | 15 | | -0.696345 |
|
||
| 7 2 | 1 1 | 7 | | 0.696370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.017715 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.017715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.199246
|
||
|
||
|
||
Printed all double excitations greater than 0.017351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5659 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2802 % / 1.1540 %
|
||
|
||
||T1||/||T2|| : 8.2903
|
||
|
||
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 | 16 | | 0.691366 |
|
||
| 7 2 | 2 1 | 8 | | 0.691362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.026333 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.032129 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.032129 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.026333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198561
|
||
|
||
|
||
Printed all double excitations greater than 0.023951
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3376608026879921
|
||
Iter. 1: Coupled cluster CCSD energy : -109.2744464123008044
|
||
Iter. 2: Coupled cluster CCSD energy : -109.2953173402728879
|
||
Iter. 3: Coupled cluster CCSD energy : -109.2989737488797743
|
||
Iter. 4: Coupled cluster CCSD energy : -109.3008836211489410
|
||
Iter. 5: Coupled cluster CCSD energy : -109.3012217152435284
|
||
Iter. 6: Coupled cluster CCSD energy : -109.3012806339365284
|
||
Iter. 7: Coupled cluster CCSD energy : -109.3012969767080591
|
||
Iter. 8: Coupled cluster CCSD energy : -109.3012991621370276
|
||
Iter. 9: Coupled cluster CCSD energy : -109.3012989484882524
|
||
Iter. 10: Coupled cluster CCSD energy : -109.3012990429106566
|
||
Iter. 11: Coupled cluster CCSD energy : -109.3012990129098654
|
||
Iter. 12: Coupled cluster CCSD energy : -109.3012990464666814
|
||
Iter. 13: Coupled cluster CCSD energy : -109.3012990400080895
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.301299040008
|
||
Final 2-norm of the CC vector function: 7.91566169D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8920717143
|
||
|
||
Total RSTAR energy: -109.3376608027
|
||
|
||
Total CCSD energy: -109.3012990400
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
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 0.5332336746 14.5100263925
|
||
2 0.6540278069 17.7970019378
|
||
3 0.7010551506 19.0766810560
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.768065365435859
|
||
@@ 1 2 -108.647271233099374
|
||
@@ 1 3 -108.600243889382838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7529 %
|
||
|
||
Double Excitation Contribution : 98.2471 %
|
||
|
||
||T1||/||T2|| : 0.1336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.033017 |
|
||
| 2 2 | 1 1 | 27 | | 0.077879 |
|
||
| 2 2 | 2 1 | 28 | | -0.027962 |
|
||
| 3 3 | 1 1 | 34 | | 0.077879 |
|
||
| 3 3 | 2 1 | 35 | | -0.027962 |
|
||
| 5 5 | 1 1 | 41 | | -0.041135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.375420 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.375420 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.760785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9366
|
||
|
||
Printed all single excitations greater than 0.026479
|
||
|
||
Printed all double excitations greater than 0.198239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6456 %
|
||
|
||
Double Excitation Contribution : 9.3544 %
|
||
|
||
||T1||/||T2|| : 3.1129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.940759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.092834 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.092834 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.096731 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.096731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.190416
|
||
|
||
Printed all double excitations greater than 0.061170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7993 %
|
||
|
||
Double Excitation Contribution : 93.2007 %
|
||
|
||
||T1||/||T2|| : 0.2701
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.107764 |
|
||
| 1 1 | 2 2 | 15 | | 0.098897 |
|
||
| 2 2 | 1 1 | 27 | | -0.133810 |
|
||
| 3 3 | 1 1 | 34 | | -0.133810 |
|
||
| 5 5 | 1 1 | 41 | | 0.090646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.276615 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.239144 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.276615 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.530079 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.267784 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.530079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.052151
|
||
|
||
Printed all double excitations greater than 0.193081
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
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 0.6189378469 16.8421555546
|
||
2 0.7084345478 19.2774846684
|
||
3 0.7413391176 20.1728635584
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.682361193088184
|
||
@@ 1 2 -108.592864492185910
|
||
@@ 1 3 -108.559959922426387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3698 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3414 % / 1.2888 %
|
||
|
||
||T1||/||T2|| : 7.7681
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.966106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.026187 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.045470 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.045470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.198363
|
||
|
||
|
||
Printed all double excitations greater than 0.025536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5498 %
|
||
|
||
Double Excitation Contribution (+/-): 13.6832 % / 1.7670 %
|
||
|
||
||T1||/||T2|| : 2.3393
|
||
|
||
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 | 27 | | -0.587314 |
|
||
| 3 3 | 1 1 | 34 | | -0.587314 |
|
||
| 5 5 | 1 1 | 41 | | -0.289064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.355693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
|
||
Printed all single excitations greater than 0.183902
|
||
|
||
|
||
Printed all double excitations greater than 0.078613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0475 %
|
||
|
||
Double Excitation Contribution (+/-): 4.6741 % / 2.2783 %
|
||
|
||
||T1||/||T2|| : 3.6583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.547439 |
|
||
| 5 5 | 1 1 | 41 | | -0.739209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.199866 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.059617 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.059617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9451
|
||
|
||
|
||
Printed all single excitations greater than 0.192922
|
||
|
||
|
||
Printed all double excitations greater than 0.052735
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.4624207900 12.5831097821
|
||
2 0.6546271353 17.8133104937
|
||
3 0.6604081391 17.9706196075
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.838878250052758
|
||
@@ 2 2 -108.646671904678854
|
||
@@ 2 3 -108.640890900941486
|
||
|
||
|
||
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 : 74.5776 %
|
||
|
||
Double Excitation Contribution : 25.4224 %
|
||
|
||
||T1||/||T2|| : 1.7128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.850429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.367921 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.164596 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.199055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.172717
|
||
|
||
Printed all double excitations greater than 0.100841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.5576 %
|
||
|
||
Double Excitation Contribution : 55.4424 %
|
||
|
||
||T1||/||T2|| : 0.8965
|
||
|
||
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 | 15 | | 0.549719 |
|
||
| 6 5 | 1 1 | 31 | | -0.351628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.450327 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.516105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9460
|
||
|
||
Printed all single excitations greater than 0.133503
|
||
|
||
Printed all double excitations greater than 0.148919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.5283 %
|
||
|
||
Double Excitation Contribution : 16.4717 %
|
||
|
||
||T1||/||T2|| : 2.2519
|
||
|
||
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 | 15 | | 0.902227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.110676 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.195460 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.251225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.182788
|
||
|
||
Printed all double excitations greater than 0.081171
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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 0.3901440060 10.6163584441
|
||
2 0.5702789497 15.5180796076
|
||
3 0.6328784292 17.2214980952
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.911155034022570
|
||
@@ 2 2 -108.731020090290784
|
||
@@ 2 3 -108.668420610808155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2045 % / 2.6199 %
|
||
|
||
||T1||/||T2|| : 5.8656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.969994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.047714 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.095964 |
|
||
| 8 5 3 1 | 2 12 1 1 | 32 12 | (-) 3398 | 0.034558 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.034815 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.057473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.197155
|
||
|
||
|
||
Printed all double excitations greater than 0.033612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.9658 %
|
||
|
||
Double Excitation Contribution (+/-): 14.4060 % / 79.6282 %
|
||
|
||
||T1||/||T2|| : 0.2519
|
||
|
||
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 | 15 | | -0.103382 |
|
||
| 2 1 | 1 2 | 8 | | 0.197250 |
|
||
| 2 1 | 2 2 | 9 | | -0.053023 |
|
||
| 6 5 | 1 1 | 31 | | 0.051278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.583433 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.364372 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.625579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.048850
|
||
|
||
|
||
Printed all double excitations greater than 0.193942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8361 %
|
||
|
||
Double Excitation Contribution (+/-): 4.1830 % / 6.9808 %
|
||
|
||
||T1||/||T2|| : 2.8209
|
||
|
||
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 | 15 | | 0.929471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.192706 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.193774 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.086272 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.111987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.188506
|
||
|
||
|
||
Printed all double excitations greater than 0.066825
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.4624207900 12.5831097821
|
||
2 0.6546271353 17.8133104937
|
||
3 0.6604081391 17.9706196075
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.838878250052773
|
||
@@ 3 2 -108.646671904678854
|
||
@@ 3 3 -108.640890900941486
|
||
|
||
|
||
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 : 74.5776 %
|
||
|
||
Double Excitation Contribution : 25.4224 %
|
||
|
||
||T1||/||T2|| : 1.7128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.850429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.164596 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.367921 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.199055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.172717
|
||
|
||
Printed all double excitations greater than 0.100841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.5576 %
|
||
|
||
Double Excitation Contribution : 55.4424 %
|
||
|
||
||T1||/||T2|| : 0.8965
|
||
|
||
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 | 18 | | 0.549719 |
|
||
| 7 5 | 1 1 | 31 | | -0.351628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.450327 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.516105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9460
|
||
|
||
Printed all single excitations greater than 0.133503
|
||
|
||
Printed all double excitations greater than 0.148919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.5283 %
|
||
|
||
Double Excitation Contribution : 16.4717 %
|
||
|
||
||T1||/||T2|| : 2.2519
|
||
|
||
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 | 18 | | 0.902227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.110676 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.251225 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.195460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.182788
|
||
|
||
Printed all double excitations greater than 0.081171
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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 0.3901440060 10.6163584441
|
||
2 0.5702789497 15.5180796076
|
||
3 0.6328784292 17.2214980952
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.911155034022570
|
||
@@ 3 2 -108.731020090290784
|
||
@@ 3 3 -108.668420610808170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2045 % / 2.6199 %
|
||
|
||
||T1||/||T2|| : 5.8656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.969994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.095964 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.047714 |
|
||
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.034815 |
|
||
| 5 5 3 1 | 13 12 1 1 | 32 12 | (-) 3398 | 0.034558 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.057473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.197155
|
||
|
||
|
||
Printed all double excitations greater than 0.033612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.9658 %
|
||
|
||
Double Excitation Contribution (+/-): 14.4060 % / 79.6282 %
|
||
|
||
||T1||/||T2|| : 0.2519
|
||
|
||
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 | 18 | | -0.103382 |
|
||
| 3 1 | 1 2 | 8 | | 0.197250 |
|
||
| 3 1 | 2 2 | 9 | | -0.053023 |
|
||
| 7 5 | 1 1 | 31 | | 0.051278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.583433 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.364372 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.625579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.048850
|
||
|
||
|
||
Printed all double excitations greater than 0.193942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8361 %
|
||
|
||
Double Excitation Contribution (+/-): 4.1830 % / 6.9808 %
|
||
|
||
||T1||/||T2|| : 2.8209
|
||
|
||
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 | 18 | | 0.929471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.193774 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.192706 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.111987 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.086272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.188506
|
||
|
||
|
||
Printed all double excitations greater than 0.066825
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
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 0.5964632289 16.2305900887
|
||
2 0.6708562838 18.2549280880
|
||
3 0.6790045177 18.4766528113
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.704835811109206
|
||
@@ 4 2 -108.630442756213270
|
||
@@ 4 3 -108.622294522312771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0211 %
|
||
|
||
Double Excitation Contribution : 99.9789 %
|
||
|
||
||T1||/||T2|| : 0.0145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | 0.010274 |
|
||
| 3 2 | 5 1 | 11 | | -0.010274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.486766 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.486761 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.486760 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.486766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.002906
|
||
|
||
Printed all double excitations greater than 0.199979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.1767 %
|
||
|
||
Double Excitation Contribution : 80.8233 %
|
||
|
||
||T1||/||T2|| : 0.4871
|
||
|
||
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 | 14 | | -0.301436 |
|
||
| 3 2 | 1 1 | 7 | | -0.301436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.272253 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.532077 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.219445 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.532077 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.219445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.087583
|
||
|
||
Printed all double excitations greater than 0.179804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3249 %
|
||
|
||
Double Excitation Contribution : 98.6751 %
|
||
|
||
||T1||/||T2|| : 0.1159
|
||
|
||
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 | 14 | | -0.078584 |
|
||
| 3 2 | 1 1 | 7 | | -0.078584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.314253 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.592614 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.314253 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.592614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
Printed all single excitations greater than 0.023021
|
||
|
||
Printed all double excitations greater than 0.198671
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
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 0.5323632130 14.4863399285
|
||
2 0.5907146116 16.0741622542
|
||
3 0.6637509917 18.0615832540
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.768935826995190
|
||
@@ 4 2 -108.710584428427580
|
||
@@ 4 3 -108.637548048341756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6437 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0815 % / 99.2748 %
|
||
|
||
||T1||/||T2|| : 0.0805
|
||
|
||
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 | 14 | | -0.053847 |
|
||
| 3 2 | 1 1 | 7 | | -0.053847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.492117 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.472509 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.492117 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.472509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.016046
|
||
|
||
|
||
Printed all double excitations greater than 0.199355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0429 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2071 % / 96.7501 %
|
||
|
||
||T1||/||T2|| : 0.1772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.119221 |
|
||
| 3 2 | 1 1 | 7 | | -0.119221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.503523 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.449450 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.503523 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.449450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.034888
|
||
|
||
|
||
Printed all double excitations greater than 0.196934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7749 % / 97.3379 %
|
||
|
||
||T1||/||T2|| : 0.1387
|
||
|
||
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 | 14 | | 0.093522 |
|
||
| 3 2 | 1 1 | 7 | | -0.093522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.260757 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.907347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
|
||
Printed all single excitations greater than 0.027474
|
||
|
||
|
||
Printed all double excitations greater than 0.198104
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
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 0.2870645015 7.8114224423
|
||
2 0.4820451802 13.1171166060
|
||
3 0.6486958185 17.6519111529
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.014234538548408
|
||
@@ 5 2 -108.819253859769788
|
||
@@ 5 3 -108.652603221496406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0925 %
|
||
|
||
Double Excitation Contribution : 3.9075 %
|
||
|
||
||T1||/||T2|| : 4.9590
|
||
|
||
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 | 29 | | 0.686080 |
|
||
| 7 3 | 1 1 | 37 | | -0.686080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.046641 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.040355 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.040355 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.046641 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.053053 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.049281 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.053053 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.049281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.196054
|
||
|
||
Printed all double excitations greater than 0.039535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4112 %
|
||
|
||
Double Excitation Contribution : 3.5888 %
|
||
|
||
||T1||/||T2|| : 5.1831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | -0.257935 |
|
||
| 5 1 | 2 2 | 16 | | 0.300529 |
|
||
| 6 2 | 1 1 | 29 | | 0.611283 |
|
||
| 7 3 | 1 1 | 37 | | 0.611283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.050574 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.050574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.196378
|
||
|
||
Printed all double excitations greater than 0.037888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9185 %
|
||
|
||
Double Excitation Contribution : 6.0815 %
|
||
|
||
||T1||/||T2|| : 3.9298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.920986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.056387 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.060472 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.058422 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.080873 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.080873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9336
|
||
|
||
Printed all single excitations greater than 0.193823
|
||
|
||
Printed all double excitations greater than 0.049321
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
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 0.1722789641 4.6879490833
|
||
2 0.2236348363 6.0854134520
|
||
3 0.5856892422 15.9374149977
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.129020075912891
|
||
@@ 5 2 -109.077664203756555
|
||
@@ 5 3 -108.715609797786996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1617 % / 0.4222 %
|
||
|
||
||T1||/||T2|| : 13.0488
|
||
|
||
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 | 29 | | 0.691033 |
|
||
| 7 3 | 1 1 | 37 | | 0.691033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003818 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003606 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003606 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003818 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005315 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005704 |
|
||
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003085 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003100 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003100 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005315 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005704 |
|
||
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003085 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.006475 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003479 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005164 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003142 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003552 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004572 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004128 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004942 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009063 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003142 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003552 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004572 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004128 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004942 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003155 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006886 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.006475 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010964 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003911 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008825 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004188 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009063 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005164 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003479 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004062 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003641 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004062 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003641 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003550 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003505 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005911 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003579 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006482 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003377 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006482 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003477 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011147 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003367 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003856 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011147 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003856 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003310 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004709 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003393 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004279 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003131 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004618 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003128 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006322 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003405 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003224 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.003121 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003424 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011612 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011748 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004168 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003684 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.005641 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.005743 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011612 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003224 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007923 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003424 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003617 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004729 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003550 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003505 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005911 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011147 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003131 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004618 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006482 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003377 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003477 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003856 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003579 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011147 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003367 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003856 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004709 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003393 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003310 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004279 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006482 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003224 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011612 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003424 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.003121 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003128 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006322 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003405 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003224 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007923 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003424 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.011748 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003684 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005641 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.005743 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011612 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004168 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003617 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004729 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003142 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003142 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006886 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010964 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003911 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008825 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004188 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.199415
|
||
|
||
|
||
Printed all double excitations greater than 0.003056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0949 % / 0.5532 %
|
||
|
||
||T1||/||T2|| : 12.3807
|
||
|
||
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 | 29 | | -0.693863 |
|
||
| 7 3 | 1 1 | 37 | | 0.693863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003592 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003888 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003888 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003592 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.005299 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005733 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005299 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005733 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.011916 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.015332 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.005356 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004011 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012209 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003459 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005138 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004946 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003470 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004489 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004141 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004953 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.008541 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003725 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003582 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004489 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004141 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004953 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003470 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003725 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003582 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.004013 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.011916 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003923 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.015332 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005356 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012209 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003459 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005138 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.008541 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004946 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004011 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003710 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003422 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003710 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003422 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003661 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003533 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005829 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003601 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.006176 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003415 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003278 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011396 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003397 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003932 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003927 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003564 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004483 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003533 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004291 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003486 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004561 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006191 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003314 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003884 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.003369 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011463 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.004549 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.012222 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004225 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.005036 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003580 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005900 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.005981 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003452 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004126 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003363 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004674 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003661 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003533 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005829 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003927 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003486 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004561 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006176 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003415 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003278 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003601 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011396 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003397 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003932 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004483 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003533 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003564 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004291 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003452 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004126 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006191 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.005036 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003314 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003884 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.004549 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003369 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.012222 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003580 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005900 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.005981 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011463 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004225 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003363 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004674 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005053 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006304 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003373 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.005909 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004882 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004705 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006951 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003265 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005053 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006304 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003373 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004013 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.005909 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003923 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003265 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004882 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004705 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.199351
|
||
|
||
|
||
Printed all double excitations greater than 0.003220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1253 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2814 % / 1.5933 %
|
||
|
||
||T1||/||T2|| : 7.2347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.914591 |
|
||
| 5 1 | 2 2 | 16 | | -0.292137 |
|
||
| 5 1 | 3 2 | 17 | | -0.219483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.040902 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.040902 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.039219 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.039219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198116
|
||
|
||
|
||
Printed all double excitations greater than 0.027384
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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 0.2733165438 7.4373214831
|
||
2 0.6441619552 17.5285384552
|
||
3 0.7712756040 20.9874767912
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.027982496250957
|
||
@@ 6 2 -108.657137084851456
|
||
@@ 6 3 -108.530023436045184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1709 %
|
||
|
||
Double Excitation Contribution : 5.8291 %
|
||
|
||
||T1||/||T2|| : 4.0194
|
||
|
||
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 | 9 | | 0.958933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.056851 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.140497 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.085927 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.052441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.194083
|
||
|
||
Printed all double excitations greater than 0.048287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3062 %
|
||
|
||
Double Excitation Contribution : 5.6938 %
|
||
|
||
||T1||/||T2|| : 4.0698
|
||
|
||
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 | 17 | | 0.914259 |
|
||
| 5 2 | 2 1 | 18 | | -0.226663 |
|
||
| 5 2 | 3 1 | 19 | | -0.194679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.101438 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.058831 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.066249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.194223
|
||
|
||
Printed all double excitations greater than 0.047723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.9210 %
|
||
|
||
Double Excitation Contribution : 52.0790 %
|
||
|
||
||T1||/||T2|| : 0.9592
|
||
|
||
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 | 17 | | 0.171328 |
|
||
| 6 1 | 1 1 | 1 | | -0.628668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.522339 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.178630 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.387076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9376
|
||
|
||
Printed all single excitations greater than 0.138450
|
||
|
||
Printed all double excitations greater than 0.144332
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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 0.2274858691 6.1902053851
|
||
2 0.6056145726 16.4796108190
|
||
3 0.7487174948 20.3736394159
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.073813170956498
|
||
@@ 6 2 -108.695684467377163
|
||
@@ 6 3 -108.552581545200638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2330 % / 1.0650 %
|
||
|
||
||T1||/||T2|| : 8.7201
|
||
|
||
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 | 9 | | 0.979735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.032206 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.050545 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.026592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198698
|
||
|
||
|
||
Printed all double excitations greater than 0.022786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7622 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1676 % / 1.0701 %
|
||
|
||
||T1||/||T2|| : 8.9326
|
||
|
||
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 | 17 | | 0.888178 |
|
||
| 5 2 | 2 1 | 18 | | -0.322057 |
|
||
| 5 2 | 3 1 | 19 | | -0.264256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.040946 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.035676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198758
|
||
|
||
|
||
Printed all double excitations greater than 0.022251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.5853 %
|
||
|
||
Double Excitation Contribution (+/-): 7.0941 % / 49.3206 %
|
||
|
||
||T1||/||T2|| : 0.8790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | -0.181824 |
|
||
| 6 1 | 1 1 | 1 | | 0.602131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.381639 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.251450 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.529732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9408
|
||
|
||
|
||
Printed all single excitations greater than 0.132038
|
||
|
||
|
||
Printed all double excitations greater than 0.150219
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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 0.2733165438 7.4373214831
|
||
2 0.6441619552 17.5285384552
|
||
3 0.7712756040 20.9874767912
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.027982496250971
|
||
@@ 7 2 -108.657137084851456
|
||
@@ 7 3 -108.530023436045170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1709 %
|
||
|
||
Double Excitation Contribution : 5.8291 %
|
||
|
||
||T1||/||T2|| : 4.0194
|
||
|
||
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 | 9 | | 0.958933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.056851 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.085927 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.140497 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.194083
|
||
|
||
Printed all double excitations greater than 0.048287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3062 %
|
||
|
||
Double Excitation Contribution : 5.6938 %
|
||
|
||
||T1||/||T2|| : 4.0698
|
||
|
||
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 | 20 | | 0.914259 |
|
||
| 5 3 | 2 1 | 21 | | -0.226663 |
|
||
| 5 3 | 3 1 | 22 | | -0.194679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.101438 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.058831 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.066249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.194223
|
||
|
||
Printed all double excitations greater than 0.047723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.9210 %
|
||
|
||
Double Excitation Contribution : 52.0790 %
|
||
|
||
||T1||/||T2|| : 0.9592
|
||
|
||
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 | 20 | | 0.171328 |
|
||
| 7 1 | 1 1 | 1 | | -0.628668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.178630 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.522339 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.387076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9376
|
||
|
||
Printed all single excitations greater than 0.138450
|
||
|
||
Printed all double excitations greater than 0.144332
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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 0.2274858691 6.1902053851
|
||
2 0.6056145726 16.4796108190
|
||
3 0.7487174948 20.3736394159
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.073813170956498
|
||
@@ 7 2 -108.695684467377163
|
||
@@ 7 3 -108.552581545200638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2330 % / 1.0650 %
|
||
|
||
||T1||/||T2|| : 8.7201
|
||
|
||
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 | 9 | | 0.979735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.026592 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.050545 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.032206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198698
|
||
|
||
|
||
Printed all double excitations greater than 0.022786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7622 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1676 % / 1.0701 %
|
||
|
||
||T1||/||T2|| : 8.9326
|
||
|
||
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 | 20 | | 0.888178 |
|
||
| 5 3 | 2 1 | 21 | | -0.322057 |
|
||
| 5 3 | 3 1 | 22 | | -0.264256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.040946 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.035676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198758
|
||
|
||
|
||
Printed all double excitations greater than 0.022251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.5853 %
|
||
|
||
Double Excitation Contribution (+/-): 7.0941 % / 49.3206 %
|
||
|
||
||T1||/||T2|| : 0.8790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | -0.181824 |
|
||
| 7 1 | 1 1 | 1 | | 0.602131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.251450 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.381639 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.529732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9408
|
||
|
||
|
||
Printed all single excitations greater than 0.132038
|
||
|
||
|
||
Printed all double excitations greater than 0.150219
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
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 0.2676277304 7.2825209968
|
||
2 0.2870644892 7.8114221086
|
||
3 0.8904229946 24.2296422166
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.033671309620175
|
||
@@ 8 2 -109.014234550809206
|
||
@@ 8 3 -108.410876045364262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3031 %
|
||
|
||
Double Excitation Contribution : 2.6969 %
|
||
|
||
||T1||/||T2|| : 6.0066
|
||
|
||
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 | 15 | | 0.689124 |
|
||
| 7 2 | 1 1 | 7 | | -0.689124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.006607 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.006607 |
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007211 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007211 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009829 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.010990 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009830 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.010990 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012515 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.006958 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.026582 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.017930 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | -0.007396 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.009427 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.020632 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.024352 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.009134 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.009427 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014060 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014571 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.012507 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.012507 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014570 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.006590 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012515 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.006958 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.020632 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.024352 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.009134 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.009427 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.026582 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.017930 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | 0.007396 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.009427 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014060 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.007030 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.006590 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.007030 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.007078 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007392 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.011428 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.022403 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.012646 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.006844 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.007661 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.022403 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.007661 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.008357 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007115 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.008767 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.012646 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.009180 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.009180 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.010270 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.010270 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006617 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.023496 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.006908 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006617 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.023496 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.006908 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.006813 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.009906 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.007078 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007392 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.011428 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.012646 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.012646 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.006844 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.022403 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.007661 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.022403 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.007661 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.008357 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007115 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.008767 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006617 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006617 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.009180 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.010270 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.006908 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.009180 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.010270 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.023496 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.023496 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.006908 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.006813 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.009906 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012515 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.006605 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.021138 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.009427 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.016185 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.012555 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.014716 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.009427 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018249 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.006958 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.007596 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014060 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.008894 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009825 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.009948 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012515 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.012555 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.014716 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.009427 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.006958 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.006605 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.021138 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.009427 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.007596 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014060 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.008894 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009825 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.009948 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018249 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.016186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.197285
|
||
|
||
Printed all double excitations greater than 0.006569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0925 %
|
||
|
||
Double Excitation Contribution : 3.9075 %
|
||
|
||
||T1||/||T2|| : 4.9590
|
||
|
||
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 | 15 | | 0.686080 |
|
||
| 7 2 | 1 1 | 7 | | 0.686080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.053054 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.049281 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.053054 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.049281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.196054
|
||
|
||
Printed all double excitations greater than 0.039535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.0544 %
|
||
|
||
Double Excitation Contribution : 13.9456 %
|
||
|
||
||T1||/||T2|| : 2.4841
|
||
|
||
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 | 16 | | 0.647927 |
|
||
| 7 2 | 2 1 | 8 | | 0.647972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.081448 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.107718 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.107724 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.081443 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.077287 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.077291 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.099163 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.114092 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.114086 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.099158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.185531
|
||
|
||
Printed all double excitations greater than 0.074688
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
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 0.2236347451 6.0854109707
|
||
2 0.2589745193 7.0470551462
|
||
3 0.7929816597 21.5781286128
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.077664294942778
|
||
@@ 8 2 -109.042324520674299
|
||
@@ 8 3 -108.508317380334773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0949 % / 0.5532 %
|
||
|
||
||T1||/||T2|| : 12.3805
|
||
|
||
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 | 15 | | 0.693862 |
|
||
| 7 2 | 1 1 | 7 | | 0.693862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003592 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003592 |
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | 0.003888 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003888 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005298 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005733 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005298 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005733 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007802 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007691 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012659 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009666 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003864 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003905 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006819 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006819 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003905 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003422 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.004012 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012659 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003922 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009666 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003864 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007802 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007691 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003710 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003422 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003710 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003660 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003532 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005829 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011396 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003489 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004561 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003414 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003279 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003932 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003601 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003927 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003397 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003564 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004481 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003532 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004292 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006176 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006191 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004550 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.005036 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012221 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004224 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003581 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.005899 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.003314 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003452 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011463 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004126 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004705 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.005981 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003884 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003369 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003363 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004674 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003660 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003532 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005829 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003601 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003414 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006176 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003279 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003927 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003397 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011396 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003932 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004481 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003532 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003564 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004292 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003489 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004561 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006191 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.003314 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003452 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004550 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.005036 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003884 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012221 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003581 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.005899 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.005981 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004126 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004705 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011463 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003369 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004224 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003363 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004674 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005053 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006305 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007048 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005039 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.005161 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006262 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004882 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008653 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003374 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004011 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006951 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004490 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004141 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.004954 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004947 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005053 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006305 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.004012 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.005161 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003922 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006262 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004882 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003374 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007048 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004011 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006951 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004490 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004141 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.004954 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004947 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008653 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.199351
|
||
|
||
|
||
Printed all double excitations greater than 0.003220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1158 % / 0.9283 %
|
||
|
||
||T1||/||T2|| : 9.7354
|
||
|
||
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 | 15 | | -0.694717 |
|
||
| 7 2 | 1 1 | 7 | | 0.694717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.026572 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.024786 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.026572 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.024786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198953
|
||
|
||
|
||
Printed all double excitations greater than 0.020436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5846 % / 96.0898 %
|
||
|
||
||T1||/||T2|| : 0.1855
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.093108 |
|
||
| 8 1 | 1 2 | 4 | | -0.145744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.675687 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.675687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.036472
|
||
|
||
|
||
Printed all double excitations greater than 0.196646
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3012990400080895
|
||
Iter. 1: Coupled cluster CC3 energy : -109.3334980848877365
|
||
Iter. 2: Coupled cluster CC3 energy : -109.3283589993159381
|
||
Iter. 3: Coupled cluster CC3 energy : -109.3294134313274384
|
||
Iter. 4: Coupled cluster CC3 energy : -109.3295559903372833
|
||
Iter. 5: Coupled cluster CC3 energy : -109.3295940487336253
|
||
Iter. 6: Coupled cluster CC3 energy : -109.3296183020801067
|
||
Iter. 7: Coupled cluster CC3 energy : -109.3296267030237914
|
||
Iter. 8: Coupled cluster CC3 energy : -109.3296280823649198
|
||
Iter. 9: Coupled cluster CC3 energy : -109.3296284130467910
|
||
Iter. 10: Coupled cluster CC3 energy : -109.3296284534998648
|
||
Iter. 11: Coupled cluster CC3 energy : -109.3296285258912377
|
||
Iter. 12: Coupled cluster CC3 energy : -109.3296285279073601
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.329628527907
|
||
Final 2-norm of the CC vector function: 1.36434920D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8920717143
|
||
|
||
Total RSTAR energy: -109.3012990400
|
||
|
||
Total CC3 energy: -109.3296285279
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
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= 0.701055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4463063405 12.1446133068
|
||
2 0.5870315952 15.9739422805
|
||
3 0.6173343071 16.7985210176
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.883322187401703
|
||
@@ 1 2 -108.742596932701545
|
||
@@ 1 3 -108.712294220766609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0262 %
|
||
|
||
Double Excitation Contribution : 98.9738 %
|
||
|
||
||T1||/||T2|| : 0.1018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.031872 |
|
||
| 2 2 | 1 1 | 27 | | 0.059410 |
|
||
| 2 2 | 2 1 | 28 | | -0.023000 |
|
||
| 3 3 | 1 1 | 34 | | 0.059410 |
|
||
| 3 3 | 2 1 | 35 | | -0.023000 |
|
||
| 5 5 | 1 1 | 41 | | -0.025314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.367522 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.367522 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.771302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9353
|
||
|
||
Printed all single excitations greater than 0.020260
|
||
|
||
Printed all double excitations greater than 0.198971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.6418 %
|
||
|
||
Double Excitation Contribution : 94.3582 %
|
||
|
||
||T1||/||T2|| : 0.2445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.222888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.530655 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.530655 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.306380 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.306380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8948
|
||
|
||
Printed all single excitations greater than 0.047505
|
||
|
||
Printed all double excitations greater than 0.194276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1505 %
|
||
|
||
Double Excitation Contribution : 97.8495 %
|
||
|
||
||T1||/||T2|| : 0.1482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.099601 |
|
||
| 2 2 | 1 1 | 27 | | -0.055299 |
|
||
| 3 3 | 1 1 | 34 | | -0.055299 |
|
||
| 5 5 | 1 1 | 41 | | 0.064656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.255876 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.253966 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.255876 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.270093 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.270093 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.482659 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.199601 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.482659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9313
|
||
|
||
Printed all single excitations greater than 0.029329
|
||
|
||
Printed all double excitations greater than 0.197838
|
||
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= 0.617334
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448798 12.212428
|
||
2 0.590723 16.074395
|
||
3 0.619823 16.866239
|
||
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= 0.619823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448729 12.210539
|
||
2 0.590622 16.071638
|
||
3 0.619754 16.864365
|
||
|
||
Converged root to diff. 0.000069 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.709874515566014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0377 %
|
||
|
||
Double Excitation Contribution : 98.9623 %
|
||
|
||
||T1||/||T2|| : 0.1024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.031614 |
|
||
| 2 2 | 1 1 | 27 | | 0.059801 |
|
||
| 2 2 | 2 1 | 28 | | -0.023122 |
|
||
| 3 3 | 1 1 | 34 | | 0.059801 |
|
||
| 3 3 | 2 1 | 35 | | -0.023122 |
|
||
| 5 5 | 1 1 | 41 | | -0.025664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.367598 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.367598 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.771031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9352
|
||
|
||
Printed all single excitations greater than 0.020374
|
||
|
||
Printed all double excitations greater than 0.198960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.3613 %
|
||
|
||
Double Excitation Contribution : 93.6387 %
|
||
|
||
||T1||/||T2|| : 0.2606
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.237410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.527593 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.527593 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.305131 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.305131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8940
|
||
|
||
Printed all single excitations greater than 0.050443
|
||
|
||
Printed all double excitations greater than 0.193534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3460 %
|
||
|
||
Double Excitation Contribution : 97.6540 %
|
||
|
||
||T1||/||T2|| : 0.1550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.107727 |
|
||
| 2 2 | 1 1 | 27 | | -0.055907 |
|
||
| 3 3 | 1 1 | 34 | | -0.055907 |
|
||
| 5 5 | 1 1 | 41 | | 0.065556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.256635 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.253506 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.256635 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.266568 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.266568 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.483586 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.200397 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.483586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9317
|
||
|
||
Printed all single excitations greater than 0.030633
|
||
|
||
Printed all double excitations greater than 0.197640
|
||
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= 0.590622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.449564 12.233271
|
||
2 0.591839 16.104754
|
||
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= 0.591839
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.449530 12.232344
|
||
2 0.591791 16.103448
|
||
|
||
Converged root to diff. 0.000048 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.737837678098330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0404 %
|
||
|
||
Double Excitation Contribution : 98.9596 %
|
||
|
||
||T1||/||T2|| : 0.1025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.031538 |
|
||
| 2 2 | 1 1 | 27 | | 0.059889 |
|
||
| 2 2 | 2 1 | 28 | | -0.023160 |
|
||
| 3 3 | 1 1 | 34 | | 0.059889 |
|
||
| 3 3 | 2 1 | 35 | | -0.023160 |
|
||
| 5 5 | 1 1 | 41 | | -0.025748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.367604 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.367604 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.770964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9352
|
||
|
||
Printed all single excitations greater than 0.020400
|
||
|
||
Printed all double excitations greater than 0.198957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.6033 %
|
||
|
||
Double Excitation Contribution : 93.3967 %
|
||
|
||
||T1||/||T2|| : 0.2659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.242114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.526673 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.526673 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.304589 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.304589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8938
|
||
|
||
Printed all single excitations greater than 0.051394
|
||
|
||
Printed all double excitations greater than 0.193284
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.449530
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453400 12.337638
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.453400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453304 12.335021
|
||
|
||
Converged root to diff. 0.000096 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.876324843885911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0613 %
|
||
|
||
Double Excitation Contribution : 98.9387 %
|
||
|
||
||T1||/||T2|| : 0.1036
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.031197 |
|
||
| 2 2 | 1 1 | 27 | | 0.060563 |
|
||
| 2 2 | 2 1 | 28 | | -0.023355 |
|
||
| 3 3 | 1 1 | 34 | | 0.060563 |
|
||
| 3 3 | 2 1 | 35 | | -0.023355 |
|
||
| 5 5 | 1 1 | 41 | | -0.026362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.367814 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.367814 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.770489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9351
|
||
|
||
Printed all single excitations greater than 0.020604
|
||
|
||
Printed all double excitations greater than 0.198936
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
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= 0.741339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6107149760 16.6183998555
|
||
2 0.6199570767 16.8698902085
|
||
3 0.7210967744 19.6220413808
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.718913551876781
|
||
@@ 1 2 -108.709671451180853
|
||
@@ 1 3 -108.608531753505957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5262 % / 1.6654 %
|
||
|
||
||T1||/||T2|| : 6.6805
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.961418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.030165 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050436 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.197796
|
||
|
||
|
||
Printed all double excitations greater than 0.029608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.9280 %
|
||
|
||
Double Excitation Contribution (+/-): 81.0651 % / 6.0069 %
|
||
|
||
||T1||/||T2|| : 0.3853
|
||
|
||
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 | 27 | | -0.232012 |
|
||
| 2 2 | 2 1 | 28 | | 0.072720 |
|
||
| 3 3 | 1 1 | 34 | | -0.232012 |
|
||
| 3 3 | 2 1 | 35 | | 0.072720 |
|
||
| 5 5 | 1 1 | 41 | | -0.082611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.867895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9372
|
||
|
||
|
||
Printed all single excitations greater than 0.071911
|
||
|
||
|
||
Printed all double excitations greater than 0.186625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2632 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1658 % / 2.5709 %
|
||
|
||
||T1||/||T2|| : 5.0755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.365366 |
|
||
| 2 2 | 1 1 | 27 | | -0.481071 |
|
||
| 3 3 | 1 1 | 34 | | -0.481071 |
|
||
| 5 5 | 1 1 | 41 | | -0.555436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.047508 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.047508 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.077721 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.065083 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.065083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
|
||
Printed all single excitations greater than 0.196228
|
||
|
||
|
||
Printed all double excitations greater than 0.038661
|
||
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= 0.721097
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.610795 16.620577
|
||
2 0.620729 16.890904
|
||
3 0.721266 19.626649
|
||
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= 0.721266
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.610795 16.620573
|
||
2 0.620724 16.890748
|
||
3 0.721265 19.626627
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.608363243214953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5146 % / 1.6645 %
|
||
|
||
||T1||/||T2|| : 6.7000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.961599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050486 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.197809
|
||
|
||
|
||
Printed all double excitations greater than 0.029524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.1503 %
|
||
|
||
Double Excitation Contribution (+/-): 80.8525 % / 5.9972 %
|
||
|
||
||T1||/||T2|| : 0.3891
|
||
|
||
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 | 27 | | -0.234325 |
|
||
| 2 2 | 2 1 | 28 | | 0.072806 |
|
||
| 3 3 | 1 1 | 34 | | -0.234325 |
|
||
| 3 3 | 2 1 | 35 | | 0.072806 |
|
||
| 5 5 | 1 1 | 41 | | -0.082512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.866755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
|
||
Printed all single excitations greater than 0.072527
|
||
|
||
|
||
Printed all double excitations greater than 0.186386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2653 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1703 % / 2.5645 %
|
||
|
||
||T1||/||T2|| : 5.0770
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.366156 |
|
||
| 2 2 | 1 1 | 27 | | -0.479915 |
|
||
| 3 3 | 1 1 | 34 | | -0.479915 |
|
||
| 5 5 | 1 1 | 41 | | -0.556832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.047417 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.047417 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.078020 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.064942 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.064942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
|
||
Printed all single excitations greater than 0.196230
|
||
|
||
|
||
Printed all double excitations greater than 0.038651
|
||
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= 0.620724
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611219 16.632104
|
||
2 0.624381 16.990281
|
||
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= 0.624381
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611215 16.632019
|
||
2 0.624255 16.986834
|
||
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= 0.624255
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611216 16.632022
|
||
2 0.624258 16.986928
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.705370383016529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4787 % / 1.6511 %
|
||
|
||
||T1||/||T2|| : 6.7789
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.962252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.029416 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050480 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.197859
|
||
|
||
|
||
Printed all double excitations greater than 0.029188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.3502 %
|
||
|
||
Double Excitation Contribution (+/-): 79.7171 % / 5.9326 %
|
||
|
||
||T1||/||T2|| : 0.4093
|
||
|
||
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 | 27 | | -0.245790 |
|
||
| 3 3 | 1 1 | 34 | | -0.245790 |
|
||
| 5 5 | 1 1 | 41 | | -0.082793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.860633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9319
|
||
|
||
|
||
Printed all single excitations greater than 0.075763
|
||
|
||
|
||
Printed all double excitations greater than 0.185094
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.611216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611254 16.633066
|
||
|
||
Converged root to diff. -0.000038 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.718374570804016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8717 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4783 % / 1.6500 %
|
||
|
||
||T1||/||T2|| : 6.7813
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.962267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.029404 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050459 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.197860
|
||
|
||
|
||
Printed all double excitations greater than 0.029177
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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= 0.660408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4301655829 11.7054009496
|
||
2 0.5622306148 15.2990732735
|
||
3 0.6019040311 16.3786418491
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.899462945029796
|
||
@@ 2 2 -108.767397913123347
|
||
@@ 2 3 -108.727724496759919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.3898 %
|
||
|
||
Double Excitation Contribution : 50.6102 %
|
||
|
||
||T1||/||T2|| : 0.9879
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.689844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.529401 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.217382 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.345486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
Printed all single excitations greater than 0.140556
|
||
|
||
Printed all double excitations greater than 0.142282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.5730 %
|
||
|
||
Double Excitation Contribution : 62.4270 %
|
||
|
||
||T1||/||T2|| : 0.7758
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | -0.602754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.220299 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.372159 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.603651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
Printed all single excitations greater than 0.122594
|
||
|
||
Printed all double excitations greater than 0.158022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.6218 %
|
||
|
||
Double Excitation Contribution : 90.3782 %
|
||
|
||
||T1||/||T2|| : 0.3263
|
||
|
||
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 | 15 | | -0.169072 |
|
||
| 2 1 | 1 2 | 8 | | -0.075546 |
|
||
| 6 5 | 1 1 | 31 | | 0.243987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.456114 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.243924 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.761263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.062038
|
||
|
||
Printed all double excitations greater than 0.190135
|
||
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= 0.601904
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431298 11.736220
|
||
2 0.564070 15.349120
|
||
3 0.604033 16.436574
|
||
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= 0.604033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431252 11.734962
|
||
2 0.564025 15.347896
|
||
3 0.603960 16.434593
|
||
|
||
Converged root to diff. 0.000073 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.725668342677324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.0989 %
|
||
|
||
Double Excitation Contribution : 49.9011 %
|
||
|
||
||T1||/||T2|| : 1.0020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.694864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.525633 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.216085 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.341976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
Printed all single excitations greater than 0.141561
|
||
|
||
Printed all double excitations greater than 0.141281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.1359 %
|
||
|
||
Double Excitation Contribution : 62.8641 %
|
||
|
||
||T1||/||T2|| : 0.7686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | -0.599194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.230916 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.367767 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.606018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.121879
|
||
|
||
Printed all double excitations greater than 0.158574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.7595 %
|
||
|
||
Double Excitation Contribution : 90.2405 %
|
||
|
||
||T1||/||T2|| : 0.3289
|
||
|
||
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 | 15 | | -0.177204 |
|
||
| 2 1 | 1 2 | 8 | | -0.076916 |
|
||
| 6 5 | 1 1 | 31 | | 0.240668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.456393 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.241419 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.760672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.062480
|
||
|
||
Printed all double excitations greater than 0.189990
|
||
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= 0.564025
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431996 11.755214
|
||
2 0.565225 15.380542
|
||
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= 0.565225
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431972 11.754545
|
||
2 0.565199 15.379849
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.764429445265975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.5689 %
|
||
|
||
Double Excitation Contribution : 49.4311 %
|
||
|
||
||T1||/||T2|| : 1.0114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.698171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.523114 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.215310 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.339568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
Printed all single excitations greater than 0.142224
|
||
|
||
Printed all double excitations greater than 0.140614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.8562 %
|
||
|
||
Double Excitation Contribution : 63.1438 %
|
||
|
||
||T1||/||T2|| : 0.7640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | -0.596890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.237828 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.364627 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.607538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.121419
|
||
|
||
Printed all double excitations greater than 0.158926
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431972
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434243 11.816364
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.434243
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434207 11.815361
|
||
|
||
Converged root to diff. 0.000037 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.895421973435887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.0350 %
|
||
|
||
Double Excitation Contribution : 47.9650 %
|
||
|
||
||T1||/||T2|| : 1.0416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.708392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.515192 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.212786 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.331996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
Printed all single excitations greater than 0.144271
|
||
|
||
Printed all double excitations greater than 0.138513
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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= 0.632878
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3831780030 10.4268038614
|
||
2 0.4662053075 12.6860917439
|
||
3 0.5184280356 14.1071444612
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.946450524872759
|
||
@@ 2 2 -108.863423220379360
|
||
@@ 2 3 -108.811200492334081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2293 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2085 % / 5.5622 %
|
||
|
||
||T1||/||T2|| : 4.0409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.955187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.155157 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.120202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.194144
|
||
|
||
|
||
Printed all double excitations greater than 0.048045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5111 %
|
||
|
||
Double Excitation Contribution (+/-): 19.9917 % / 76.4973 %
|
||
|
||
||T1||/||T2|| : 0.1908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.127743 |
|
||
| 2 1 | 2 2 | 9 | | -0.042414 |
|
||
| 6 5 | 1 1 | 31 | | 0.109436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.593285 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.431900 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.578496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
|
||
Printed all single excitations greater than 0.037476
|
||
|
||
|
||
Printed all double excitations greater than 0.196458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.6596 %
|
||
|
||
Double Excitation Contribution (+/-): 32.9948 % / 47.3456 %
|
||
|
||
||T1||/||T2|| : 0.4947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.432860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.557692 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.456677 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.476936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.088678
|
||
|
||
|
||
Printed all double excitations greater than 0.179266
|
||
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= 0.518428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.383888 10.446114
|
||
2 0.470604 12.805788
|
||
3 0.523284 14.239274
|
||
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= 0.523284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.383881 10.445928
|
||
2 0.470425 12.800904
|
||
3 0.523087 14.233920
|
||
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= 0.523087
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.383881 10.445932
|
||
2 0.470432 12.801096
|
||
3 0.523095 14.234137
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.806533613568135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2096 % / 5.3289 %
|
||
|
||
||T1||/||T2|| : 4.1298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.956391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.151416 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.116002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.194383
|
||
|
||
|
||
Printed all double excitations greater than 0.047068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5258 %
|
||
|
||
Double Excitation Contribution (+/-): 19.5469 % / 76.9273 %
|
||
|
||
||T1||/||T2|| : 0.1912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.130215 |
|
||
| 2 1 | 2 2 | 9 | | -0.042743 |
|
||
| 6 5 | 1 1 | 31 | | 0.106581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.592774 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.426925 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.583940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
|
||
Printed all single excitations greater than 0.037554
|
||
|
||
|
||
Printed all double excitations greater than 0.196443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.4638 %
|
||
|
||
Double Excitation Contribution (+/-): 33.5319 % / 48.0044 %
|
||
|
||
||T1||/||T2|| : 0.4759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.419293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.562045 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.464946 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.475976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.085939
|
||
|
||
|
||
Printed all double excitations greater than 0.180595
|
||
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= 0.470432
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.384165 10.453656
|
||
2 0.472334 12.852859
|
||
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= 0.472334
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.384167 10.453718
|
||
2 0.472269 12.851081
|
||
|
||
Converged root to diff. 0.000065 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.857359958862389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2106 % / 5.2329 %
|
||
|
||
||T1||/||T2|| : 4.1678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.956879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.149848 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.114209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.194480
|
||
|
||
|
||
Printed all double excitations greater than 0.046663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5351 %
|
||
|
||
Double Excitation Contribution (+/-): 19.3582 % / 77.1067 %
|
||
|
||
||T1||/||T2|| : 0.1914
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.131252 |
|
||
| 2 1 | 2 2 | 9 | | -0.042912 |
|
||
| 6 5 | 1 1 | 31 | | 0.105430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.592605 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.424791 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.586153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
|
||
Printed all single excitations greater than 0.037604
|
||
|
||
|
||
Printed all double excitations greater than 0.196433
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.384167
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.384642 10.466634
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.384642
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.384642 10.466649
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.944986236203974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2119 % / 5.0861 %
|
||
|
||
||T1||/||T2|| : 4.2279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.957629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.147384 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.111545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.194630
|
||
|
||
|
||
Printed all double excitations greater than 0.046035
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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= 0.660408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4301655829 11.7054009496
|
||
2 0.5622306148 15.2990732735
|
||
3 0.6019040311 16.3786418491
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.899462945029796
|
||
@@ 3 2 -108.767397913123347
|
||
@@ 3 3 -108.727724496759919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.3898 %
|
||
|
||
Double Excitation Contribution : 50.6102 %
|
||
|
||
||T1||/||T2|| : 0.9879
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.689844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.217382 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.529401 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.345486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
Printed all single excitations greater than 0.140556
|
||
|
||
Printed all double excitations greater than 0.142282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.5730 %
|
||
|
||
Double Excitation Contribution : 62.4270 %
|
||
|
||
||T1||/||T2|| : 0.7758
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | -0.602754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.220299 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.603651 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.372159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
Printed all single excitations greater than 0.122594
|
||
|
||
Printed all double excitations greater than 0.158022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.6218 %
|
||
|
||
Double Excitation Contribution : 90.3782 %
|
||
|
||
||T1||/||T2|| : 0.3263
|
||
|
||
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 | 18 | | -0.169072 |
|
||
| 3 1 | 1 2 | 8 | | -0.075546 |
|
||
| 7 5 | 1 1 | 31 | | 0.243987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.243924 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.456114 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.761263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.062038
|
||
|
||
Printed all double excitations greater than 0.190135
|
||
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= 0.601904
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431298 11.736220
|
||
2 0.564070 15.349120
|
||
3 0.604033 16.436574
|
||
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= 0.604033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431252 11.734962
|
||
2 0.564025 15.347896
|
||
3 0.603960 16.434593
|
||
|
||
Converged root to diff. 0.000073 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.725668342677324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.0989 %
|
||
|
||
Double Excitation Contribution : 49.9011 %
|
||
|
||
||T1||/||T2|| : 1.0020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.694864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.216085 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.525633 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.341976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
Printed all single excitations greater than 0.141561
|
||
|
||
Printed all double excitations greater than 0.141281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.1359 %
|
||
|
||
Double Excitation Contribution : 62.8641 %
|
||
|
||
||T1||/||T2|| : 0.7686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | -0.599194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.230916 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.606018 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.367767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.121879
|
||
|
||
Printed all double excitations greater than 0.158574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.7595 %
|
||
|
||
Double Excitation Contribution : 90.2405 %
|
||
|
||
||T1||/||T2|| : 0.3289
|
||
|
||
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 | 18 | | -0.177204 |
|
||
| 3 1 | 1 2 | 8 | | -0.076916 |
|
||
| 7 5 | 1 1 | 31 | | 0.240668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.241419 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.456393 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.760672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.062480
|
||
|
||
Printed all double excitations greater than 0.189990
|
||
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= 0.564025
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431996 11.755214
|
||
2 0.565225 15.380542
|
||
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= 0.565225
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431972 11.754545
|
||
2 0.565199 15.379849
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.764429445265975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.5689 %
|
||
|
||
Double Excitation Contribution : 49.4311 %
|
||
|
||
||T1||/||T2|| : 1.0114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.698171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.215310 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.523114 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.339568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
Printed all single excitations greater than 0.142224
|
||
|
||
Printed all double excitations greater than 0.140614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.8562 %
|
||
|
||
Double Excitation Contribution : 63.1438 %
|
||
|
||
||T1||/||T2|| : 0.7640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | -0.596890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.237828 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.607538 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.364627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.121419
|
||
|
||
Printed all double excitations greater than 0.158926
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431972
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434243 11.816364
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.434243
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434207 11.815361
|
||
|
||
Converged root to diff. 0.000037 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.895421973435887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.0350 %
|
||
|
||
Double Excitation Contribution : 47.9650 %
|
||
|
||
||T1||/||T2|| : 1.0416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.708392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.212786 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.515192 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.331996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
Printed all single excitations greater than 0.144271
|
||
|
||
Printed all double excitations greater than 0.138513
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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= 0.632878
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3831780030 10.4268038614
|
||
2 0.4662053075 12.6860917439
|
||
3 0.5184280356 14.1071444612
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.946450524872759
|
||
@@ 3 2 -108.863423220379360
|
||
@@ 3 3 -108.811200492334081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2293 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2085 % / 5.5622 %
|
||
|
||
||T1||/||T2|| : 4.0409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.955187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.155157 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.120202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.194144
|
||
|
||
|
||
Printed all double excitations greater than 0.048045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5111 %
|
||
|
||
Double Excitation Contribution (+/-): 19.9917 % / 76.4973 %
|
||
|
||
||T1||/||T2|| : 0.1908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.127743 |
|
||
| 3 1 | 2 2 | 9 | | -0.042414 |
|
||
| 7 5 | 1 1 | 31 | | 0.109436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.593285 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.431900 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.578496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
|
||
Printed all single excitations greater than 0.037476
|
||
|
||
|
||
Printed all double excitations greater than 0.196458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.6596 %
|
||
|
||
Double Excitation Contribution (+/-): 32.9948 % / 47.3456 %
|
||
|
||
||T1||/||T2|| : 0.4947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.432860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.456677 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.557692 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.476936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.088678
|
||
|
||
|
||
Printed all double excitations greater than 0.179266
|
||
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= 0.518428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.383888 10.446114
|
||
2 0.470604 12.805788
|
||
3 0.523284 14.239274
|
||
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= 0.523284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.383881 10.445928
|
||
2 0.470425 12.800904
|
||
3 0.523087 14.233920
|
||
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= 0.523087
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.383881 10.445932
|
||
2 0.470432 12.801096
|
||
3 0.523095 14.234137
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.806533613568135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2096 % / 5.3289 %
|
||
|
||
||T1||/||T2|| : 4.1298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.956391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.151416 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.116002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.194383
|
||
|
||
|
||
Printed all double excitations greater than 0.047068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5258 %
|
||
|
||
Double Excitation Contribution (+/-): 19.5469 % / 76.9273 %
|
||
|
||
||T1||/||T2|| : 0.1912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.130215 |
|
||
| 3 1 | 2 2 | 9 | | -0.042743 |
|
||
| 7 5 | 1 1 | 31 | | 0.106581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.592774 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.426925 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.583940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
|
||
Printed all single excitations greater than 0.037554
|
||
|
||
|
||
Printed all double excitations greater than 0.196443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.4638 %
|
||
|
||
Double Excitation Contribution (+/-): 33.5319 % / 48.0044 %
|
||
|
||
||T1||/||T2|| : 0.4759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.419293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.464946 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.562045 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.475976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.085939
|
||
|
||
|
||
Printed all double excitations greater than 0.180595
|
||
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= 0.470432
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.384165 10.453656
|
||
2 0.472334 12.852859
|
||
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= 0.472334
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.384167 10.453718
|
||
2 0.472269 12.851081
|
||
|
||
Converged root to diff. 0.000065 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.857359958862375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2106 % / 5.2329 %
|
||
|
||
||T1||/||T2|| : 4.1678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.956879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.149848 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.114209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.194480
|
||
|
||
|
||
Printed all double excitations greater than 0.046663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5351 %
|
||
|
||
Double Excitation Contribution (+/-): 19.3582 % / 77.1067 %
|
||
|
||
||T1||/||T2|| : 0.1914
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.131252 |
|
||
| 3 1 | 2 2 | 9 | | -0.042912 |
|
||
| 7 5 | 1 1 | 31 | | 0.105430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.592605 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.424791 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.586153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
|
||
Printed all single excitations greater than 0.037604
|
||
|
||
|
||
Printed all double excitations greater than 0.196433
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.384167
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.384642 10.466634
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.384642
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.384642 10.466649
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.944986236203974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2119 % / 5.0861 %
|
||
|
||
||T1||/||T2|| : 4.2279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.957629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.147384 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.111545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.194630
|
||
|
||
|
||
Printed all double excitations greater than 0.046035
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
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= 0.679005
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5179056033 14.0929283563
|
||
2 0.5650209759 15.3750028614
|
||
3 0.5900272106 16.0554571232
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.811722924591677
|
||
@@ 4 2 -108.764607552024032
|
||
@@ 4 3 -108.739601317262256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0198 %
|
||
|
||
Double Excitation Contribution : 99.9802 %
|
||
|
||
||T1||/||T2|| : 0.0141
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | 0.009939 |
|
||
| 3 2 | 5 1 | 11 | | -0.009939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.486947 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.486947 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.486947 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.486947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.002811
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3454 %
|
||
|
||
Double Excitation Contribution : 99.6546 %
|
||
|
||
||T1||/||T2|| : 0.0589
|
||
|
||
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 | 14 | | -0.026759 |
|
||
| 3 2 | 1 1 | 7 | | -0.026759 |
|
||
| 4 1 | 1 2 | 4 | | -0.038658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.825478 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.335721 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.335721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.011755
|
||
|
||
Printed all double excitations greater than 0.199654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6431 %
|
||
|
||
Double Excitation Contribution : 99.3569 %
|
||
|
||
||T1||/||T2|| : 0.0805
|
||
|
||
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 | 14 | | 0.052195 |
|
||
| 2 3 | 2 1 | 15 | | -0.016353 |
|
||
| 3 2 | 1 1 | 7 | | 0.052195 |
|
||
| 3 2 | 2 1 | 8 | | -0.016353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.300525 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.530338 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.365252 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.530338 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.365252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.016039
|
||
|
||
Printed all double excitations greater than 0.199356
|
||
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= 0.590027
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520247 14.156653
|
||
2 0.569137 15.487015
|
||
3 0.592660 16.127103
|
||
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= 0.592660
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520180 14.154813
|
||
2 0.569020 15.483829
|
||
3 0.592584 16.125039
|
||
|
||
Converged root to diff. 0.000076 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.737044222078708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0198 %
|
||
|
||
Double Excitation Contribution : 99.9802 %
|
||
|
||
||T1||/||T2|| : 0.0141
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | 0.009954 |
|
||
| 3 2 | 5 1 | 11 | | -0.009954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.486900 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.486900 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.486900 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.486900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.002815
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3684 %
|
||
|
||
Double Excitation Contribution : 99.6316 %
|
||
|
||
||T1||/||T2|| : 0.0608
|
||
|
||
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 | 14 | | -0.028431 |
|
||
| 3 2 | 1 1 | 7 | | -0.028431 |
|
||
| 4 1 | 1 2 | 4 | | -0.038954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.822541 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.338484 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.338484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.012138
|
||
|
||
Printed all double excitations greater than 0.199631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7026 %
|
||
|
||
Double Excitation Contribution : 99.2974 %
|
||
|
||
||T1||/||T2|| : 0.0841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.054796 |
|
||
| 2 3 | 2 1 | 15 | | -0.016954 |
|
||
| 3 2 | 1 1 | 7 | | 0.054796 |
|
||
| 3 2 | 2 1 | 8 | | -0.016954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.295580 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.534514 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.361439 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.534514 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.361439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.016765
|
||
|
||
Printed all double excitations greater than 0.199296
|
||
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= 0.569020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520782 14.171190
|
||
2 0.570062 15.512167
|
||
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= 0.570062
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520755 14.170472
|
||
2 0.570016 15.510930
|
||
|
||
Converged root to diff. 0.000045 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.759612318073053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0198 %
|
||
|
||
Double Excitation Contribution : 99.9802 %
|
||
|
||
||T1||/||T2|| : 0.0141
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | 0.009950 |
|
||
| 3 2 | 5 1 | 11 | | -0.009950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.486891 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.486891 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.486891 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.486891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.002814
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3727 %
|
||
|
||
Double Excitation Contribution : 99.6273 %
|
||
|
||
||T1||/||T2|| : 0.0612
|
||
|
||
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 | 14 | | -0.028712 |
|
||
| 3 2 | 1 1 | 7 | | -0.028712 |
|
||
| 4 1 | 1 2 | 4 | | -0.039049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.822096 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.338746 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.338746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
Printed all single excitations greater than 0.012210
|
||
|
||
Printed all double excitations greater than 0.199627
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.520755
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.521983 14.203880
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.521983
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.521953 14.203058
|
||
|
||
Converged root to diff. 0.000030 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.807675746050464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0198 %
|
||
|
||
Double Excitation Contribution : 99.9802 %
|
||
|
||
||T1||/||T2|| : 0.0141
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | 0.009960 |
|
||
| 3 2 | 5 1 | 11 | | -0.009960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.486864 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.486864 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.486864 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.486864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.002817
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
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= 0.663751
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4500921516 12.2476304659
|
||
2 0.5015341538 13.6474385541
|
||
3 0.5489816776 14.9385513539
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.879536376349009
|
||
@@ 4 2 -108.828094374083548
|
||
@@ 4 3 -108.780646850288022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3943 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0730 % / 99.5328 %
|
||
|
||
||T1||/||T2|| : 0.0629
|
||
|
||
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 | 14 | | -0.041368 |
|
||
| 3 2 | 1 1 | 7 | | -0.041368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489481 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.476826 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489481 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.476826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.012558
|
||
|
||
|
||
Printed all double excitations greater than 0.199605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2185 % / 98.5603 %
|
||
|
||
||T1||/||T2|| : 0.1112
|
||
|
||
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 | 14 | | 0.074720 |
|
||
| 3 2 | 1 1 | 7 | | -0.074720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.204413 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.470364 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.471119 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.470364 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.471119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
|
||
Printed all single excitations greater than 0.022102
|
||
|
||
|
||
Printed all double excitations greater than 0.198775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6099 % / 98.8072 %
|
||
|
||
||T1||/||T2|| : 0.0766
|
||
|
||
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 | 14 | | 0.049609 |
|
||
| 2 3 | 2 1 | 15 | | -0.020137 |
|
||
| 3 2 | 1 1 | 7 | | -0.049609 |
|
||
| 3 2 | 2 1 | 8 | | 0.020137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.240632 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.895159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9300
|
||
|
||
|
||
Printed all single excitations greater than 0.015269
|
||
|
||
|
||
Printed all double excitations greater than 0.199416
|
||
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= 0.548982
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453271 12.334121
|
||
2 0.505460 13.754266
|
||
3 0.553758 15.068529
|
||
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= 0.553758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453143 12.330645
|
||
2 0.505304 13.750023
|
||
3 0.553568 15.063355
|
||
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= 0.553568
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453148 12.330784
|
||
2 0.505310 13.750191
|
||
3 0.553576 15.063561
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.776052827670213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0730 % / 99.5275 %
|
||
|
||
||T1||/||T2|| : 0.0633
|
||
|
||
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 | 14 | | -0.041675 |
|
||
| 3 2 | 1 1 | 7 | | -0.041675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489461 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.476695 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489461 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.476695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.012642
|
||
|
||
|
||
Printed all double excitations greater than 0.199600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2740 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2149 % / 98.5111 %
|
||
|
||
||T1||/||T2|| : 0.1136
|
||
|
||
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 | 14 | | 0.076320 |
|
||
| 3 2 | 1 1 | 7 | | -0.076320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.473747 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.470743 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.473747 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.470743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
|
||
Printed all single excitations greater than 0.022574
|
||
|
||
|
||
Printed all double excitations greater than 0.198722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5880 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6191 % / 98.7929 %
|
||
|
||
||T1||/||T2|| : 0.0769
|
||
|
||
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 | 14 | | 0.049937 |
|
||
| 2 3 | 2 1 | 15 | | -0.019991 |
|
||
| 3 2 | 1 1 | 7 | | -0.049937 |
|
||
| 3 2 | 2 1 | 8 | | 0.019991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.242496 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.898958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9342
|
||
|
||
|
||
Printed all single excitations greater than 0.015336
|
||
|
||
|
||
Printed all double excitations greater than 0.199411
|
||
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= 0.505310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454421 12.365422
|
||
2 0.506856 13.792247
|
||
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= 0.506856
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454381 12.364329
|
||
2 0.506808 13.790954
|
||
|
||
Converged root to diff. 0.000048 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.822820270302529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4017 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0730 % / 99.5253 %
|
||
|
||
||T1||/||T2|| : 0.0635
|
||
|
||
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 | 14 | | -0.041800 |
|
||
| 3 2 | 1 1 | 7 | | -0.041800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489469 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.476634 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489469 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.476634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.012677
|
||
|
||
|
||
Printed all double excitations greater than 0.199598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2136 % / 98.4913 %
|
||
|
||
||T1||/||T2|| : 0.1145
|
||
|
||
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 | 14 | | 0.076948 |
|
||
| 3 2 | 1 1 | 7 | | -0.076948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.475014 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.470546 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.475014 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.470546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
|
||
Printed all single excitations greater than 0.022760
|
||
|
||
|
||
Printed all double excitations greater than 0.198701
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.454381
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.455723 12.400865
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.455723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.455690 12.399944
|
||
|
||
Converged root to diff. 0.000034 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.873938950222993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4041 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0730 % / 99.5229 %
|
||
|
||
||T1||/||T2|| : 0.0637
|
||
|
||
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 | 14 | | -0.041935 |
|
||
| 3 2 | 1 1 | 7 | | -0.041935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489475 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.476568 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489475 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.476568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.012714
|
||
|
||
|
||
Printed all double excitations greater than 0.199595
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
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= 0.648696
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2746748140 7.4742818967
|
||
2 0.4307025436 11.7200123936
|
||
3 0.6364542766 17.3188018538
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.054953713901682
|
||
@@ 5 2 -108.898925984326155
|
||
@@ 5 3 -108.693174251263031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8452 %
|
||
|
||
Double Excitation Contribution : 4.1548 %
|
||
|
||
||T1||/||T2|| : 4.8030
|
||
|
||
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 | 29 | | 0.686545 |
|
||
| 7 3 | 1 1 | 37 | | -0.686545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.065196 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.055731 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.065196 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.055731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195801
|
||
|
||
Printed all double excitations greater than 0.040766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3358 %
|
||
|
||
Double Excitation Contribution : 3.6642 %
|
||
|
||
||T1||/||T2|| : 5.1275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 2 | 16 | | 0.249622 |
|
||
| 6 2 | 1 1 | 29 | | 0.641813 |
|
||
| 7 3 | 1 1 | 37 | | 0.641813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.040973 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.056641 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.040973 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.056641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
Printed all single excitations greater than 0.196302
|
||
|
||
Printed all double excitations greater than 0.038284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0122 %
|
||
|
||
Double Excitation Contribution : 7.9878 %
|
||
|
||
||T1||/||T2|| : 3.3940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.923798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.065000 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.068029 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.064214 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.095379 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.095379 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.064950 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.058634 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.064950 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.058634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.191846
|
||
|
||
Printed all double excitations greater than 0.056525
|
||
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= 0.636454
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274851 7.479069
|
||
2 0.431200 11.733550
|
||
3 0.636525 17.320722
|
||
|
||
Converged root to diff. -0.000071 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.693103670421095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8463 %
|
||
|
||
Double Excitation Contribution : 4.1537 %
|
||
|
||
||T1||/||T2|| : 4.8036
|
||
|
||
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 | 29 | | 0.686543 |
|
||
| 7 3 | 1 1 | 37 | | -0.686543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.065142 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.055696 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.065142 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.055696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195802
|
||
|
||
Printed all double excitations greater than 0.040761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3343 %
|
||
|
||
Double Excitation Contribution : 3.6657 %
|
||
|
||
||T1||/||T2|| : 5.1264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 2 | 16 | | 0.249996 |
|
||
| 6 2 | 1 1 | 29 | | 0.641620 |
|
||
| 7 3 | 1 1 | 37 | | 0.641620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.040918 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.056628 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.040918 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.056628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.196300
|
||
|
||
Printed all double excitations greater than 0.038292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0229 %
|
||
|
||
Double Excitation Contribution : 7.9771 %
|
||
|
||
||T1||/||T2|| : 3.3965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.923800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.064946 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.067990 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.064192 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.095290 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.095290 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.064859 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.058595 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.064859 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.058595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.191857
|
||
|
||
Printed all double excitations greater than 0.056488
|
||
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= 0.431200
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.277496 7.551040
|
||
2 0.438370 11.928662
|
||
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= 0.438370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.277412 7.548759
|
||
2 0.438151 11.922691
|
||
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= 0.438151
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.277414 7.548825
|
||
2 0.438157 11.922860
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.891471485504454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8693 %
|
||
|
||
Double Excitation Contribution : 4.1307 %
|
||
|
||
||T1||/||T2|| : 4.8176
|
||
|
||
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 | 29 | | 0.686527 |
|
||
| 7 3 | 1 1 | 37 | | -0.686527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.040825 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.040825 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.063946 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.055266 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.063946 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.055266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.195826
|
||
|
||
Printed all double excitations greater than 0.040648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3135 %
|
||
|
||
Double Excitation Contribution : 3.6865 %
|
||
|
||
||T1||/||T2|| : 5.1114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 2 | 16 | | 0.255380 |
|
||
| 6 2 | 1 1 | 29 | | 0.638801 |
|
||
| 7 3 | 1 1 | 37 | | 0.638801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.040105 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.056360 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.040105 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.056360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
Printed all single excitations greater than 0.196279
|
||
|
||
Printed all double excitations greater than 0.038401
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.277414
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279158 7.596274
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.279158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279141 7.595815
|
||
|
||
Converged root to diff. 0.000017 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.050487441768581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8860 %
|
||
|
||
Double Excitation Contribution : 4.1140 %
|
||
|
||
||T1||/||T2|| : 4.8278
|
||
|
||
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 | 29 | | 0.686524 |
|
||
| 7 3 | 1 1 | 37 | | -0.686524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.041248 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.041248 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.063161 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.054954 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.063161 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.054954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195843
|
||
|
||
Printed all double excitations greater than 0.040566
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
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= 0.585689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1725862257 4.6963100965
|
||
2 0.2188668543 5.9556700631
|
||
3 0.5779988550 15.7281489153
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.157042302220532
|
||
@@ 5 2 -109.110761673609602
|
||
@@ 5 3 -108.751629672945498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1631 % / 0.4847 %
|
||
|
||
||T1||/||T2|| : 12.3838
|
||
|
||
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 | 29 | | 0.692333 |
|
||
| 7 3 | 1 1 | 37 | | 0.692333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003738 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003625 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003625 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003738 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005334 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005797 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005334 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005797 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008776 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003469 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004016 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005389 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003269 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004388 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004955 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004411 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005262 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011241 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003269 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004388 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004955 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004411 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005262 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003498 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003256 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004772 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008776 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010105 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003469 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003333 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009433 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004530 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011241 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005389 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004016 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003978 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003537 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003978 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003537 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003673 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003659 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006173 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003936 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006925 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003427 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006925 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003554 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011859 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003509 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003960 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011859 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003960 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003506 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005303 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003793 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004333 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003421 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005265 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006398 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003474 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003255 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003515 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012274 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013398 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004634 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004573 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.006672 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006487 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012274 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003255 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008211 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003515 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003677 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004909 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003673 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003659 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006173 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011859 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003421 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005265 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006925 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003427 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003554 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003960 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003936 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011859 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003509 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003960 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005303 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003793 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003506 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004333 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006925 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003255 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012274 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003515 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006398 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003474 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003255 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008211 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003515 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013398 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004573 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006672 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006487 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012274 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004634 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003677 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004909 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003269 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003269 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004772 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010105 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003333 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009433 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004530 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003498 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.199351
|
||
|
||
|
||
Printed all double excitations greater than 0.003220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1082 % / 0.5782 %
|
||
|
||
||T1||/||T2|| : 12.0283
|
||
|
||
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 | 29 | | -0.695100 |
|
||
| 7 3 | 1 1 | 37 | | 0.695100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003377 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003769 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003769 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003377 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.005171 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005685 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005171 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005685 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008713 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013765 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004303 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004543 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012700 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003416 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005410 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005150 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003417 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003436 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004811 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004383 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005236 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010632 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004082 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003879 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003436 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004811 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004383 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005236 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003417 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004082 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003879 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006286 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.008713 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004746 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013765 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004303 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012700 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003416 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005410 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010632 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005150 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004543 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003531 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003531 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003754 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003648 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006000 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003880 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.006533 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003434 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012015 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003509 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004028 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004044 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003721 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004748 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003901 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004298 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003772 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005086 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006156 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003317 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003964 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.003460 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012089 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.004708 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.013676 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004621 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.005206 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004569 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006915 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006679 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003427 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004171 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003381 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004858 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003754 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003648 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006000 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004044 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003772 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005086 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006533 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003434 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003880 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012015 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003509 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004028 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004748 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003901 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003721 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004298 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003427 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004171 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006156 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.005206 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003317 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003964 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.004708 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003460 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013676 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004569 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006915 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006679 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012089 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004621 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003381 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004858 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005358 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006697 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003672 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006532 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004897 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004989 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007391 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003611 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005358 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006697 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003672 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006286 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006532 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004746 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003611 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004897 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004989 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.199312
|
||
|
||
|
||
Printed all double excitations greater than 0.003314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0644 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3478 % / 2.5877 %
|
||
|
||
||T1||/||T2|| : 5.7502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.912793 |
|
||
| 5 1 | 2 2 | 16 | | -0.282693 |
|
||
| 5 1 | 3 2 | 17 | | -0.215051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.047141 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.047141 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.067267 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.067267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.197043
|
||
|
||
|
||
Printed all double excitations greater than 0.034267
|
||
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= 0.577999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.172624 4.697326
|
||
2 0.218937 5.957590
|
||
3 0.578025 15.728849
|
||
|
||
Converged root to diff. -0.000026 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.751603959142571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1631 % / 0.4847 %
|
||
|
||
||T1||/||T2|| : 12.3838
|
||
|
||
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 | 29 | | 0.692333 |
|
||
| 7 3 | 1 1 | 37 | | 0.692333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003738 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003625 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003625 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003738 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005334 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005797 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005334 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005797 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008776 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003469 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004016 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005390 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003269 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004388 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004955 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004411 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005262 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011241 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003269 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004388 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004955 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004411 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005262 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003498 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003256 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004772 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008776 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010105 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003469 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003333 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009433 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004530 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011241 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005390 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004016 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003978 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003537 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003978 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003537 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003673 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003659 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006173 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003936 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006925 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003427 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006925 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003554 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011859 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003509 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003960 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011859 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003960 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003506 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005303 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003793 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004333 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003421 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005265 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006398 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003474 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003255 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003515 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012274 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013398 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004634 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004573 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.006672 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006487 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012274 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003255 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008211 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003515 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003677 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004909 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003673 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003659 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006173 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011859 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003421 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005265 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006925 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003427 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003554 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003960 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003936 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011859 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003509 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003960 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005303 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003793 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003506 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004333 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006925 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003255 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012274 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003515 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006398 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003474 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003255 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008211 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003515 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013398 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004573 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006672 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006487 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012274 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004634 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003677 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004909 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003269 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003269 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004772 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010105 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003333 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009433 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004530 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003498 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.199351
|
||
|
||
|
||
Printed all double excitations greater than 0.003220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1082 % / 0.5782 %
|
||
|
||
||T1||/||T2|| : 12.0283
|
||
|
||
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 | 29 | | -0.695100 |
|
||
| 7 3 | 1 1 | 37 | | 0.695100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003377 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003769 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003769 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003377 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.005171 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005685 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005171 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005685 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008713 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013765 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004303 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004543 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012700 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003416 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005410 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005150 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003417 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003436 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004811 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004383 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005236 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010632 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004082 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003879 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003436 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004811 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004383 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005236 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003417 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004082 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003879 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006286 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.008713 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004746 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013765 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004303 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012700 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003416 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005410 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010632 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005150 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004543 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003531 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003531 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003754 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003648 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006000 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003880 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.006533 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003434 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012015 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003509 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004028 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004044 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003721 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004748 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003901 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004298 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003772 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005086 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006156 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003317 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003964 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.003460 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012089 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.004708 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.013676 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004621 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.005206 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004569 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006915 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006679 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003427 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004171 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003381 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004858 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003754 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003648 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006000 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004044 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003772 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005086 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006533 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003434 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003880 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012015 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003509 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004028 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004748 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003901 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003721 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004298 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003427 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004171 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006156 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.005206 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003317 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003964 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.004708 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003460 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013676 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004569 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006915 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006679 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012089 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004621 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003381 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004858 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005358 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006697 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003672 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006532 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004897 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004989 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007391 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003611 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005358 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006697 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003672 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006286 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006532 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004746 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003611 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004897 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004989 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.199312
|
||
|
||
|
||
Printed all double excitations greater than 0.003314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3476 % / 2.5864 %
|
||
|
||
||T1||/||T2|| : 5.7518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.912808 |
|
||
| 5 1 | 2 2 | 16 | | -0.282687 |
|
||
| 5 1 | 3 2 | 17 | | -0.215052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.047121 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.047121 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.067248 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.067248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.197044
|
||
|
||
|
||
Printed all double excitations greater than 0.034258
|
||
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= 0.218937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174307 4.743136
|
||
2 0.221866 6.037286
|
||
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= 0.221866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174297 4.742857
|
||
2 0.221847 6.036773
|
||
|
||
Converged root to diff. 0.000019 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.107781183522036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1623 % / 0.4794 %
|
||
|
||
||T1||/||T2|| : 12.4429
|
||
|
||
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 | 29 | | 0.692170 |
|
||
| 7 3 | 1 1 | 37 | | 0.692170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003763 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003635 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003635 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003763 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005346 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005800 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005346 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005800 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008620 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003413 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003928 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005365 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003261 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004253 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004911 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004369 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005217 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011099 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003261 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004253 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004911 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004369 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005217 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003469 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003240 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004874 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008620 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010169 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003413 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003381 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009323 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004495 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011099 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005365 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003928 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004002 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003559 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004002 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003559 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003669 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003651 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006161 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003903 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006892 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003428 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006892 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003551 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011809 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003499 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003954 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011809 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003954 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003493 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005253 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003753 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004329 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003406 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005200 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006401 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003475 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003254 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003511 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012228 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013220 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004590 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004430 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.006560 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006419 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012228 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003254 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008183 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003511 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003684 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004902 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003669 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003651 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006161 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011809 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003406 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005200 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006892 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003428 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003551 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003954 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003903 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011809 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003499 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003954 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005253 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003753 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003493 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004329 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006892 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003254 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012228 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003511 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006401 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003475 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003254 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008183 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003511 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013220 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004430 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006560 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006419 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012228 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004590 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003684 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004902 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003261 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003261 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004874 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010169 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003381 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009323 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004495 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003469 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199357
|
||
|
||
|
||
Printed all double excitations greater than 0.003204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3168 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1067 % / 0.5765 %
|
||
|
||
||T1||/||T2|| : 12.0568
|
||
|
||
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 | 29 | | -0.694949 |
|
||
| 7 3 | 1 1 | 37 | | 0.694949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003401 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003784 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003784 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003401 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.005190 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005703 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005190 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005703 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009029 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.014030 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004444 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004450 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012619 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003425 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005384 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005117 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003421 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003330 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004767 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004344 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005188 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010487 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004053 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003860 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003330 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004767 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004344 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005188 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003421 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004053 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003860 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006095 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.009029 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004665 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.014030 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004444 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012619 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003425 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005384 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010487 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005117 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004450 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003555 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003555 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003753 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003641 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005992 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003855 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.006497 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003439 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003310 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011962 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003503 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004024 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004039 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003711 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004715 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003862 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004298 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003753 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005039 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006171 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003324 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003955 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.003454 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012033 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.004699 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.013533 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004587 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.005201 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004391 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006817 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006624 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003432 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004165 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003391 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004847 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003753 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003641 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005992 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004039 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003753 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005039 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006497 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003439 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003310 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003855 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011962 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003503 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004024 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004715 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003862 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003711 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004298 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003432 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004165 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006171 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.005201 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003324 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003955 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.004699 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003454 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013533 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004391 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006817 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006624 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012033 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004587 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003391 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004847 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005340 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006671 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003649 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006464 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004892 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004968 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007361 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003576 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005340 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006671 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003649 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006095 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006464 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004665 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003576 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004892 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004968 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.199316
|
||
|
||
|
||
Printed all double excitations greater than 0.003306
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174297
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174491 4.748135
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174490 4.748117
|
||
|
||
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 -109.155138435916044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3591 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1621 % / 0.4788 %
|
||
|
||
||T1||/||T2|| : 12.4507
|
||
|
||
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 | 29 | | 0.692159 |
|
||
| 7 3 | 1 1 | 37 | | 0.692159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003764 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003634 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003634 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003764 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005343 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005800 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005343 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005800 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008601 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003408 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003923 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005361 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003260 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004240 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004906 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004363 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005210 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011081 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003260 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004240 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004906 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004363 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005210 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003463 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003236 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004879 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008601 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010174 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003408 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003386 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009305 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004488 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011081 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005361 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003923 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004002 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003562 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004002 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003562 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003667 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003650 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006158 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003899 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006888 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003430 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006888 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003551 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011802 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003498 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003954 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011802 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003954 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003490 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005247 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003750 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004328 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003403 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005194 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006401 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003474 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003254 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003510 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012223 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013204 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004586 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004419 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.006551 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006412 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012223 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003254 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008177 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003510 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003685 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004900 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003667 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003650 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006158 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011802 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003403 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005194 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006888 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003430 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003551 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003954 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003899 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011802 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003498 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003954 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005247 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003750 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003490 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004328 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006888 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003254 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012223 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003510 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006401 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003474 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003254 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008177 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003510 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013204 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004419 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006551 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006412 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012223 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004586 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003685 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004900 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003260 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003260 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004879 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010174 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003386 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009305 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004488 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003463 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199358
|
||
|
||
|
||
Printed all double excitations greater than 0.003202
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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= 0.771276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2672705728 7.2728022446
|
||
2 0.6254924154 17.0205144365
|
||
3 0.6979007562 18.9908456187
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.062357955102144
|
||
@@ 6 2 -108.704136112482573
|
||
@@ 6 3 -108.631727771657793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5196 %
|
||
|
||
Double Excitation Contribution : 7.4804 %
|
||
|
||
||T1||/||T2|| : 3.5168
|
||
|
||
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 | 9 | | 0.951157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064476 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.163617 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.101688 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.192374
|
||
|
||
Printed all double excitations greater than 0.054701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1387 %
|
||
|
||
Double Excitation Contribution : 9.8613 %
|
||
|
||
||T1||/||T2|| : 3.0234
|
||
|
||
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 | 17 | | 0.891182 |
|
||
| 5 2 | 2 1 | 18 | | -0.211885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.185745 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.065729 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.085584 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.072508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
Printed all single excitations greater than 0.189883
|
||
|
||
Printed all double excitations greater than 0.062805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.9207 %
|
||
|
||
Double Excitation Contribution : 68.0793 %
|
||
|
||
||T1||/||T2|| : 0.6847
|
||
|
||
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 | 17 | | 0.243512 |
|
||
| 6 1 | 1 1 | 1 | | -0.472534 |
|
||
| 6 1 | 1 2 | 9 | | 0.122044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.585846 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.205111 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.475085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.112997
|
||
|
||
Printed all double excitations greater than 0.165020
|
||
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= 0.697901
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267726 7.285191
|
||
2 0.626492 17.047708
|
||
3 0.700577 19.063681
|
||
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= 0.700577
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267711 7.284778
|
||
2 0.626459 17.046803
|
||
3 0.700484 19.061150
|
||
|
||
Converged root to diff. 0.000093 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.629144120425138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5735 %
|
||
|
||
Double Excitation Contribution : 7.4265 %
|
||
|
||
||T1||/||T2|| : 3.5306
|
||
|
||
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 | 9 | | 0.951428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064273 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.162922 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.101195 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.192430
|
||
|
||
Printed all double excitations greater than 0.054503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3570 %
|
||
|
||
Double Excitation Contribution : 9.6430 %
|
||
|
||
||T1||/||T2|| : 3.0611
|
||
|
||
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 | 17 | | 0.892610 |
|
||
| 5 2 | 2 1 | 18 | | -0.212116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.181705 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.065617 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.085348 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.070130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9441
|
||
|
||
Printed all single excitations greater than 0.190113
|
||
|
||
Printed all double excitations greater than 0.062106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.1675 %
|
||
|
||
Double Excitation Contribution : 67.8325 %
|
||
|
||
||T1||/||T2|| : 0.6886
|
||
|
||
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 | 17 | | 0.239039 |
|
||
| 6 1 | 1 1 | 1 | | -0.477095 |
|
||
| 6 1 | 1 2 | 9 | | 0.122133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.584846 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.204013 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.474100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.113433
|
||
|
||
Printed all double excitations greater than 0.164721
|
||
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= 0.626459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268147 7.296662
|
||
2 0.627390 17.072142
|
||
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= 0.627390
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268142 7.296528
|
||
2 0.627379 17.071847
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.702249687509024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6255 %
|
||
|
||
Double Excitation Contribution : 7.3745 %
|
||
|
||
||T1||/||T2|| : 3.5440
|
||
|
||
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 | 9 | | 0.951689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064085 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.162238 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.100720 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.192484
|
||
|
||
Printed all double excitations greater than 0.054312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5529 %
|
||
|
||
Double Excitation Contribution : 9.4471 %
|
||
|
||
||T1||/||T2|| : 3.0960
|
||
|
||
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 | 17 | | 0.893926 |
|
||
| 5 2 | 2 1 | 18 | | -0.212267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.178010 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.065517 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.085047 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.068011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9445
|
||
|
||
Printed all single excitations greater than 0.190319
|
||
|
||
Printed all double excitations greater than 0.061472
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.268142
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.269993 7.346873
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.269993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.269985 7.346666
|
||
|
||
Converged root to diff. 0.000008 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.059643511389126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8343 %
|
||
|
||
Double Excitation Contribution : 7.1657 %
|
||
|
||
||T1||/||T2|| : 3.5994
|
||
|
||
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 | 9 | | 0.952743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.063298 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.159515 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.098773 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.062093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.192701
|
||
|
||
Printed all double excitations greater than 0.053538
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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= 0.748717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2222143474 6.0467599830
|
||
2 0.5913100464 16.0903648602
|
||
3 0.6514814990 17.7277133750
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.107414180545831
|
||
@@ 6 2 -108.738318481491987
|
||
@@ 6 3 -108.678147028906267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2896 % / 1.3064 %
|
||
|
||
||T1||/||T2|| : 7.8521
|
||
|
||
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 | 9 | | 0.979150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033725 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.059778 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.030910 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198398
|
||
|
||
|
||
Printed all double excitations greater than 0.025267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8923 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2368 % / 1.8709 %
|
||
|
||
||T1||/||T2|| : 6.8150
|
||
|
||
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 | 17 | | 0.894958 |
|
||
| 5 2 | 2 1 | 18 | | -0.305689 |
|
||
| 5 2 | 3 1 | 19 | | -0.251817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.076827 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.053447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.197881
|
||
|
||
|
||
Printed all double excitations greater than 0.029036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.1725 %
|
||
|
||
Double Excitation Contribution (+/-): 15.4679 % / 69.3596 %
|
||
|
||
||T1||/||T2|| : 0.4229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | -0.142351 |
|
||
| 5 2 | 1 1 | 17 | | -0.131904 |
|
||
| 6 1 | 1 1 | 1 | | 0.311203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.511264 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.377181 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.599417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9473
|
||
|
||
|
||
Printed all single excitations greater than 0.077904
|
||
|
||
|
||
Printed all double excitations greater than 0.184204
|
||
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= 0.651481
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222841 6.063821
|
||
2 0.592442 16.121161
|
||
3 0.655415 17.834758
|
||
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= 0.655415
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222824 6.063360
|
||
2 0.592406 16.120189
|
||
3 0.655267 17.830711
|
||
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= 0.655267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222825 6.063377
|
||
2 0.592407 16.120226
|
||
3 0.655272 17.830856
|
||
|
||
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 -108.674356598059504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4154 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2875 % / 1.2970 %
|
||
|
||
||T1||/||T2|| : 7.8809
|
||
|
||
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 | 9 | | 0.979180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033702 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.059464 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.030753 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198409
|
||
|
||
|
||
Printed all double excitations greater than 0.025176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9553 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2318 % / 1.8130 %
|
||
|
||
||T1||/||T2|| : 6.9214
|
||
|
||
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 | 17 | | 0.894921 |
|
||
| 5 2 | 2 1 | 18 | | -0.306115 |
|
||
| 5 2 | 3 1 | 19 | | -0.252273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.074342 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.052679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.197945
|
||
|
||
|
||
Printed all double excitations greater than 0.028599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.4225 %
|
||
|
||
Double Excitation Contribution (+/-): 15.1987 % / 69.3788 %
|
||
|
||
||T1||/||T2|| : 0.4270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | -0.144203 |
|
||
| 5 2 | 1 1 | 17 | | -0.120706 |
|
||
| 6 1 | 1 1 | 1 | | 0.319103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.509294 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.373702 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.601395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
|
||
Printed all single excitations greater than 0.078543
|
||
|
||
|
||
Printed all double excitations greater than 0.183932
|
||
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= 0.592407
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223196 6.073483
|
||
2 0.593081 16.138556
|
||
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= 0.593081
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223194 6.073410
|
||
2 0.593075 16.138405
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.736553043455572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4218 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2862 % / 1.2920 %
|
||
|
||
||T1||/||T2|| : 7.8970
|
||
|
||
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 | 9 | | 0.979199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033690 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.059300 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.030651 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198416
|
||
|
||
|
||
Printed all double excitations greater than 0.025125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2291 % / 1.7797 %
|
||
|
||
||T1||/||T2|| : 6.9843
|
||
|
||
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 | 17 | | 0.894945 |
|
||
| 5 2 | 2 1 | 18 | | -0.306281 |
|
||
| 5 2 | 3 1 | 19 | | -0.252478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.072938 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.052106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028347
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.223194
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225094 6.125119
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.225094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225089 6.124971
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.104539973532169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2796 % / 1.2624 %
|
||
|
||
||T1||/||T2|| : 7.9908
|
||
|
||
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 | 9 | | 0.979305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033542 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.058267 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.030115 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198452
|
||
|
||
|
||
Printed all double excitations greater than 0.024835
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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= 0.771276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2672705728 7.2728022446
|
||
2 0.6254924154 17.0205144365
|
||
3 0.6979007562 18.9908456187
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.062357955102144
|
||
@@ 7 2 -108.704136112482573
|
||
@@ 7 3 -108.631727771657793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5196 %
|
||
|
||
Double Excitation Contribution : 7.4804 %
|
||
|
||
||T1||/||T2|| : 3.5168
|
||
|
||
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 | 9 | | 0.951157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064476 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.101688 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.163617 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.192374
|
||
|
||
Printed all double excitations greater than 0.054701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1387 %
|
||
|
||
Double Excitation Contribution : 9.8613 %
|
||
|
||
||T1||/||T2|| : 3.0234
|
||
|
||
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 | 20 | | 0.891182 |
|
||
| 5 3 | 2 1 | 21 | | -0.211885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.185745 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.065729 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.072508 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.085584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
Printed all single excitations greater than 0.189883
|
||
|
||
Printed all double excitations greater than 0.062805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.9207 %
|
||
|
||
Double Excitation Contribution : 68.0793 %
|
||
|
||
||T1||/||T2|| : 0.6847
|
||
|
||
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 | 20 | | 0.243512 |
|
||
| 7 1 | 1 1 | 1 | | -0.472534 |
|
||
| 7 1 | 1 2 | 9 | | 0.122044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.205111 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.585846 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.475085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.112997
|
||
|
||
Printed all double excitations greater than 0.165020
|
||
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= 0.697901
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267726 7.285191
|
||
2 0.626492 17.047708
|
||
3 0.700577 19.063681
|
||
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= 0.700577
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267711 7.284778
|
||
2 0.626459 17.046803
|
||
3 0.700484 19.061150
|
||
|
||
Converged root to diff. 0.000093 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.629144120425138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5735 %
|
||
|
||
Double Excitation Contribution : 7.4265 %
|
||
|
||
||T1||/||T2|| : 3.5306
|
||
|
||
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 | 9 | | 0.951428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064273 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.101195 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.162922 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.192430
|
||
|
||
Printed all double excitations greater than 0.054503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3570 %
|
||
|
||
Double Excitation Contribution : 9.6430 %
|
||
|
||
||T1||/||T2|| : 3.0611
|
||
|
||
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 | 20 | | 0.892610 |
|
||
| 5 3 | 2 1 | 21 | | -0.212116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.181705 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.065617 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.070130 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.085348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9441
|
||
|
||
Printed all single excitations greater than 0.190113
|
||
|
||
Printed all double excitations greater than 0.062106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.1675 %
|
||
|
||
Double Excitation Contribution : 67.8325 %
|
||
|
||
||T1||/||T2|| : 0.6886
|
||
|
||
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 | 20 | | 0.239039 |
|
||
| 7 1 | 1 1 | 1 | | -0.477095 |
|
||
| 7 1 | 1 2 | 9 | | 0.122133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.204013 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.584846 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.474100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.113433
|
||
|
||
Printed all double excitations greater than 0.164721
|
||
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= 0.626459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268147 7.296662
|
||
2 0.627390 17.072142
|
||
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= 0.627390
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268142 7.296528
|
||
2 0.627379 17.071847
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.702249687509024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6255 %
|
||
|
||
Double Excitation Contribution : 7.3745 %
|
||
|
||
||T1||/||T2|| : 3.5440
|
||
|
||
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 | 9 | | 0.951689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064085 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.100720 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.162238 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.192484
|
||
|
||
Printed all double excitations greater than 0.054312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5529 %
|
||
|
||
Double Excitation Contribution : 9.4471 %
|
||
|
||
||T1||/||T2|| : 3.0960
|
||
|
||
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 | 20 | | 0.893926 |
|
||
| 5 3 | 2 1 | 21 | | -0.212267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.178010 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.065517 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.068011 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.085047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9445
|
||
|
||
Printed all single excitations greater than 0.190319
|
||
|
||
Printed all double excitations greater than 0.061472
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.268142
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.269993 7.346873
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.269993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.269985 7.346666
|
||
|
||
Converged root to diff. 0.000008 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.059643511389112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8343 %
|
||
|
||
Double Excitation Contribution : 7.1657 %
|
||
|
||
||T1||/||T2|| : 3.5994
|
||
|
||
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 | 9 | | 0.952743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.063298 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.098773 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.159515 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.062093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.192701
|
||
|
||
Printed all double excitations greater than 0.053538
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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= 0.748717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2222143474 6.0467599830
|
||
2 0.5913100464 16.0903648602
|
||
3 0.6514814990 17.7277133750
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.107414180545817
|
||
@@ 7 2 -108.738318481491987
|
||
@@ 7 3 -108.678147028906267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2896 % / 1.3064 %
|
||
|
||
||T1||/||T2|| : 7.8521
|
||
|
||
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 | 9 | | 0.979150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.030910 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.059778 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033725 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198398
|
||
|
||
|
||
Printed all double excitations greater than 0.025267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8923 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2368 % / 1.8709 %
|
||
|
||
||T1||/||T2|| : 6.8150
|
||
|
||
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 | 20 | | 0.894958 |
|
||
| 5 3 | 2 1 | 21 | | -0.305689 |
|
||
| 5 3 | 3 1 | 22 | | -0.251817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.076827 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.053447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.197881
|
||
|
||
|
||
Printed all double excitations greater than 0.029036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.1725 %
|
||
|
||
Double Excitation Contribution (+/-): 15.4679 % / 69.3596 %
|
||
|
||
||T1||/||T2|| : 0.4229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | -0.142351 |
|
||
| 5 3 | 1 1 | 20 | | -0.131904 |
|
||
| 7 1 | 1 1 | 1 | | 0.311203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.377181 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.511264 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.599417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9473
|
||
|
||
|
||
Printed all single excitations greater than 0.077904
|
||
|
||
|
||
Printed all double excitations greater than 0.184204
|
||
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= 0.651481
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222841 6.063821
|
||
2 0.592442 16.121161
|
||
3 0.655415 17.834758
|
||
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= 0.655415
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222824 6.063360
|
||
2 0.592406 16.120189
|
||
3 0.655267 17.830711
|
||
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= 0.655267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222825 6.063377
|
||
2 0.592407 16.120226
|
||
3 0.655272 17.830856
|
||
|
||
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 -108.674356598059504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4154 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2875 % / 1.2970 %
|
||
|
||
||T1||/||T2|| : 7.8809
|
||
|
||
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 | 9 | | 0.979180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.030753 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.059464 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033702 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198409
|
||
|
||
|
||
Printed all double excitations greater than 0.025176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9553 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2318 % / 1.8130 %
|
||
|
||
||T1||/||T2|| : 6.9214
|
||
|
||
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 | 20 | | 0.894921 |
|
||
| 5 3 | 2 1 | 21 | | -0.306115 |
|
||
| 5 3 | 3 1 | 22 | | -0.252273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.074342 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.052679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.197945
|
||
|
||
|
||
Printed all double excitations greater than 0.028599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.4225 %
|
||
|
||
Double Excitation Contribution (+/-): 15.1987 % / 69.3788 %
|
||
|
||
||T1||/||T2|| : 0.4270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | -0.144203 |
|
||
| 5 3 | 1 1 | 20 | | -0.120706 |
|
||
| 7 1 | 1 1 | 1 | | 0.319103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.373702 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.509294 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.601395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
|
||
Printed all single excitations greater than 0.078543
|
||
|
||
|
||
Printed all double excitations greater than 0.183932
|
||
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= 0.592407
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223196 6.073483
|
||
2 0.593081 16.138556
|
||
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= 0.593081
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223194 6.073410
|
||
2 0.593075 16.138405
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.736553043455572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4218 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2862 % / 1.2920 %
|
||
|
||
||T1||/||T2|| : 7.8970
|
||
|
||
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 | 9 | | 0.979199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.030651 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.059300 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033690 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198416
|
||
|
||
|
||
Printed all double excitations greater than 0.025125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2291 % / 1.7797 %
|
||
|
||
||T1||/||T2|| : 6.9843
|
||
|
||
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 | 20 | | 0.894945 |
|
||
| 5 3 | 2 1 | 21 | | -0.306281 |
|
||
| 5 3 | 3 1 | 22 | | -0.252478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.072938 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.052106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028347
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.223194
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225094 6.125119
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.225094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225089 6.124971
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.104539973532169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2796 % / 1.2624 %
|
||
|
||
||T1||/||T2|| : 7.9908
|
||
|
||
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 | 9 | | 0.979305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.030115 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.058267 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033542 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198452
|
||
|
||
|
||
Printed all double excitations greater than 0.024835
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
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= 0.890423
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2531646027 6.8889592736
|
||
2 0.2706128940 7.3637514304
|
||
3 0.8667656502 23.5858931266
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.076463925164333
|
||
@@ 8 2 -109.059015633922428
|
||
@@ 8 3 -108.462862877743589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3795 %
|
||
|
||
Double Excitation Contribution : 2.6205 %
|
||
|
||
||T1||/||T2|| : 6.0959
|
||
|
||
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 | 15 | | 0.690895 |
|
||
| 7 2 | 1 1 | 7 | | -0.690895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.006846 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.006846 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009232 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.010608 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009232 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.010608 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.013072 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.007440 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.022899 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.015159 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.009484 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.017943 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.022516 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.007955 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.009484 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014717 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014443 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.012643 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.012643 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014443 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.013072 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.007441 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.017943 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.022516 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.007955 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.009484 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.022899 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.015159 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.009484 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014717 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.007260 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007505 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.011787 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.023398 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.013295 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.006814 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.007807 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.023398 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.007807 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.009033 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.008022 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.008837 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.013295 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.009378 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.009378 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.010427 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.010427 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006614 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.024486 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.007069 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006614 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024486 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.007069 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.006626 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.010213 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.007260 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007505 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.011787 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.013295 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.013295 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.006814 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.023398 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.007807 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.023398 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.007807 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.009033 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.008022 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.008837 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006614 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006614 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.009378 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.010427 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.007069 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.009378 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.010427 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024486 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.024486 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.007069 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.006626 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.010213 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.013072 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.018246 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.009484 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.017081 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.010888 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.009484 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006599 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018882 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.007440 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.006990 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.009383 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014717 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.009569 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010433 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010239 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.013072 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.010888 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.009484 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.007440 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.018246 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.009484 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.006990 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.009383 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014717 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.009569 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010433 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010239 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018882 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.017081 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.197362
|
||
|
||
Printed all double excitations greater than 0.006475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8110 %
|
||
|
||
Double Excitation Contribution : 4.1890 %
|
||
|
||
||T1||/||T2|| : 4.7825
|
||
|
||
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 | 15 | | 0.686572 |
|
||
| 7 2 | 1 1 | 7 | | 0.686572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.067139 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.056355 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.067139 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.056355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195766
|
||
|
||
Printed all double excitations greater than 0.040934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.5840 %
|
||
|
||
Double Excitation Contribution : 27.4160 %
|
||
|
||
||T1||/||T2|| : 1.6271
|
||
|
||
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 | 16 | | 0.597549 |
|
||
| 7 2 | 2 1 | 8 | | 0.597560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.122033 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.122035 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.158227 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.138593 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.138577 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.158230 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.118741 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.124864 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.137481 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.137479 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.124860 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.118739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.170393
|
||
|
||
Printed all double excitations greater than 0.104721
|
||
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= 0.866766
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.253603 6.900894
|
||
2 0.271067 7.376110
|
||
3 0.867226 23.598416
|
||
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= 0.867226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.253595 6.900676
|
||
2 0.271059 7.375882
|
||
3 0.867218 23.598196
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.462410741597523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3770 %
|
||
|
||
Double Excitation Contribution : 2.6230 %
|
||
|
||
||T1||/||T2|| : 6.0929
|
||
|
||
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 | 15 | | 0.690869 |
|
||
| 7 2 | 1 1 | 7 | | -0.690869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.006849 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.006849 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009238 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.010615 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009238 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.010615 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.013070 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.007439 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.022964 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.015224 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.009481 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.017994 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.022571 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.007979 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.009481 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014714 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014448 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.012645 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.012645 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014448 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.013070 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.007439 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.017994 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.022571 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.007979 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.009481 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.022964 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.015224 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.009481 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014714 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.007260 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007505 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.011787 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.023394 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.013294 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.006815 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.007807 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.023394 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.007807 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.009029 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.008014 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.008839 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.013294 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.009379 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.009379 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.010432 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.010432 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006614 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.024483 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.007069 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006614 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024483 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.007069 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.006631 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.010211 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.007260 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007505 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.011787 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.013294 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.013294 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.006815 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.023394 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.007807 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.023394 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.007807 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.009029 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.008014 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.008839 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006614 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006614 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.009379 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.010432 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.007069 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.009379 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.010432 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024483 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.024483 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.007069 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.006631 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.010211 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.013070 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.018305 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.009481 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.017071 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.010958 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.009481 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006597 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018875 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.007439 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.006958 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.009355 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014714 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.009560 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010424 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010235 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.013070 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.010958 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.009481 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.007439 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.018305 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.009481 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.006958 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.009355 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014714 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.009560 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010424 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010235 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018875 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.017071 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.197360
|
||
|
||
Printed all double excitations greater than 0.006478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8148 %
|
||
|
||
Double Excitation Contribution : 4.1852 %
|
||
|
||
||T1||/||T2|| : 4.7848
|
||
|
||
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 | 15 | | 0.686569 |
|
||
| 7 2 | 1 1 | 7 | | 0.686569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.066922 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.056282 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.066921 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.056282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195770
|
||
|
||
Printed all double excitations greater than 0.040915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.4318 %
|
||
|
||
Double Excitation Contribution : 26.5682 %
|
||
|
||
||T1||/||T2|| : 1.6625
|
||
|
||
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 | 16 | | 0.600872 |
|
||
| 7 2 | 2 1 | 8 | | 0.600885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.122443 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.122445 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.156561 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.124452 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.124338 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.156564 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.119088 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.123165 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.138060 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.138058 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.123155 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.119086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.171385
|
||
|
||
Printed all double excitations greater than 0.103089
|
||
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= 0.271059
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.261407 7.113239
|
||
2 0.279222 7.598027
|
||
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= 0.279222
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.261332 7.111210
|
||
2 0.279140 7.595774
|
||
|
||
Converged root to diff. 0.000083 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.050488966603041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3411 %
|
||
|
||
Double Excitation Contribution : 2.6589 %
|
||
|
||
||T1||/||T2|| : 6.0506
|
||
|
||
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 | 15 | | 0.690431 |
|
||
| 7 2 | 1 1 | 7 | | -0.690431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.006913 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.006913 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009358 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.010739 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009358 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.010739 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.013011 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.007379 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.024028 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.016231 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.009436 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.018791 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.023381 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.008359 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.009436 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014640 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014529 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.012654 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.012654 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014529 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.013011 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.007379 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.018791 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.023381 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.008359 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.009436 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.024028 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.016231 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.009436 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014640 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006538 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006538 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.007248 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007503 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.011766 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.023293 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.013220 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.006834 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.007800 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.023293 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.007800 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.008922 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007852 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.008827 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.013220 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.009379 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.009379 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.010473 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.010473 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006618 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.024385 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.007058 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006618 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024385 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.007058 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.006694 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.010191 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.007248 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007503 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.011766 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.013220 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.013220 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.006834 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.023293 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.007800 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.023293 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.007800 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.008922 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007852 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.008827 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006618 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006618 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.009379 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.010473 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.007058 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.009379 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.010473 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024385 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.024385 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.007058 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.006694 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.010191 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.013011 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.019220 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.009436 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.016850 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.012070 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.009436 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006537 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018725 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.007379 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.008841 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014640 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.009394 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010252 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010151 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.013011 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.012070 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.009436 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.007379 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.019220 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.009436 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.008841 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014640 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.009394 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010252 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010151 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018725 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.016850 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.197323
|
||
|
||
Printed all double excitations greater than 0.006522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8858 %
|
||
|
||
Double Excitation Contribution : 4.1142 %
|
||
|
||
||T1||/||T2|| : 4.8276
|
||
|
||
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 | 15 | | 0.686523 |
|
||
| 7 2 | 1 1 | 7 | | 0.686523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.063157 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.054963 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.063157 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.054963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.195843
|
||
|
||
Printed all double excitations greater than 0.040567
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.261332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.261495 7.115638
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.261495
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.261493 7.115598
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.068135096833117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3411 %
|
||
|
||
Double Excitation Contribution : 2.6589 %
|
||
|
||
||T1||/||T2|| : 6.0506
|
||
|
||
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 | 15 | | 0.690431 |
|
||
| 7 2 | 1 1 | 7 | | -0.690431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.006913 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.006913 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009358 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.010739 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009358 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.010739 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.013011 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.007379 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.024028 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.016231 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.009436 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.018791 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.023381 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.008359 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.009436 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014640 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014529 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.012654 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.012654 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014529 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.013011 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.007379 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.018791 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.023381 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.008359 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.009436 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.024028 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.016231 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.009436 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014640 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006538 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006538 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.007248 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007503 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.011766 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.023293 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.013220 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.006834 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.007800 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.023293 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.007800 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.008922 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007852 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.008827 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.013220 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.009379 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.009379 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.010473 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.010473 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006618 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.024385 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.007058 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006618 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024385 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.007058 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.006694 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.010191 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.007248 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007503 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.011766 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.013220 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.013220 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.006834 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.023293 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.007800 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.023293 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.007800 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.008922 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007852 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.008827 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006618 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006618 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.009379 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.010473 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.007058 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.009379 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.010473 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024385 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.024385 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.007058 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.006694 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.010191 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.013011 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.019220 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.009436 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.016850 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.012070 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.009436 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006537 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018725 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.007379 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.008841 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014640 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.009394 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010252 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010151 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.013011 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.012070 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.009436 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.007379 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.019220 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.009436 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.008841 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014640 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.009394 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010252 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010151 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018725 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.016850 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.197323
|
||
|
||
Printed all double excitations greater than 0.006522
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
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= 0.792982
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2165862211 5.8936108760
|
||
2 0.2459190278 6.6917971495
|
||
3 0.6848894631 18.6367903222
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.113042306842260
|
||
@@ 8 2 -109.083709500126091
|
||
@@ 8 3 -108.644739064790656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1093 % / 0.5788 %
|
||
|
||
||T1||/||T2|| : 12.0140
|
||
|
||
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 | 15 | | 0.695217 |
|
||
| 7 2 | 1 1 | 7 | | 0.695217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003359 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003359 |
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | 0.003758 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003758 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005155 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005668 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005155 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005668 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006644 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006784 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012531 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009226 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003590 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003836 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007180 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007180 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003836 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006426 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012531 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004804 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009226 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003590 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006644 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006784 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003513 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003513 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003754 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003651 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006004 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012047 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003791 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005116 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003428 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004031 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003897 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004045 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003511 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003727 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004765 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003928 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004298 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006556 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006142 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004712 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.005206 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013772 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004643 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004699 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.006979 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003422 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012123 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004174 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005001 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.006713 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003970 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003464 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003373 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004862 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003754 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003651 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006004 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003897 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003428 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006556 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004045 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003511 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012047 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004031 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004765 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003928 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003727 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004298 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003791 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005116 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006142 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003422 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004712 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.005206 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003970 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013772 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004699 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.006979 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.006713 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004174 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005001 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012123 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003464 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004643 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003373 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004862 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005369 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006713 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004778 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005987 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005281 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003518 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005066 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004901 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009205 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003687 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004611 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007410 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004842 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004411 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005267 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005171 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005369 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006713 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006426 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004804 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005066 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004901 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003518 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003687 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004778 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005987 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004611 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007410 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004842 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004411 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005267 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005171 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009205 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199311
|
||
|
||
|
||
Printed all double excitations greater than 0.003318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7906 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1335 % / 1.0759 %
|
||
|
||
||T1||/||T2|| : 9.0381
|
||
|
||
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 | 15 | | -0.695509 |
|
||
| 7 2 | 1 1 | 7 | | 0.695509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.034227 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.028575 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.034227 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.028575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198787
|
||
|
||
|
||
Printed all double excitations greater than 0.021994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9836 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6485 % / 97.3678 %
|
||
|
||
||T1||/||T2|| : 0.1423
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.065448 |
|
||
| 8 1 | 1 2 | 4 | | -0.118616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.680743 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.680743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.028168
|
||
|
||
|
||
Printed all double excitations greater than 0.198006
|
||
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= 0.684889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217845 5.927851
|
||
2 0.247464 6.733830
|
||
3 0.688778 18.742613
|
||
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= 0.688778
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217804 5.926756
|
||
2 0.247417 6.732566
|
||
3 0.688642 18.738900
|
||
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= 0.688642
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217806 5.926795
|
||
2 0.247419 6.732610
|
||
3 0.688646 18.739024
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.640982041588828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3128 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1087 % / 0.5785 %
|
||
|
||
||T1||/||T2|| : 12.0216
|
||
|
||
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 | 15 | | 0.695153 |
|
||
| 7 2 | 1 1 | 7 | | 0.695153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003368 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003368 |
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | 0.003763 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003763 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005164 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005677 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005164 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005677 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006707 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006858 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012556 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009278 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003612 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003839 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007168 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007168 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003839 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006353 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012556 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004770 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009278 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003612 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006707 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006858 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003524 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003524 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003755 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003649 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006002 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012028 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003782 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005101 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003431 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004030 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003888 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004045 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003510 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003724 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004756 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003914 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004298 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006543 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006149 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004710 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.005206 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013718 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004630 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004627 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.006942 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003425 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012103 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004172 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004994 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.006694 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003967 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003462 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003381 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004859 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003755 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003649 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006002 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003888 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003431 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006543 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004045 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003510 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012028 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004030 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004756 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003914 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003724 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004298 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003782 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005101 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006149 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003425 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004710 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.005206 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003967 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013718 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004627 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.006942 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.006694 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004172 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004994 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012103 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003462 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004630 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003381 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004859 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005363 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006704 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004669 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006059 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005262 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003481 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005138 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004898 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009175 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003678 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004574 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007399 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004828 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004398 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005250 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005159 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005363 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006704 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006353 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004770 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005138 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004898 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003481 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003678 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004669 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006059 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004574 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007399 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004828 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004398 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005250 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005159 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009175 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.199312
|
||
|
||
|
||
Printed all double excitations greater than 0.003316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7994 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1329 % / 1.0677 %
|
||
|
||
||T1||/||T2|| : 9.0715
|
||
|
||
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 | 15 | | -0.695476 |
|
||
| 7 2 | 1 1 | 7 | | 0.695476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.033742 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.028416 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.033742 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.028416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198796
|
||
|
||
|
||
Printed all double excitations greater than 0.021914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6435 % / 97.3398 %
|
||
|
||
||T1||/||T2|| : 0.1435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.066338 |
|
||
| 8 1 | 1 2 | 4 | | -0.119462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.680579 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.680579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.028402
|
||
|
||
|
||
Printed all double excitations greater than 0.197973
|
||
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= 0.247419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221668 6.031892
|
||
2 0.252196 6.862599
|
||
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= 0.252196
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221636 6.031033
|
||
2 0.252159 6.861598
|
||
|
||
Converged root to diff. 0.000037 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.077469416278745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1068 % / 0.5766 %
|
||
|
||
||T1||/||T2|| : 12.0546
|
||
|
||
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 | 15 | | 0.694959 |
|
||
| 7 2 | 1 1 | 7 | | 0.694959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003399 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003399 |
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | 0.003783 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003783 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005189 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005702 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005189 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005702 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006884 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007045 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012621 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009407 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003668 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003848 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007129 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007129 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003848 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006108 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012621 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004671 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009407 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003668 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006884 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007045 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003553 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003553 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003753 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003642 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005993 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011966 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003755 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005043 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003439 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003310 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004024 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003856 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004040 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003503 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003711 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004718 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003865 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004298 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006500 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006170 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004699 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.005202 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013542 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004589 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004402 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.006824 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.003324 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003431 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012037 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004165 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004970 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.006627 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003956 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003454 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003391 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004848 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003753 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003642 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005993 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003856 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003439 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006500 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003310 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004040 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003503 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011966 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004024 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004718 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003865 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003711 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004298 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003755 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005043 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006170 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.003324 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003431 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004699 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.005202 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003956 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013542 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004402 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.006824 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.006627 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004165 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004970 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012037 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003454 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004589 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003391 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004848 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005341 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006673 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004344 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006246 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005198 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003338 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005330 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004893 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009074 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003651 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004456 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007363 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004771 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004347 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005192 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005119 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005341 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006673 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006108 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004671 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005330 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004893 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003338 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003651 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004344 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006246 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004456 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007363 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004771 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004347 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005192 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005119 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009074 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199315
|
||
|
||
|
||
Printed all double excitations greater than 0.003307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8280 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1308 % / 1.0412 %
|
||
|
||
||T1||/||T2|| : 9.1827
|
||
|
||
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 | 15 | | -0.695388 |
|
||
| 7 2 | 1 1 | 7 | | 0.695388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.032275 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.027899 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.032275 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.027899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198825
|
||
|
||
|
||
Printed all double excitations greater than 0.021652
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221848 6.036798
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221847 6.036760
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.107781659889582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3168 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1067 % / 0.5765 %
|
||
|
||
||T1||/||T2|| : 12.0566
|
||
|
||
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 | 15 | | 0.694952 |
|
||
| 7 2 | 1 1 | 7 | | 0.694952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003401 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003401 |
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | 0.003784 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003784 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005189 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005704 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005189 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005704 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006891 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007053 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012623 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009412 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003671 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003847 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007126 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007126 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003847 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006095 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012623 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004667 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009412 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003671 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006891 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007053 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003554 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003554 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003753 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003641 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005992 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011963 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003753 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005040 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003440 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003311 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004024 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003855 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004039 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003503 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003711 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004716 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003863 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004298 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006498 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006172 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004698 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.005201 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013535 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004588 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004394 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.006819 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.003325 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003431 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012035 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004165 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004968 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.006624 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003955 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003454 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003391 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004847 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003753 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003641 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005992 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003855 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003440 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006498 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003311 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004039 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003503 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011963 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004024 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004716 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003863 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003711 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004298 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003753 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005040 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006172 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.003325 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003431 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004698 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.005201 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003955 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013535 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004394 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.006819 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.006624 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004165 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004968 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012035 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003454 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004588 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003391 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004847 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005339 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006671 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004330 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006254 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005194 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003332 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005338 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004893 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009067 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003650 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004452 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007361 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004767 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004343 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005188 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005117 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005339 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006671 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006095 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004667 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005338 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004893 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003332 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003650 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004330 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006254 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004452 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007361 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004767 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004343 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005188 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005117 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009067 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199316
|
||
|
||
|
||
Printed all double excitations greater than 0.003306
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.8920717143
|
||
Total MP2 energy: -109.3236455090
|
||
Total CC2 energy: -109.3376608027
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6473316 | 17.61479 | 142072.864 | 93.80 |
|
||
| ^1Ag | 2 | 0.7768133 | 21.13817 | 170490.820 | 91.77 |
|
||
| ^1Ag | 3 | 0.7866396 | 21.40555 | 172647.442 | 92.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6113076 | 16.63452 | 134166.500 | 98.01 |
|
||
| ^3Ag | 2 | 0.7339028 | 19.97051 | 161073.035 | 98.30 |
|
||
| ^3Ag | 3 | 0.7717373 | 21.00004 | 169376.754 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4863460 | 13.23415 | 106740.603 | 89.23 |
|
||
| ^1B3u | 2 | 0.6787422 | 18.46951 | 148966.694 | 96.65 |
|
||
| ^1B3u | 3 | 0.7548467 | 20.54042 | 165669.708 | 93.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3981445 | 10.83406 | 87382.612 | 97.77 |
|
||
| ^3B3u | 2 | 0.6530351 | 17.76999 | 143324.629 | 99.01 |
|
||
| ^3B3u | 3 | 0.7465880 | 20.31569 | 163857.122 | 97.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4863460 | 13.23415 | 106740.603 | 89.23 |
|
||
| ^1B2u | 2 | 0.6787422 | 18.46951 | 148966.694 | 96.65 |
|
||
| ^1B2u | 3 | 0.7548467 | 20.54042 | 165669.708 | 93.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3981445 | 10.83406 | 87382.612 | 97.77 |
|
||
| ^3B2u | 2 | 0.6530351 | 17.76999 | 143324.629 | 99.01 |
|
||
| ^3B2u | 3 | 0.7465880 | 20.31569 | 163857.122 | 97.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7868687 | 21.41179 | 172697.722 | 94.20 |
|
||
| ^1B1g | 2 | 0.7923839 | 21.56186 | 173908.172 | 94.80 |
|
||
| ^1B1g | 3 | 1.2070836 | 32.84641 | 264924.218 | 88.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7770756 | 21.14530 | 170548.370 | 98.62 |
|
||
| ^3B1g | 2 | 0.7925284 | 21.56579 | 173939.878 | 98.38 |
|
||
| ^3B1g | 3 | 1.2027882 | 32.72953 | 263981.485 | 95.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3150410 | 8.57270 | 69143.510 | 97.56 |
|
||
| ^1B1u | 2 | 0.4846220 | 13.18723 | 106362.224 | 97.11 |
|
||
| ^1B1u | 3 | 0.6378974 | 17.35807 | 140002.286 | 94.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2090946 | 5.68975 | 45890.957 | 99.46 |
|
||
| ^3B1u | 2 | 0.2519083 | 6.85477 | 55287.474 | 99.43 |
|
||
| ^3B1u | 3 | 0.5873909 | 15.98372 | 128917.392 | 98.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2786870 | 7.58346 | 61164.721 | 94.71 |
|
||
| ^1B2g | 2 | 0.6694707 | 18.21722 | 146931.834 | 96.89 |
|
||
| ^1B2g | 3 | 0.8486703 | 23.09349 | 186261.590 | 95.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2375302 | 6.46353 | 52131.855 | 98.61 |
|
||
| ^3B2g | 2 | 0.6310449 | 17.17161 | 138498.348 | 99.21 |
|
||
| ^3B2g | 3 | 0.8187682 | 22.27982 | 179698.852 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2786870 | 7.58346 | 61164.721 | 94.71 |
|
||
| ^1B3g | 2 | 0.6694707 | 18.21722 | 146931.834 | 96.89 |
|
||
| ^1B3g | 3 | 0.8486703 | 23.09349 | 186261.590 | 95.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2375302 | 6.46353 | 52131.855 | 98.61 |
|
||
| ^3B3g | 2 | 0.6310449 | 17.17161 | 138498.348 | 99.21 |
|
||
| ^3B3g | 3 | 0.8187682 | 22.27982 | 179698.852 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2910639 | 7.92025 | 63881.152 | 97.97 |
|
||
| ^1Au | 2 | 0.3150411 | 8.57271 | 69143.537 | 97.56 |
|
||
| ^1Au | 3 | 0.9237267 | 25.13588 | 202734.577 | 94.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2519083 | 6.85477 | 55287.481 | 99.43 |
|
||
| ^3Au | 2 | 0.2889969 | 7.86401 | 63427.490 | 99.25 |
|
||
| ^3Au | 3 | 0.9157094 | 24.91772 | 200974.976 | 98.57 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6903291969
|
||
2 ^1Ag -108.5608474612
|
||
3 ^1Ag -108.5510211694
|
||
1 ^3Ag -108.7263532440
|
||
2 ^3Ag -108.6037580469
|
||
3 ^3Ag -108.5659235185
|
||
1 ^1B3u -108.8513148242
|
||
2 ^1B3u -108.6589185963
|
||
3 ^1B3u -108.5828140660
|
||
1 ^3B3u -108.9395163229
|
||
2 ^3B3u -108.6846257352
|
||
3 ^3B3u -108.5910728146
|
||
1 ^1B2u -108.8513148242
|
||
2 ^1B2u -108.6589185963
|
||
3 ^1B2u -108.5828140660
|
||
1 ^3B2u -108.9395163229
|
||
2 ^3B2u -108.6846257352
|
||
3 ^3B2u -108.5910728146
|
||
1 ^1B1g -108.5507920784
|
||
2 ^1B1g -108.5452768622
|
||
3 ^1B1g -108.1305772359
|
||
1 ^3B1g -108.5605852438
|
||
2 ^3B1g -108.5451323982
|
||
3 ^3B1g -108.1348726458
|
||
1 ^1B1u -109.0226197861
|
||
2 ^1B1u -108.8530388474
|
||
3 ^1B1u -108.6997634445
|
||
1 ^3B1u -109.1285662134
|
||
2 ^3B1u -109.0857525355
|
||
3 ^3B1u -108.7502699377
|
||
1 ^1B2g -109.0589738259
|
||
2 ^1B2g -108.6681901034
|
||
3 ^1B2g -108.4889905453
|
||
1 ^3B2g -109.1001305905
|
||
2 ^3B2g -108.7066158898
|
||
3 ^3B2g -108.5188925803
|
||
1 ^1B3g -109.0589738259
|
||
2 ^1B3g -108.6681901034
|
||
3 ^1B3g -108.4889905453
|
||
1 ^3B3g -109.1001305905
|
||
2 ^3B3g -108.7066158898
|
||
3 ^3B3g -108.5188925803
|
||
1 ^1Au -109.0465968570
|
||
2 ^1Au -109.0226196626
|
||
3 ^1Au -108.4139340931
|
||
1 ^3Au -109.0857525032
|
||
2 ^3Au -109.0486638934
|
||
3 ^3Au -108.4219514267
|
||
|
||
|
||
Total SCF energy: -108.8920717143
|
||
Total RSTAR energy: -109.3376608027
|
||
Total CCSD energy: -109.3012990400
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5332337 | 14.51003 | 117031.263 | 1.75 |
|
||
| ^1Ag | 2 | 0.6540278 | 17.79700 | 143542.511 | 90.65 |
|
||
| ^1Ag | 3 | 0.7010552 | 19.07668 | 153863.819 | 6.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6189378 | 16.84216 | 135841.155 | 98.37 |
|
||
| ^3Ag | 2 | 0.7084345 | 19.27748 | 155483.410 | 84.55 |
|
||
| ^3Ag | 3 | 0.7413391 | 20.17286 | 162705.128 | 93.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4624208 | 12.58311 | 101489.631 | 74.58 |
|
||
| ^1B3u | 2 | 0.6546271 | 17.81331 | 143674.048 | 44.56 |
|
||
| ^1B3u | 3 | 0.6604081 | 17.97062 | 144942.832 | 83.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3901440 | 10.61636 | 85626.711 | 97.18 |
|
||
| ^3B3u | 2 | 0.5702789 | 15.51808 | 125161.761 | 5.97 |
|
||
| ^3B3u | 3 | 0.6328784 | 17.22150 | 138900.759 | 88.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4624208 | 12.58311 | 101489.631 | 74.58 |
|
||
| ^1B2u | 2 | 0.6546271 | 17.81331 | 143674.048 | 44.56 |
|
||
| ^1B2u | 3 | 0.6604081 | 17.97062 | 144942.832 | 83.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3901440 | 10.61636 | 85626.711 | 97.18 |
|
||
| ^3B2u | 2 | 0.5702789 | 15.51808 | 125161.761 | 5.97 |
|
||
| ^3B2u | 3 | 0.6328784 | 17.22150 | 138900.759 | 88.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.5964632 | 16.23059 | 130908.546 | 0.02 |
|
||
| ^1B1g | 2 | 0.6708563 | 18.25493 | 147235.934 | 19.18 |
|
||
| ^1B1g | 3 | 0.6790045 | 18.47665 | 149024.265 | 1.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.5323632 | 14.48634 | 116840.219 | 0.64 |
|
||
| ^3B1g | 2 | 0.5907146 | 16.07416 | 129646.870 | 3.04 |
|
||
| ^3B1g | 3 | 0.6637510 | 18.06158 | 145676.503 | 1.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2870645 | 7.81142 | 63003.375 | 96.09 |
|
||
| ^1B1u | 2 | 0.4820452 | 13.11712 | 105796.687 | 96.41 |
|
||
| ^1B1u | 3 | 0.6486958 | 17.65191 | 142372.274 | 93.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1722790 | 4.68795 | 37810.862 | 99.42 |
|
||
| ^3B1u | 2 | 0.2236348 | 6.08541 | 49082.173 | 99.35 |
|
||
| ^3B1u | 3 | 0.5856892 | 15.93741 | 128543.929 | 98.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2733165 | 7.43732 | 59986.047 | 94.17 |
|
||
| ^1B2g | 2 | 0.6441620 | 17.52854 | 141377.206 | 94.31 |
|
||
| ^1B2g | 3 | 0.7712756 | 20.98748 | 169275.427 | 47.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2274859 | 6.19021 | 49927.377 | 98.70 |
|
||
| ^3B2g | 2 | 0.6056146 | 16.47961 | 132917.034 | 98.76 |
|
||
| ^3B2g | 3 | 0.7487175 | 20.37364 | 164324.495 | 43.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2733165 | 7.43732 | 59986.047 | 94.17 |
|
||
| ^1B3g | 2 | 0.6441620 | 17.52854 | 141377.206 | 94.31 |
|
||
| ^1B3g | 3 | 0.7712756 | 20.98748 | 169275.427 | 47.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2274859 | 6.19021 | 49927.377 | 98.70 |
|
||
| ^3B3g | 2 | 0.6056146 | 16.47961 | 132917.034 | 98.76 |
|
||
| ^3B3g | 3 | 0.7487175 | 20.37364 | 164324.495 | 43.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2676277 | 7.28252 | 58737.497 | 97.30 |
|
||
| ^1Au | 2 | 0.2870645 | 7.81142 | 63003.372 | 96.09 |
|
||
| ^1Au | 3 | 0.8904230 | 24.22964 | 195425.257 | 86.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2236347 | 6.08541 | 49082.153 | 99.35 |
|
||
| ^3Au | 2 | 0.2589745 | 7.04706 | 56838.337 | 98.96 |
|
||
| ^3Au | 3 | 0.7929817 | 21.57813 | 174039.356 | 3.33 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7680653654
|
||
2 ^1Ag -108.6472712331
|
||
3 ^1Ag -108.6002438894
|
||
1 ^3Ag -108.6823611931
|
||
2 ^3Ag -108.5928644922
|
||
3 ^3Ag -108.5599599224
|
||
1 ^1B3u -108.8388782501
|
||
2 ^1B3u -108.6466719047
|
||
3 ^1B3u -108.6408909009
|
||
1 ^3B3u -108.9111550340
|
||
2 ^3B3u -108.7310200903
|
||
3 ^3B3u -108.6684206108
|
||
1 ^1B2u -108.8388782501
|
||
2 ^1B2u -108.6466719047
|
||
3 ^1B2u -108.6408909009
|
||
1 ^3B2u -108.9111550340
|
||
2 ^3B2u -108.7310200903
|
||
3 ^3B2u -108.6684206108
|
||
1 ^1B1g -108.7048358111
|
||
2 ^1B1g -108.6304427562
|
||
3 ^1B1g -108.6222945223
|
||
1 ^3B1g -108.7689358270
|
||
2 ^3B1g -108.7105844284
|
||
3 ^3B1g -108.6375480483
|
||
1 ^1B1u -109.0142345385
|
||
2 ^1B1u -108.8192538598
|
||
3 ^1B1u -108.6526032215
|
||
1 ^3B1u -109.1290200759
|
||
2 ^3B1u -109.0776642038
|
||
3 ^3B1u -108.7156097978
|
||
1 ^1B2g -109.0279824963
|
||
2 ^1B2g -108.6571370849
|
||
3 ^1B2g -108.5300234360
|
||
1 ^3B2g -109.0738131710
|
||
2 ^3B2g -108.6956844674
|
||
3 ^3B2g -108.5525815452
|
||
1 ^1B3g -109.0279824963
|
||
2 ^1B3g -108.6571370849
|
||
3 ^1B3g -108.5300234360
|
||
1 ^3B3g -109.0738131710
|
||
2 ^3B3g -108.6956844674
|
||
3 ^3B3g -108.5525815452
|
||
1 ^1Au -109.0336713096
|
||
2 ^1Au -109.0142345508
|
||
3 ^1Au -108.4108760454
|
||
1 ^3Au -109.0776642949
|
||
2 ^3Au -109.0423245207
|
||
3 ^3Au -108.5083173803
|
||
|
||
|
||
Total SCF energy: -108.8920717143
|
||
Total RSTAR energy: -109.3012990400
|
||
Total CC3 energy: -109.3296285279
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.4533037 | 12.33502 | 99488.658 | 1.06 |
|
||
| ^1Ag | 2 | 0.5917908 | 16.10345 | 129883.077 | 6.60 |
|
||
| ^1Ag | 3 | 0.6197540 | 16.86436 | 136020.282 | 2.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6112540 | 16.63307 | 134154.736 | 97.87 |
|
||
| ^3Ag | 2 | 0.6242581 | 16.98693 | 137008.825 | 14.35 |
|
||
| ^3Ag | 3 | 0.7212653 | 19.62663 | 158299.431 | 96.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4342066 | 11.81536 | 95297.323 | 52.04 |
|
||
| ^1B3u | 2 | 0.5651991 | 15.37985 | 124046.859 | 36.86 |
|
||
| ^1B3u | 3 | 0.6039602 | 16.43459 | 132553.938 | 9.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3846423 | 10.46665 | 84419.224 | 94.70 |
|
||
| ^3B3u | 2 | 0.4722686 | 12.85108 | 103650.969 | 3.54 |
|
||
| ^3B3u | 3 | 0.5230949 | 14.23414 | 114806.062 | 18.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4342066 | 11.81536 | 95297.323 | 52.04 |
|
||
| ^1B2u | 2 | 0.5651991 | 15.37985 | 124046.859 | 36.86 |
|
||
| ^1B2u | 3 | 0.6039602 | 16.43459 | 132553.938 | 9.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3846423 | 10.46665 | 84419.224 | 94.70 |
|
||
| ^3B2u | 2 | 0.4722686 | 12.85108 | 103650.969 | 3.54 |
|
||
| ^3B2u | 3 | 0.5230949 | 14.23414 | 114806.062 | 18.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.5219528 | 14.20306 | 114555.393 | 0.02 |
|
||
| ^1B1g | 2 | 0.5700162 | 15.51093 | 125104.096 | 0.37 |
|
||
| ^1B1g | 3 | 0.5925843 | 16.12504 | 130057.221 | 0.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.4556896 | 12.39994 | 100012.301 | 0.40 |
|
||
| ^3B1g | 2 | 0.5068083 | 13.79095 | 111231.554 | 1.30 |
|
||
| ^3B1g | 3 | 0.5535757 | 15.06356 | 121495.822 | 0.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2791411 | 7.59582 | 61264.386 | 95.89 |
|
||
| ^1B1u | 2 | 0.4381570 | 11.92286 | 96164.354 | 96.31 |
|
||
| ^1B1u | 3 | 0.6365249 | 17.32072 | 139701.057 | 92.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1744901 | 4.74812 | 38296.148 | 99.36 |
|
||
| ^3B1u | 2 | 0.2218473 | 6.03677 | 48689.864 | 99.32 |
|
||
| ^3B1u | 3 | 0.5780246 | 15.72885 | 126861.728 | 97.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2699850 | 7.34667 | 59254.861 | 92.83 |
|
||
| ^1B2g | 2 | 0.6273788 | 17.07185 | 137693.738 | 90.55 |
|
||
| ^1B2g | 3 | 0.7004844 | 19.06115 | 153738.556 | 32.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2250886 | 6.12497 | 49401.227 | 98.46 |
|
||
| ^3B2g | 2 | 0.5930755 | 16.13840 | 130165.022 | 97.99 |
|
||
| ^3B2g | 3 | 0.6552719 | 17.83086 | 143815.564 | 15.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2699850 | 7.34667 | 59254.861 | 92.83 |
|
||
| ^1B3g | 2 | 0.6273788 | 17.07185 | 137693.738 | 90.55 |
|
||
| ^1B3g | 3 | 0.7004844 | 19.06115 | 153738.556 | 32.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2250886 | 6.12497 | 49401.227 | 98.46 |
|
||
| ^3B3g | 2 | 0.5930755 | 16.13840 | 130165.022 | 97.99 |
|
||
| ^3B3g | 3 | 0.6552719 | 17.83086 | 143815.564 | 15.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2614934 | 7.11560 | 57391.174 | 97.34 |
|
||
| ^1Au | 2 | 0.2791396 | 7.59577 | 61264.052 | 95.89 |
|
||
| ^1Au | 3 | 0.8672178 | 23.59820 | 190332.302 | 73.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2218469 | 6.03676 | 48689.759 | 99.32 |
|
||
| ^3Au | 2 | 0.2521591 | 6.86160 | 55342.528 | 98.83 |
|
||
| ^3Au | 3 | 0.6886465 | 18.73902 | 151140.432 | 2.02 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8763248439
|
||
2 ^1Ag -108.7378376781
|
||
3 ^1Ag -108.7098745156
|
||
1 ^3Ag -108.7183745708
|
||
2 ^3Ag -108.7053703830
|
||
3 ^3Ag -108.6083632432
|
||
1 ^1B3u -108.8954219734
|
||
2 ^1B3u -108.7644294453
|
||
3 ^1B3u -108.7256683427
|
||
1 ^3B3u -108.9449862362
|
||
2 ^3B3u -108.8573599589
|
||
3 ^3B3u -108.8065336136
|
||
1 ^1B2u -108.8954219734
|
||
2 ^1B2u -108.7644294453
|
||
3 ^1B2u -108.7256683427
|
||
1 ^3B2u -108.9449862362
|
||
2 ^3B2u -108.8573599589
|
||
3 ^3B2u -108.8065336136
|
||
1 ^1B1g -108.8076757461
|
||
2 ^1B1g -108.7596123181
|
||
3 ^1B1g -108.7370442221
|
||
1 ^3B1g -108.8739389502
|
||
2 ^3B1g -108.8228202703
|
||
3 ^3B1g -108.7760528277
|
||
1 ^1B1u -109.0504874418
|
||
2 ^1B1u -108.8914714855
|
||
3 ^1B1u -108.6931036704
|
||
1 ^3B1u -109.1551384359
|
||
2 ^3B1u -109.1077811835
|
||
3 ^3B1u -108.7516039591
|
||
1 ^1B2g -109.0596435114
|
||
2 ^1B2g -108.7022496875
|
||
3 ^1B2g -108.6291441204
|
||
1 ^3B2g -109.1045399735
|
||
2 ^3B2g -108.7365530435
|
||
3 ^3B2g -108.6743565981
|
||
1 ^1B3g -109.0596435114
|
||
2 ^1B3g -108.7022496875
|
||
3 ^1B3g -108.6291441204
|
||
1 ^3B3g -109.1045399735
|
||
2 ^3B3g -108.7365530435
|
||
3 ^3B3g -108.6743565981
|
||
1 ^1Au -109.0681350968
|
||
2 ^1Au -109.0504889666
|
||
3 ^1Au -108.4624107416
|
||
1 ^3Au -109.1077816599
|
||
2 ^3Au -109.0774694163
|
||
3 ^3Au -108.6409820416
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 8585.305 2048.245
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:04:37 2019
|
||
Host name : nazare086.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 hours 23 minutes 6 seconds
|
||
Total wall time used in DALTON: 34 minutes 8 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:04:37 2019
|
||
Host name : nazare086.cluster
|