16031 lines
650 KiB
Plaintext
16031 lines
650 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)
|
||
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 09:11:55 2019
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Host name : nazare020.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
|
||
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
|
||
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
|
||
| 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
|
||
| 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
|
||
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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|
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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||
Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.700
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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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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.35000000 Isotope 1
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||
|
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The following elements were found: X Y Z
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|
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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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
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
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-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.3500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000
|
||
|
||
|
||
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: 1.428778 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.428778
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 14.292993 0.000000 1.000000 0.000000
|
||
IC 14.292993 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 35358.51 MHz ( 1.179433 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 18.148148148148 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N pz 11 - 12
|
||
5 N pz 17 - 18
|
||
6 N dxx 19 + 20
|
||
7 N dyy 25 + 26
|
||
8 N dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 N px 7 + 8
|
||
10 N px 13 + 14
|
||
11 N dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 N py 9 + 10
|
||
13 N py 15 + 16
|
||
14 N dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 N dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 N s 1 - 2
|
||
17 N s 3 - 4
|
||
18 N s 5 - 6
|
||
19 N pz 11 + 12
|
||
20 N pz 17 + 18
|
||
21 N dxx 19 - 20
|
||
22 N dyy 25 - 26
|
||
23 N dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 N px 7 - 8
|
||
25 N px 13 - 14
|
||
26 N dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 N py 9 - 10
|
||
28 N py 15 - 16
|
||
29 N dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 N dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.03 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.673981 -1.238035 -0.527111
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.597090
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.597090
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.675137 -0.850721 -0.312615
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.420310
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.420310
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:11:55 2019
|
||
Host name : nazare020.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-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 -108.593949576 1.76D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.015107
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.734251853 2.25D-01 -1.40D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010700
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.738103142 6.00D-02 -3.85D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012497
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.738431346 1.22D-02 -3.28D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011945
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.738446079 1.86D-03 -1.47D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012016
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.738446449 2.10D-04 -3.70D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011999
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.738446454 2.89D-05 -4.78D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011999
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.738446454 1.85D-06 -9.21D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011999
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.738446454 1.51D-07 -2.56D-13 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.738446453628 1.51D-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 -15.77267310 -1.26458851 -0.58421635 0.84678324 0.94519356
|
||
1.87053048 2.29700498 3.72512250
|
||
|
||
2 B3u -0.49987460 0.91940106 1.70200711
|
||
|
||
3 B2u -0.49987460 0.91940106 1.70200711
|
||
|
||
4 B1g 1.87053048
|
||
|
||
5 B1u -15.77175452 -0.86913040 0.36296579 0.86256168 1.34158689
|
||
2.12233188 3.05018013 4.07029831
|
||
|
||
6 B2g 0.03522546 1.00558777 2.61961225
|
||
|
||
7 B3g 0.03522546 1.00558777 2.61961225
|
||
|
||
8 Au 2.12233188
|
||
|
||
E(LUMO) : 0.03522546 au (symmetry 7)
|
||
- E(HOMO) : -0.49987460 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.53510006 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.026 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.738446453628
|
||
@ Nuclear repulsion: 18.148148148148
|
||
@ Electronic energy: -126.886594601776
|
||
|
||
@ Final gradient norm: 0.000000150810
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:11:55 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7071 0.0023 -0.0043 -0.4115 0.0892 -0.0000 0.1676
|
||
2 N :s 0.0007 0.6685 0.2068 -1.7493 0.2806 -0.0000 0.7154
|
||
3 N :s 0.0012 -0.1140 0.1372 2.2240 -0.1658 0.0000 -0.6734
|
||
4 N :pz -0.0016 -0.1985 0.6714 -0.2054 -0.8863 0.0000 -0.5725
|
||
5 N :pz 0.0011 0.0487 -0.0573 0.2138 1.1996 -0.0000 0.5917
|
||
6 N :dxx -0.0005 -0.0041 0.0024 -0.1008 -0.0178 -0.3449 0.2256
|
||
7 N :dyy -0.0005 -0.0041 0.0024 -0.1008 -0.0178 0.3449 0.2256
|
||
8 N :dzz -0.0005 0.0160 -0.0216 -0.1529 0.1126 -0.0000 -0.3367
|
||
|
||
Orbital 8
|
||
1 N :s 0.1955
|
||
2 N :s 2.1248
|
||
3 N :s -0.2749
|
||
4 N :pz -0.0270
|
||
5 N :pz -0.0391
|
||
6 N :dxx -0.5636
|
||
7 N :dyy -0.5636
|
||
8 N :dzz -0.4693
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6064 -1.0530 0.1514
|
||
2 N :px 0.0346 1.1151 -0.0359
|
||
3 N :dxz -0.0360 0.0532 0.6343
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6064 -1.0530 0.1514
|
||
2 N :py 0.0346 1.1151 -0.0359
|
||
3 N :dyz -0.0360 0.0532 0.6343
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.6898
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7071 0.0099 0.0075 -0.0821 0.6176 -0.0000 -0.2600
|
||
2 N :s 0.0003 0.7335 -0.3911 -0.3627 2.4041 -0.0000 -0.7229
|
||
3 N :s -0.0002 0.0095 -0.8698 -0.1661 -5.1168 0.0000 2.8321
|
||
4 N :pz -0.0014 0.2191 0.6023 -0.9928 -0.3029 0.0000 -0.4494
|
||
5 N :pz 0.0016 -0.0337 0.8493 1.6196 1.9796 -0.0000 -1.2710
|
||
6 N :dxx -0.0004 0.0004 -0.0046 -0.0150 0.1207 -0.3629 -0.3466
|
||
7 N :dyy -0.0004 0.0004 -0.0046 -0.0150 0.1207 0.3629 -0.3466
|
||
8 N :dzz -0.0001 -0.0071 0.0083 -0.1136 0.1145 -0.0000 0.5993
|
||
|
||
Orbital 8
|
||
1 N :s 0.0938
|
||
2 N :s 1.7865
|
||
3 N :s 1.0978
|
||
4 N :pz 0.2679
|
||
5 N :pz -0.6441
|
||
6 N :dxx -0.5875
|
||
7 N :dyy -0.5875
|
||
8 N :dzz -0.6921
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6614 -1.0488 0.0346
|
||
2 N :px 0.1909 1.4773 -0.3215
|
||
3 N :dxz 0.0111 0.0097 0.8507
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6614 -1.0488 0.0346
|
||
2 N :py 0.1909 1.4773 -0.3215
|
||
3 N :dyz 0.0111 0.0097 0.8507
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.7258
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:11:55 2019
|
||
Host name : nazare020.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7727
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7718
|
||
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 : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.1804171252227604
|
||
Iter. 1: Coupled cluster CC2 energy : -109.1792520760901510
|
||
Iter. 2: Coupled cluster CC2 energy : -109.1979231410787463
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2021993470442851
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2022874861098529
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2023190003173028
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2023193489420834
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2023195835827067
|
||
Iter. 8: Coupled cluster CC2 energy : -109.2023197569255899
|
||
Iter. 9: Coupled cluster CC2 energy : -109.2023197016812475
|
||
Iter. 10: Coupled cluster CC2 energy : -109.2023197073971943
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.202319707397
|
||
Final 2-norm of the CC vector function: 3.09393967D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7384464536
|
||
|
||
Total MP2 energy: -109.1804171252
|
||
|
||
Total CC2 energy: -109.2023197074
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.962
|
||
Start vector guessed from diagonal
|
||
... selected element no.531
|
||
Start vector guessed from diagonal
|
||
... selected element no.573
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7383386571 20.0912168766
|
||
2 0.9192429901 25.0138741849
|
||
3 0.9471225225 25.7725148550
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.463981050254091
|
||
@@ 1 2 -108.283076717336257
|
||
@@ 1 3 -108.255197184849095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8146 %
|
||
|
||
Double Excitation Contribution : 11.1854 %
|
||
|
||
||T1||/||T2|| : 2.8178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.932975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.089128 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.087494 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.167124 |
|
||
| 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.087494 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.167131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.188483
|
||
|
||
Printed all double excitations greater than 0.066889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.6262 %
|
||
|
||
Double Excitation Contribution : 45.3738 %
|
||
|
||
||T1||/||T2|| : 1.0972
|
||
|
||
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 | 6 | | -0.257615 |
|
||
| 1 1 | 2 2 | 7 | | -0.159816 |
|
||
| 2 2 | 1 1 | 11 | | 0.462348 |
|
||
| 3 3 | 1 1 | 13 | | 0.462328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285497 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.490341 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.147819
|
||
|
||
Printed all double excitations greater than 0.134720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.4562 %
|
||
|
||
Double Excitation Contribution : 36.5438 %
|
||
|
||
||T1||/||T2|| : 1.3177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.559520 |
|
||
| 3 3 | 1 1 | 13 | | 0.559527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.396980 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.396986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.159319
|
||
|
||
Printed all double excitations greater than 0.120903
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.573
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6815651187 18.5463303079
|
||
2 0.9215448389 25.0765106777
|
||
3 0.9496392165 25.8409975803
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.520754588738640
|
||
@@ 1 2 -108.280774868509980
|
||
@@ 1 3 -108.252680490922884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6579 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0955 % / 2.2466 %
|
||
|
||
||T1||/||T2|| : 5.3778
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.968397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | -0.043670 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.059870 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.076562 |
|
||
| 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | -0.043670 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.059870 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.076562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.196629
|
||
|
||
|
||
Printed all double excitations greater than 0.036563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1288 %
|
||
|
||
Double Excitation Contribution (+/-): 6.9239 % / 0.9473 %
|
||
|
||
||T1||/||T2|| : 3.4212
|
||
|
||
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 | 6 | | -0.523837 |
|
||
| 2 2 | 1 1 | 11 | | -0.540297 |
|
||
| 3 3 | 1 1 | 13 | | -0.540297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.245844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.191967
|
||
|
||
|
||
Printed all double excitations greater than 0.056111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.6043 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5011 % / 16.8947 %
|
||
|
||
||T1||/||T2|| : 2.1791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.639322 |
|
||
| 3 3 | 1 1 | 13 | | 0.639322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | -0.392869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.181774
|
||
|
||
|
||
Printed all double excitations greater than 0.083416
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.743
|
||
Start vector guessed from diagonal
|
||
... selected element no.446
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4794872975 13.0475130755
|
||
2 0.9765611809 26.5735814978
|
||
3 1.0360332887 28.1918998720
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.722832409916961
|
||
@@ 2 2 -108.225758526504734
|
||
@@ 2 3 -108.166286418738267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0611 %
|
||
|
||
Double Excitation Contribution : 14.9389 %
|
||
|
||
||T1||/||T2|| : 2.3862
|
||
|
||
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 | 11 | | 0.913772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.091414 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.095632 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.226557 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.184787 |
|
||
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.124133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.184457
|
||
|
||
Printed all double excitations greater than 0.077302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.5183 %
|
||
|
||
Double Excitation Contribution : 16.4817 %
|
||
|
||
||T1||/||T2|| : 2.2511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.886829 |
|
||
| 6 5 | 1 1 | 11 | | 0.204602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.101084 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.228866 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.205233 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.118006 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | -0.082223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.182777
|
||
|
||
Printed all double excitations greater than 0.081195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6233 %
|
||
|
||
Double Excitation Contribution : 6.3767 %
|
||
|
||
||T1||/||T2|| : 3.8317
|
||
|
||
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 | 5 | | 0.958455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.060817 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 519 | -0.065823 |
|
||
| 5 5 2 1 | 3 6 1 2 | 9 12 | 525 | -0.114744 |
|
||
| 5 5 2 1 | 6 6 1 2 | 12 12 | 528 | -0.107231 |
|
||
| 6 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.057090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.193518
|
||
|
||
Printed all double excitations greater than 0.050504
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3944731220 10.7341596843
|
||
2 0.9511569660 25.8822976463
|
||
3 1.0066292010 27.3917739448
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.807846585359641
|
||
@@ 2 2 -108.251162741377868
|
||
@@ 2 3 -108.195690506419737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7835 % / 2.2986 %
|
||
|
||
||T1||/||T2|| : 5.6076
|
||
|
||
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 | 11 | | 0.977807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.045039 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.044745 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.063745 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.063184 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.082368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.196894
|
||
|
||
|
||
Printed all double excitations greater than 0.035112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3156 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0978 % / 5.5866 %
|
||
|
||
||T1||/||T2|| : 3.4660
|
||
|
||
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 | 5 | | 0.262830 |
|
||
| 2 1 | 1 2 | 3 | | 0.905984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.156676 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.118659 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.122470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.192162
|
||
|
||
|
||
Printed all double excitations greater than 0.055441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8725 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5865 % / 1.5410 %
|
||
|
||
||T1||/||T2|| : 6.7826
|
||
|
||
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 | 5 | | 0.956569 |
|
||
| 2 1 | 1 2 | 3 | | -0.212946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.052479 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.029521 |
|
||
| 5 5 2 1 | 3 6 1 2 | 9 12 | (-) 525 | 0.037787 |
|
||
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 528 | -0.037850 |
|
||
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 528 | 0.040965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.197861
|
||
|
||
|
||
Printed all double excitations greater than 0.029172
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.446
|
||
Start vector guessed from diagonal
|
||
... selected element no.743
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4794882243 13.0475382959
|
||
2 0.9765612012 26.5735820517
|
||
3 1.0360335764 28.1919077023
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.722831483085528
|
||
@@ 3 2 -108.225758506148466
|
||
@@ 3 3 -108.166286130980296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0611 %
|
||
|
||
Double Excitation Contribution : 14.9389 %
|
||
|
||
||T1||/||T2|| : 2.3862
|
||
|
||
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 | 11 | | 0.913771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.124134 |
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.095630 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.184788 |
|
||
| 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | 0.091405 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.226557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.184457
|
||
|
||
Printed all double excitations greater than 0.077302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.5184 %
|
||
|
||
Double Excitation Contribution : 16.4816 %
|
||
|
||
||T1||/||T2|| : 2.2511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.886829 |
|
||
| 7 5 | 1 1 | 11 | | -0.204602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.118005 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.205233 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.228867 |
|
||
| 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.101083 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.082223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.182777
|
||
|
||
Printed all double excitations greater than 0.081195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6235 %
|
||
|
||
Double Excitation Contribution : 6.3765 %
|
||
|
||
||T1||/||T2|| : 3.8318
|
||
|
||
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 | 6 | | -0.958456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | 0.060839 |
|
||
| 7 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.107228 |
|
||
| 7 6 1 2 | 2 2 2 1 | 5 14 | 551 | 0.114742 |
|
||
| 5 6 3 2 | 4 1 1 1 | 11 13 | 542 | 0.065826 |
|
||
| 5 6 3 2 | 6 3 1 1 | 13 15 | 574 | -0.057089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.193518
|
||
|
||
Printed all double excitations greater than 0.050504
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.743
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3944733202 10.7341650773
|
||
2 0.9511570562 25.8823001014
|
||
3 1.0066308661 27.3918192547
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.807846387170656
|
||
@@ 3 2 -108.251162651155454
|
||
@@ 3 3 -108.195688841310258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7835 % / 2.2986 %
|
||
|
||
||T1||/||T2|| : 5.6076
|
||
|
||
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 | 11 | | 0.977807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.044746 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.082368 |
|
||
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.045038 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.063745 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.063185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.196894
|
||
|
||
|
||
Printed all double excitations greater than 0.035112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3156 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0980 % / 5.5864 %
|
||
|
||
||T1||/||T2|| : 3.4660
|
||
|
||
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 | 6 | | 0.262827 |
|
||
| 3 1 | 1 2 | 3 | | 0.905985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.122465 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.156677 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.118665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.192162
|
||
|
||
|
||
Printed all double excitations greater than 0.055442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5858 % / 1.5415 %
|
||
|
||
||T1||/||T2|| : 6.7828
|
||
|
||
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 | 6 | | -0.956569 |
|
||
| 3 1 | 1 2 | 3 | | 0.212948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.052472 |
|
||
| 7 6 1 2 | 2 2 1 1 | 2 14 | (-) 548 | -0.040961 |
|
||
| 7 6 1 2 | 2 2 2 1 | 5 14 | (-) 551 | -0.037783 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.029432 |
|
||
| 8 5 1 2 | 1 4 2 1 | 2 10 | (+) 779 | -0.037846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.197861
|
||
|
||
|
||
Printed all double excitations greater than 0.029171
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.600
|
||
Start vector guessed from diagonal
|
||
... selected element no.603
|
||
Start vector guessed from diagonal
|
||
... selected element no.669
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9471223152 25.7725092134
|
||
2 0.9552599260 25.9939448667
|
||
3 1.0702000583 29.1216249683
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.255197392171169
|
||
@@ 4 2 -108.247059781400793
|
||
@@ 4 3 -108.132119649084231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.1536 %
|
||
|
||
Double Excitation Contribution : 51.8464 %
|
||
|
||
||T1||/||T2|| : 0.9637
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.487392 |
|
||
| 3 2 | 1 1 | 3 | | -0.487430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.321309 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.370356 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.370331 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.321282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.138786
|
||
|
||
Printed all double excitations greater than 0.144009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.7381 %
|
||
|
||
Double Excitation Contribution : 51.2619 %
|
||
|
||
||T1||/||T2|| : 0.9751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.490543 |
|
||
| 3 2 | 1 1 | 3 | | -0.490523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.345430 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.345429 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.345448 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.345446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.139625
|
||
|
||
Printed all double excitations greater than 0.143195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.729219 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.683176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9992
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9496389385 25.8409900152
|
||
2 0.9541598723 25.9640108834
|
||
3 1.0701997914 29.1216177061
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.252680768935377
|
||
@@ 4 2 -108.248159835077033
|
||
@@ 4 3 -108.132119915963330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.6044 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5010 % / 16.8946 %
|
||
|
||
||T1||/||T2|| : 2.1791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.639314 |
|
||
| 3 2 | 1 1 | 3 | | 0.639331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.180190 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.212684 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.212677 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.180185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.181774
|
||
|
||
|
||
Printed all double excitations greater than 0.083416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.7041 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4992 % / 20.7968 %
|
||
|
||
||T1||/||T2|| : 1.9224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.623359 |
|
||
| 3 2 | 1 1 | 3 | | 0.623354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.184199 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.250582 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.250584 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.184201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.177431
|
||
|
||
|
||
Printed all double excitations greater than 0.092295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9999 %
|
||
|
||
||T1||/||T2|| : 0.0010
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 2 | 1 1 | 3 | | 0.000638 |
|
||
| 3 2 | 2 1 | 4 | | 0.000765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.779513 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.625538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.000205
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2827351233 7.6936140702
|
||
2 0.4149109472 11.2903011971
|
||
3 0.6448591608 17.5475103853
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.919584584081647
|
||
@@ 5 2 -108.787408760198971
|
||
@@ 5 3 -108.557460546617605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6582 %
|
||
|
||
Double Excitation Contribution : 2.3418 %
|
||
|
||
||T1||/||T2|| : 6.4577
|
||
|
||
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 | 13 | | 0.696029 |
|
||
| 7 3 | 1 1 | 16 | | -0.696029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.036452 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.037236 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.037236 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.036452 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.042168 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.042168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.197644
|
||
|
||
Printed all double excitations greater than 0.030606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0063 %
|
||
|
||
Double Excitation Contribution : 2.9937 %
|
||
|
||
||T1||/||T2|| : 5.6924
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | -0.555121 |
|
||
| 6 2 | 1 1 | 13 | | 0.563746 |
|
||
| 7 3 | 1 1 | 16 | | 0.563746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.043719 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.055803 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.055803 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.037429 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.037429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.196984
|
||
|
||
Printed all double excitations greater than 0.034605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1065 %
|
||
|
||
Double Excitation Contribution : 5.8935 %
|
||
|
||
||T1||/||T2|| : 3.9960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.836233 |
|
||
| 6 2 | 1 1 | 13 | | 0.297463 |
|
||
| 7 3 | 1 1 | 16 | | 0.297463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.058133 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.088045 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.107075 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.107075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
Printed all single excitations greater than 0.194017
|
||
|
||
Printed all double excitations greater than 0.048553
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1635563583 4.4505949049
|
||
2 0.2115100623 5.7554815692
|
||
3 0.4748534538 12.9214197746
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.038763349127478
|
||
@@ 5 2 -108.990809645107177
|
||
@@ 5 3 -108.727466253603382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4929 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1784 % / 0.3287 %
|
||
|
||
||T1||/||T2|| : 14.0073
|
||
|
||
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 | 13 | | 0.698247 |
|
||
| 7 3 | 1 1 | 16 | | 0.698247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.015168 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.015168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199492
|
||
|
||
|
||
Printed all double excitations greater than 0.014242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4652 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1338 % / 0.4010 %
|
||
|
||
||T1||/||T2|| : 13.6380
|
||
|
||
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 | 13 | | -0.700632 |
|
||
| 7 3 | 1 1 | 16 | | 0.700632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.015481 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.015659 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.015659 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.015481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.199465
|
||
|
||
|
||
Printed all double excitations greater than 0.014626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4517 % / 0.9092 %
|
||
|
||
||T1||/||T2|| : 8.5135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.977075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.046209 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.046209 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.037442 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.037442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198634
|
||
|
||
|
||
Printed all double excitations greater than 0.023332
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2478594985 6.7446000451
|
||
2 0.5598412407 15.2340550963
|
||
3 0.8051830128 21.9101443194
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.954460208847763
|
||
@@ 6 2 -108.642478466733280
|
||
@@ 6 3 -108.397136694641858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5531 %
|
||
|
||
Double Excitation Contribution : 5.4469 %
|
||
|
||
||T1||/||T2|| : 4.1664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.966779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080207 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.127993 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.105979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.194477
|
||
|
||
Printed all double excitations greater than 0.046677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7789 %
|
||
|
||
Double Excitation Contribution : 2.2211 %
|
||
|
||
||T1||/||T2|| : 6.6349
|
||
|
||
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 | 7 | | 0.974042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.032986 |
|
||
| 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.038347 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.041209 |
|
||
| 1 1 5 2 | 1 5 1 1 | 19 9 | 203 | 0.032367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.197766
|
||
|
||
Printed all double excitations greater than 0.029807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.0477 %
|
||
|
||
Double Excitation Contribution : 15.9523 %
|
||
|
||
||T1||/||T2|| : 2.2954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.891691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.278543 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.185157 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.097679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.183355
|
||
|
||
Printed all double excitations greater than 0.079881
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2077026200 5.6518757930
|
||
2 0.5062016692 13.7744481078
|
||
3 0.7789196284 21.1954812761
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.994617087443174
|
||
@@ 6 2 -108.696118038217833
|
||
@@ 6 3 -108.423400079031367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5438 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4617 % / 0.9945 %
|
||
|
||
||T1||/||T2|| : 8.2264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.985552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.029069 |
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.024606 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.040580 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024544 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052032 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.040593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198538
|
||
|
||
|
||
Printed all double excitations greater than 0.024134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4107 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1312 % / 0.4581 %
|
||
|
||
||T1||/||T2|| : 12.9887
|
||
|
||
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 | 7 | | 0.972870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018107 |
|
||
| 1 1 5 2 | 1 5 1 1 | 19 9 | (-) 203 | 0.015991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.199410
|
||
|
||
|
||
Printed all double excitations greater than 0.015353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4065 % / 2.1911 %
|
||
|
||
||T1||/||T2|| : 6.1235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.960489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.038359 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.039000 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.090751 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.039997 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.047668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.197385
|
||
|
||
|
||
Printed all double excitations greater than 0.032234
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2478594985 6.7446000451
|
||
2 0.5598412407 15.2340550963
|
||
3 0.8051830128 21.9101443194
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.954460208847763
|
||
@@ 7 2 -108.642478466733280
|
||
@@ 7 3 -108.397136694641858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5531 %
|
||
|
||
Double Excitation Contribution : 5.4469 %
|
||
|
||
||T1||/||T2|| : 4.1664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.966779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080207 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.105979 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.127993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.194477
|
||
|
||
Printed all double excitations greater than 0.046677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7789 %
|
||
|
||
Double Excitation Contribution : 2.2211 %
|
||
|
||
||T1||/||T2|| : 6.6349
|
||
|
||
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 | 8 | | 0.974042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.032986 |
|
||
| 5 1 1 3 | 4 3 1 1 | 4 8 | 165 | 0.032367 |
|
||
| 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.038347 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.041209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.197766
|
||
|
||
Printed all double excitations greater than 0.029807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.0477 %
|
||
|
||
Double Excitation Contribution : 15.9523 %
|
||
|
||
||T1||/||T2|| : 2.2954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.891691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.185157 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.278543 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.097679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.183355
|
||
|
||
Printed all double excitations greater than 0.079881
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2077026200 5.6518757930
|
||
2 0.5062016692 13.7744481078
|
||
3 0.7789196284 21.1954812761
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.994617087443174
|
||
@@ 7 2 -108.696118038217833
|
||
@@ 7 3 -108.423400079031367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5438 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4617 % / 0.9945 %
|
||
|
||
||T1||/||T2|| : 8.2264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.985552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.029069 |
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.024606 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.040593 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052032 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024544 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.040580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198538
|
||
|
||
|
||
Printed all double excitations greater than 0.024134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4107 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1312 % / 0.4581 %
|
||
|
||
||T1||/||T2|| : 12.9887
|
||
|
||
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 | 8 | | 0.972870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 3 1 1 | 4 8 | (-) 165 | 0.015991 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.199410
|
||
|
||
|
||
Printed all double excitations greater than 0.015353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4065 % / 2.1911 %
|
||
|
||
||T1||/||T2|| : 6.1235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.960489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.038359 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.039997 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.090751 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.039000 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.047668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.197385
|
||
|
||
|
||
Printed all double excitations greater than 0.032234
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2550572741 6.9404614824
|
||
2 0.2827348217 7.6936058629
|
||
3 1.1386999003 30.9856004857
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.947262433249463
|
||
@@ 8 2 -108.919584885692885
|
||
@@ 8 3 -108.063619807140284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1678 %
|
||
|
||
Double Excitation Contribution : 1.8322 %
|
||
|
||
||T1||/||T2|| : 7.3199
|
||
|
||
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 | 6 | | -0.697240 |
|
||
| 7 2 | 1 1 | 3 | | 0.697240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.032688 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.031391 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.031385 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.032692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.198159
|
||
|
||
Printed all double excitations greater than 0.027071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6582 %
|
||
|
||
Double Excitation Contribution : 2.3418 %
|
||
|
||
||T1||/||T2|| : 6.4577
|
||
|
||
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 | 6 | | 0.696010 |
|
||
| 7 2 | 1 1 | 3 | | 0.696047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.035045 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.035039 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.042168 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.042162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.197644
|
||
|
||
Printed all double excitations greater than 0.030606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9015 %
|
||
|
||
Double Excitation Contribution : 9.0985 %
|
||
|
||
||T1||/||T2|| : 3.1608
|
||
|
||
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 | 7 | | 0.670943 |
|
||
| 7 2 | 2 1 | 4 | | 0.671010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.101241 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.118589 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.118601 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.101229 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.067200 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.067199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.190685
|
||
|
||
Printed all double excitations greater than 0.060327
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2115034423 5.7553014294
|
||
2 0.2501481539 6.8068775251
|
||
3 1.1305229502 30.7630943566
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.990816265125957
|
||
@@ 8 2 -108.952171553501586
|
||
@@ 8 3 -108.071796757178404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4650 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1338 % / 0.4012 %
|
||
|
||
||T1||/||T2|| : 13.6349
|
||
|
||
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 | 6 | | 0.700630 |
|
||
| 7 2 | 1 1 | 3 | | 0.700633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.016781 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.016780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199464
|
||
|
||
|
||
Printed all double excitations greater than 0.014629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1615 % / 0.5627 %
|
||
|
||
||T1||/||T2|| : 11.7089
|
||
|
||
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 | 6 | | -0.701090 |
|
||
| 7 2 | 1 1 | 3 | | 0.701090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.018850 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.018849 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.020898 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.020898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199275
|
||
|
||
|
||
Printed all double excitations greater than 0.017019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4214 % / 1.8925 %
|
||
|
||
||T1||/||T2|| : 6.4974
|
||
|
||
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 | 7 | | 0.694210 |
|
||
| 7 2 | 2 1 | 4 | | 0.694257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.045064 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.053885 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.053883 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.045066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.197673
|
||
|
||
|
||
Printed all double excitations greater than 0.030423
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2023197073971943
|
||
Iter. 1: Coupled cluster CCSD energy : -109.0776607648102896
|
||
Iter. 2: Coupled cluster CCSD energy : -109.1202490332279211
|
||
Iter. 3: Coupled cluster CCSD energy : -109.1259379890470740
|
||
Iter. 4: Coupled cluster CCSD energy : -109.1311218918893928
|
||
Iter. 5: Coupled cluster CCSD energy : -109.1321259922643492
|
||
Iter. 6: Coupled cluster CCSD energy : -109.1323267393376568
|
||
Iter. 7: Coupled cluster CCSD energy : -109.1323912542299155
|
||
Iter. 8: Coupled cluster CCSD energy : -109.1323974369367136
|
||
Iter. 9: Coupled cluster CCSD energy : -109.1323948924306961
|
||
Iter. 10: Coupled cluster CCSD energy : -109.1323954453687861
|
||
Iter. 11: Coupled cluster CCSD energy : -109.1323944957387226
|
||
Iter. 12: Coupled cluster CCSD energy : -109.1323947574199025
|
||
Iter. 13: Coupled cluster CCSD energy : -109.1323946796094759
|
||
Iter. 14: Coupled cluster CCSD energy : -109.1323946807423511
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.132394680742
|
||
Final 2-norm of the CC vector function: 9.10688701D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7384464536
|
||
|
||
Total RSTAR energy: -109.2023197074
|
||
|
||
Total CCSD energy: -109.1323946807
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
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 0.3695276053 10.0553576451
|
||
2 0.4361939799 11.8694419781
|
||
3 0.5139587102 13.9855279308
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.762867075402227
|
||
@@ 1 2 -108.696200700805363
|
||
@@ 1 3 -108.618435970561492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5485 %
|
||
|
||
Double Excitation Contribution : 99.4515 %
|
||
|
||
||T1||/||T2|| : 0.0743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.045206 |
|
||
| 3 3 | 1 1 | 13 | | -0.045206 |
|
||
| 5 5 | 1 1 | 15 | | 0.029525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.391130 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.391130 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.775423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
Printed all single excitations greater than 0.014812
|
||
|
||
Printed all double excitations greater than 0.199451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.284782 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.569565 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284782 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284779 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.569564 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1018 %
|
||
|
||
Double Excitation Contribution : 99.8982 %
|
||
|
||
||T1||/||T2|| : 0.0319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.021410 |
|
||
| 2 2 | 2 1 | 12 | | 0.006680 |
|
||
| 3 3 | 1 1 | 13 | | 0.021410 |
|
||
| 3 3 | 2 1 | 14 | | -0.006680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.692980 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.692980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.006382
|
||
|
||
Printed all double excitations greater than 0.199898
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
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 0.3682812394 10.0214423035
|
||
2 0.5637956148 15.3416590915
|
||
3 0.5690839499 15.4855620091
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.764113441310300
|
||
@@ 1 2 -108.568599065896152
|
||
@@ 1 3 -108.563310730817875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0461 % / 99.8421 %
|
||
|
||
||T1||/||T2|| : 0.0335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.023047 |
|
||
| 3 3 | 1 1 | 13 | | 0.023047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.006687
|
||
|
||
|
||
Printed all double excitations greater than 0.199888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.2374 %
|
||
|
||
Double Excitation Contribution (+/-): 8.7154 % / 86.0472 %
|
||
|
||
||T1||/||T2|| : 0.2351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.155231 |
|
||
| 3 3 | 1 1 | 13 | | -0.155231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.888118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9148
|
||
|
||
|
||
Printed all single excitations greater than 0.045771
|
||
|
||
|
||
Printed all double excitations greater than 0.194692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.7607 %
|
||
|
||
Double Excitation Contribution (+/-): 81.6893 % / 12.5500 %
|
||
|
||
||T1||/||T2|| : 0.2472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.122313 |
|
||
| 3 3 | 1 1 | 13 | | 0.122313 |
|
||
| 5 5 | 1 1 | 15 | | 0.155686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.227788 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.227788 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.853806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9418
|
||
|
||
|
||
Printed all single excitations greater than 0.048003
|
||
|
||
|
||
Printed all double excitations greater than 0.194154
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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 0.4179074171 11.3718392903
|
||
2 0.5410421760 14.7225065255
|
||
3 0.5727156477 15.5843855316
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.714487263663386
|
||
@@ 2 2 -108.591352504719993
|
||
@@ 2 3 -108.559679033078268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.8926 %
|
||
|
||
Double Excitation Contribution : 55.1074 %
|
||
|
||
||T1||/||T2|| : 0.9026
|
||
|
||
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 | 11 | | 0.662788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.564399 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.186936 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.391222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.134004
|
||
|
||
Printed all double excitations greater than 0.148469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.7328 %
|
||
|
||
Double Excitation Contribution : 62.2672 %
|
||
|
||
||T1||/||T2|| : 0.7784
|
||
|
||
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 | 11 | | 0.610149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.470614 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.546053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
Printed all single excitations greater than 0.122854
|
||
|
||
Printed all double excitations greater than 0.157819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.6204 %
|
||
|
||
Double Excitation Contribution : 81.3796 %
|
||
|
||
||T1||/||T2|| : 0.4783
|
||
|
||
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 | 11 | | -0.425989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.494180 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.204978 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.678751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.086303
|
||
|
||
Printed all double excitations greater than 0.180421
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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 0.3794600236 10.3256324950
|
||
2 0.4287923414 11.6680331479
|
||
3 0.4776696975 12.9980536652
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.752934657123689
|
||
@@ 2 2 -108.703602339349871
|
||
@@ 2 3 -108.654724983202641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5742 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1096 % / 5.3163 %
|
||
|
||
||T1||/||T2|| : 4.1750
|
||
|
||
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 | 11 | | 0.965224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.048076 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.046879 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.146011 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.121836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.194498
|
||
|
||
|
||
Printed all double excitations greater than 0.046587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6330 %
|
||
|
||
Double Excitation Contribution (+/-): 12.5478 % / 85.8192 %
|
||
|
||
||T1||/||T2|| : 0.1288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.096737 |
|
||
| 6 5 | 1 1 | 11 | | -0.069606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.619323 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.346357 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.655503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.025558
|
||
|
||
|
||
Printed all double excitations greater than 0.198360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2044 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1123 % / 99.6833 %
|
||
|
||
||T1||/||T2|| : 0.0453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | -0.031972 |
|
||
| 4 3 | 1 1 | 10 | | -0.031972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.492494 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.492493 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.492496 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.492492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.009043
|
||
|
||
|
||
Printed all double excitations greater than 0.199795
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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 0.4179074182 11.3718393201
|
||
2 0.5410421912 14.7225069392
|
||
3 0.5727156383 15.5843852765
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.714487262568710
|
||
@@ 3 2 -108.591352489516566
|
||
@@ 3 3 -108.559679042453553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.8926 %
|
||
|
||
Double Excitation Contribution : 55.1074 %
|
||
|
||
||T1||/||T2|| : 0.9026
|
||
|
||
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 | 11 | | 0.662788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.186934 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.564401 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.391220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.134004
|
||
|
||
Printed all double excitations greater than 0.148469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.7328 %
|
||
|
||
Double Excitation Contribution : 62.2672 %
|
||
|
||
||T1||/||T2|| : 0.7784
|
||
|
||
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 | 11 | | 0.610149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.545983 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.470684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
Printed all single excitations greater than 0.122854
|
||
|
||
Printed all double excitations greater than 0.157819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.6203 %
|
||
|
||
Double Excitation Contribution : 81.3797 %
|
||
|
||
||T1||/||T2|| : 0.4783
|
||
|
||
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 | 11 | | 0.425987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.204866 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.494067 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.678864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.086302
|
||
|
||
Printed all double excitations greater than 0.180421
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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 0.3794600306 10.3256326844
|
||
2 0.4287924287 11.6680355247
|
||
3 0.4916074354 13.3773188038
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.752934650162317
|
||
@@ 3 2 -108.703602252005737
|
||
@@ 3 3 -108.640787245391394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5742 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1096 % / 5.3163 %
|
||
|
||
||T1||/||T2|| : 4.1750
|
||
|
||
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 | 11 | | 0.965224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.046878 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.146010 |
|
||
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.048076 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.121837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.194498
|
||
|
||
|
||
Printed all double excitations greater than 0.046587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6330 %
|
||
|
||
Double Excitation Contribution (+/-): 12.5477 % / 85.8193 %
|
||
|
||
||T1||/||T2|| : 0.1288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.096737 |
|
||
| 7 5 | 1 1 | 11 | | -0.069602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.619381 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.346357 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.655445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.025558
|
||
|
||
|
||
Printed all double excitations greater than 0.198360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.1226 %
|
||
|
||
Double Excitation Contribution (+/-): 36.1544 % / 43.7230 %
|
||
|
||
||T1||/||T2|| : 0.5019
|
||
|
||
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 | 11 | | 0.444312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.498840 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.591451 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.400633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.089716
|
||
|
||
|
||
Printed all double excitations greater than 0.178748
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
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 0.4361939372 11.8694408143
|
||
2 0.5139587885 13.9855300614
|
||
3 0.5252482238 14.2927312227
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.696200743576313
|
||
@@ 4 2 -108.618435892263506
|
||
@@ 4 3 -108.607146456968707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.494798 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494809 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494799 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0515 %
|
||
|
||
Double Excitation Contribution : 99.9485 %
|
||
|
||
||T1||/||T2|| : 0.0227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.015232 |
|
||
| 2 3 | 2 1 | 6 | | 0.004755 |
|
||
| 3 2 | 1 1 | 3 | | -0.015232 |
|
||
| 3 2 | 2 1 | 4 | | 0.004755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.468369 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.518840 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.518844 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.468373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.004540
|
||
|
||
Printed all double excitations greater than 0.199948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1510 %
|
||
|
||
Double Excitation Contribution : 97.8490 %
|
||
|
||
||T1||/||T2|| : 0.1483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.099054 |
|
||
| 2 3 | 2 1 | 6 | | 0.030309 |
|
||
| 3 2 | 1 1 | 3 | | -0.099054 |
|
||
| 3 2 | 2 1 | 4 | | 0.030309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.230520 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.482968 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.441080 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.441080 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.482968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.029332
|
||
|
||
Printed all double excitations greater than 0.197837
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
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 0.3682812180 10.0214417205
|
||
2 0.4279215817 11.6443385704
|
||
3 0.5397981440 14.6886546923
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.764113462736546
|
||
@@ 4 2 -108.704473099076353
|
||
@@ 4 3 -108.592596536740061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0461 % / 99.8421 %
|
||
|
||
||T1||/||T2|| : 0.0335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.023047 |
|
||
| 3 2 | 1 1 | 3 | | 0.023050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489728 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.495229 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.495229 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.006687
|
||
|
||
|
||
Printed all double excitations greater than 0.199888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3952 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1112 % / 99.4935 %
|
||
|
||
||T1||/||T2|| : 0.0630
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.043257 |
|
||
| 3 2 | 1 1 | 3 | | 0.043254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.483104 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.499493 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.499494 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.483100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.012573
|
||
|
||
|
||
Printed all double excitations greater than 0.199604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.2545 %
|
||
|
||
Double Excitation Contribution (+/-): 5.0970 % / 90.6485 %
|
||
|
||
||T1||/||T2|| : 0.2108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.138647 |
|
||
| 2 3 | 2 1 | 6 | | -0.045272 |
|
||
| 3 2 | 1 1 | 3 | | -0.138647 |
|
||
| 3 2 | 2 1 | 4 | | 0.045272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.525333 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.376175 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.374080 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.374083 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.376177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9388
|
||
|
||
|
||
Printed all single excitations greater than 0.041253
|
||
|
||
|
||
Printed all double excitations greater than 0.195699
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
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 0.2389369519 6.5018051993
|
||
2 0.3985761820 10.8458096247
|
||
3 0.6803384038 18.5129496981
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.893457728871539
|
||
@@ 5 2 -108.733818498766738
|
||
@@ 5 3 -108.452056276961130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0978 %
|
||
|
||
Double Excitation Contribution : 3.9022 %
|
||
|
||
||T1||/||T2|| : 4.9625
|
||
|
||
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 | 13 | | 0.689832 |
|
||
| 7 3 | 1 1 | 16 | | -0.689832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040300 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.066489 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.066489 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040300 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.047923 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.059578 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.047923 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.059578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.196059
|
||
|
||
Printed all double excitations greater than 0.039508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3063 %
|
||
|
||
Double Excitation Contribution : 3.6937 %
|
||
|
||
||T1||/||T2|| : 5.1062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | -0.599056 |
|
||
| 6 2 | 1 1 | 13 | | 0.535041 |
|
||
| 7 3 | 1 1 | 16 | | 0.535041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.050124 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.047806 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.047806 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.053417 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.053417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.196272
|
||
|
||
Printed all double excitations greater than 0.038438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3184 %
|
||
|
||
Double Excitation Contribution : 7.6816 %
|
||
|
||
||T1||/||T2|| : 3.4667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.216270 |
|
||
| 5 1 | 1 2 | 7 | | 0.766871 |
|
||
| 6 2 | 1 1 | 13 | | 0.342694 |
|
||
| 7 3 | 1 1 | 16 | | 0.342694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.083044 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.096383 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.096383 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.071792 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.083641 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.071792 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.083641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.192165
|
||
|
||
Printed all double excitations greater than 0.055431
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
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 0.0991563665 2.6981819845
|
||
2 0.1645748482 4.4783094245
|
||
3 0.4507614251 12.2658423259
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.033238314285455
|
||
@@ 5 2 -108.967819832586031
|
||
@@ 5 3 -108.681633255625073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1417 % / 0.3547 %
|
||
|
||
||T1||/||T2|| : 14.1577
|
||
|
||
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 | 13 | | 0.697904 |
|
||
| 7 3 | 1 1 | 16 | | 0.697904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014476 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.199503
|
||
|
||
|
||
Printed all double excitations greater than 0.014091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4332 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0763 % / 0.4904 %
|
||
|
||
||T1||/||T2|| : 13.2454
|
||
|
||
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 | 13 | | -0.700359 |
|
||
| 7 3 | 1 1 | 16 | | 0.700359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.019430 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.019430 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.015144 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199432
|
||
|
||
|
||
Printed all double excitations greater than 0.015057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6906 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1916 % / 1.1178 %
|
||
|
||
||T1||/||T2|| : 8.6816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.972781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.040595 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.040595 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.028774 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.028774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198686
|
||
|
||
|
||
Printed all double excitations greater than 0.022886
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
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 0.2305807211 6.2744205939
|
||
2 0.5129009834 13.9567457207
|
||
3 0.6749903364 18.3674213808
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.901813959618309
|
||
@@ 6 2 -108.619493697352141
|
||
@@ 6 3 -108.457404344378020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3642 %
|
||
|
||
Double Excitation Contribution : 5.6358 %
|
||
|
||
||T1||/||T2|| : 4.0919
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.965885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.069937 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.140664 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.082014 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.194282
|
||
|
||
Printed all double excitations greater than 0.047480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6640 %
|
||
|
||
Double Excitation Contribution : 4.3360 %
|
||
|
||
||T1||/||T2|| : 4.6971
|
||
|
||
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 | 7 | | 0.958620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.042968 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.093947 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.057230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.195616
|
||
|
||
Printed all double excitations greater than 0.041646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.2651 %
|
||
|
||
Double Excitation Contribution : 52.7349 %
|
||
|
||
||T1||/||T2|| : 0.9467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.654557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.539087 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.187992 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.389456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.137499
|
||
|
||
Printed all double excitations greater than 0.145238
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
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 0.1841247437 5.0102891434
|
||
2 0.4590216103 12.4906133979
|
||
3 0.6674021827 18.1609372165
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.948269937042767
|
||
@@ 6 2 -108.673373070464777
|
||
@@ 6 3 -108.464992498024102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8182 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1887 % / 0.9931 %
|
||
|
||
||T1||/||T2|| : 9.1441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.986860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.021786 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.032644 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024947 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.049210 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.022543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198815
|
||
|
||
|
||
Printed all double excitations greater than 0.021742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0939 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0991 % / 0.8069 %
|
||
|
||
||T1||/||T2|| : 10.4579
|
||
|
||
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 | 7 | | 0.970796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.019292 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.034425 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.020061 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.199092
|
||
|
||
|
||
Printed all double excitations greater than 0.019037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.4761 %
|
||
|
||
Double Excitation Contribution (+/-): 5.1649 % / 44.3589 %
|
||
|
||
||T1||/||T2|| : 1.0096
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.693312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.363736 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.217884 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.515599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.142093
|
||
|
||
|
||
Printed all double excitations greater than 0.140746
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
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 0.2305807211 6.2744205939
|
||
2 0.5129009834 13.9567457207
|
||
3 0.6749903364 18.3674213808
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.901813959618309
|
||
@@ 7 2 -108.619493697352141
|
||
@@ 7 3 -108.457404344378020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3642 %
|
||
|
||
Double Excitation Contribution : 5.6358 %
|
||
|
||
||T1||/||T2|| : 4.0919
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.965885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.069937 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.082014 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.140664 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.194282
|
||
|
||
Printed all double excitations greater than 0.047480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6640 %
|
||
|
||
Double Excitation Contribution : 4.3360 %
|
||
|
||
||T1||/||T2|| : 4.6971
|
||
|
||
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 | 8 | | 0.958620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.042968 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.093947 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.057230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.195616
|
||
|
||
Printed all double excitations greater than 0.041646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.2651 %
|
||
|
||
Double Excitation Contribution : 52.7349 %
|
||
|
||
||T1||/||T2|| : 0.9467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.654557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.187992 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.539087 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.389456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.137499
|
||
|
||
Printed all double excitations greater than 0.145238
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
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 0.1841247437 5.0102891434
|
||
2 0.4590216103 12.4906133979
|
||
3 0.6674021827 18.1609372165
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.948269937042767
|
||
@@ 7 2 -108.673373070464777
|
||
@@ 7 3 -108.464992498024102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8182 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1887 % / 0.9931 %
|
||
|
||
||T1||/||T2|| : 9.1441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.986860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.021786 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.022543 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.049210 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024947 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.032644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198815
|
||
|
||
|
||
Printed all double excitations greater than 0.021742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0939 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0991 % / 0.8069 %
|
||
|
||
||T1||/||T2|| : 10.4579
|
||
|
||
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 | 8 | | 0.970796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.019292 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.034425 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.020061 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.028269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.199092
|
||
|
||
|
||
Printed all double excitations greater than 0.019037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.4761 %
|
||
|
||
Double Excitation Contribution (+/-): 5.1649 % / 44.3589 %
|
||
|
||
||T1||/||T2|| : 1.0096
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.693312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.217884 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.363736 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.515599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.142093
|
||
|
||
|
||
Printed all double excitations greater than 0.140746
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
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 0.2178156097 5.9270642426
|
||
2 0.2389370252 6.5018071958
|
||
3 0.9707223703 26.4146993792
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.914579071038446
|
||
@@ 8 2 -108.893457655501834
|
||
@@ 8 3 -108.161672310452531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5223 %
|
||
|
||
Double Excitation Contribution : 2.4777 %
|
||
|
||
||T1||/||T2|| : 6.2738
|
||
|
||
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 | 6 | | -0.694567 |
|
||
| 7 2 | 1 1 | 3 | | 0.694567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.034185 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.032082 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.032082 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.034186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.197507
|
||
|
||
Printed all double excitations greater than 0.031481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0977 %
|
||
|
||
Double Excitation Contribution : 3.9023 %
|
||
|
||
||T1||/||T2|| : 4.9624
|
||
|
||
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 | 6 | | 0.689833 |
|
||
| 7 2 | 1 1 | 3 | | 0.689832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.039899 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.039899 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.047946 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.059575 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.047945 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.059575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.196059
|
||
|
||
Printed all double excitations greater than 0.039509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5816 %
|
||
|
||
Double Excitation Contribution : 99.4184 %
|
||
|
||
||T1||/||T2|| : 0.0765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.023321 |
|
||
| 7 2 | 1 1 | 3 | | 0.023305 |
|
||
| 8 1 | 1 2 | 2 | | 0.066731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.651306 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.651794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9244
|
||
|
||
Printed all single excitations greater than 0.015253
|
||
|
||
Printed all double excitations greater than 0.199418
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
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 0.1645745135 4.4783003172
|
||
2 0.2016528902 5.4872542717
|
||
3 0.7400618471 20.1381072618
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.967820167273402
|
||
@@ 8 2 -108.930741790565392
|
||
@@ 8 3 -108.392332833596740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4332 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0763 % / 0.4904 %
|
||
|
||
||T1||/||T2|| : 13.2453
|
||
|
||
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 | 6 | | 0.700359 |
|
||
| 7 2 | 1 1 | 3 | | 0.700359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.015407 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.015407 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015141 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199432
|
||
|
||
|
||
Printed all double excitations greater than 0.015057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0308 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0936 % / 0.8756 %
|
||
|
||
||T1||/||T2|| : 10.1083
|
||
|
||
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 | 6 | | -0.699866 |
|
||
| 7 2 | 1 1 | 3 | | 0.699865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.023707 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.029685 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.023707 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.029685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.199028
|
||
|
||
|
||
Printed all double excitations greater than 0.019690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4427 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3585 % / 98.1989 %
|
||
|
||
||T1||/||T2|| : 0.1210
|
||
|
||
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 | 9 | | 0.047458 |
|
||
| 8 1 | 1 2 | 2 | | -0.109182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.689737 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.689732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.024022
|
||
|
||
|
||
Printed all double excitations greater than 0.198552
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.1323946807423511
|
||
Iter. 1: Coupled cluster CC3 energy : -109.1688747814066289
|
||
Iter. 2: Coupled cluster CC3 energy : -109.1597599611323375
|
||
Iter. 3: Coupled cluster CC3 energy : -109.1610578800175659
|
||
Iter. 4: Coupled cluster CC3 energy : -109.1614262851167894
|
||
Iter. 5: Coupled cluster CC3 energy : -109.1616015773156505
|
||
Iter. 6: Coupled cluster CC3 energy : -109.1616838162491376
|
||
Iter. 7: Coupled cluster CC3 energy : -109.1617155794134248
|
||
Iter. 8: Coupled cluster CC3 energy : -109.1617181007126192
|
||
Iter. 9: Coupled cluster CC3 energy : -109.1617184094898931
|
||
Iter. 10: Coupled cluster CC3 energy : -109.1617183506486697
|
||
Iter. 11: Coupled cluster CC3 energy : -109.1617184886915481
|
||
Iter. 12: Coupled cluster CC3 energy : -109.1617185102639951
|
||
Iter. 13: Coupled cluster CC3 energy : -109.1617185411976294
|
||
Iter. 14: Coupled cluster CC3 energy : -109.1617185503120737
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.161718550312
|
||
Final 2-norm of the CC vector function: 4.94371476D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7384464536
|
||
|
||
Total RSTAR energy: -109.1323946807
|
||
|
||
Total CC3 energy: -109.1617185503
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
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= 0.513959
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3086388767 8.3984910556
|
||
2 0.3847828170 10.4704730706
|
||
3 0.4457398105 12.1291972425
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.853079673626709
|
||
@@ 1 2 -108.776935733317188
|
||
@@ 1 3 -108.715978739762718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3998 %
|
||
|
||
Double Excitation Contribution : 99.6002 %
|
||
|
||
||T1||/||T2|| : 0.0634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.040173 |
|
||
| 3 3 | 1 1 | 13 | | -0.040173 |
|
||
| 5 5 | 1 1 | 15 | | 0.016517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.389592 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.389592 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.775697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.012646
|
||
|
||
Printed all double excitations greater than 0.199600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.284735 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.569475 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284735 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284737 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.569477 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0746 %
|
||
|
||
Double Excitation Contribution : 99.9254 %
|
||
|
||
||T1||/||T2|| : 0.0273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 8 | | -0.010510 |
|
||
| 2 2 | 1 1 | 11 | | 0.016433 |
|
||
| 2 2 | 2 1 | 12 | | -0.006359 |
|
||
| 3 3 | 1 1 | 13 | | -0.016433 |
|
||
| 3 3 | 2 1 | 14 | | 0.006359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.203738 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.203738 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.631346 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.631346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9386
|
||
|
||
Printed all single excitations greater than 0.005462
|
||
|
||
Printed all double excitations greater than 0.199925
|
||
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= 0.445740
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310381 8.445908
|
||
2 0.386327 10.512506
|
||
3 0.448085 12.193014
|
||
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= 0.448085
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310321 8.444273
|
||
2 0.386276 10.511092
|
||
3 0.448008 12.190926
|
||
|
||
Converged root to diff. 0.000077 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.713710234304969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4039 %
|
||
|
||
Double Excitation Contribution : 99.5961 %
|
||
|
||
||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 2 | 1 1 | 11 | | -0.040342 |
|
||
| 3 3 | 1 1 | 13 | | -0.040342 |
|
||
| 5 5 | 1 1 | 15 | | 0.016882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.389646 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.389646 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.775625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.012710
|
||
|
||
Printed all double excitations greater than 0.199596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.284740 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.569472 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284740 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284738 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.569465 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0696 %
|
||
|
||
Double Excitation Contribution : 99.9304 %
|
||
|
||
||T1||/||T2|| : 0.0264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 8 | | -0.010043 |
|
||
| 2 2 | 1 1 | 11 | | 0.015902 |
|
||
| 2 2 | 2 1 | 12 | | -0.006099 |
|
||
| 3 3 | 1 1 | 13 | | -0.015902 |
|
||
| 3 3 | 2 1 | 14 | | 0.006099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.636093 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.636093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9000
|
||
|
||
Printed all single excitations greater than 0.005275
|
||
|
||
Printed all double excitations greater than 0.199930
|
||
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= 0.386276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311839 8.485564
|
||
2 0.387620 10.547670
|
||
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= 0.387620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311807 8.484710
|
||
2 0.387591 10.546890
|
||
|
||
Converged root to diff. 0.000029 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.774127479094545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4077 %
|
||
|
||
Double Excitation Contribution : 99.5923 %
|
||
|
||
||T1||/||T2|| : 0.0640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.040498 |
|
||
| 3 3 | 1 1 | 13 | | -0.040498 |
|
||
| 5 5 | 1 1 | 15 | | 0.017247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.389686 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.389686 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.775560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.012771
|
||
|
||
Printed all double excitations greater than 0.199592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.284741 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.569471 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284741 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284738 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.569464 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313589 8.533202
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.313589
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313550 8.532121
|
||
|
||
Converged root to diff. 0.000040 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.848168854821409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4121 %
|
||
|
||
Double Excitation Contribution : 99.5879 %
|
||
|
||
||T1||/||T2|| : 0.0643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.040668 |
|
||
| 3 3 | 1 1 | 13 | | -0.040668 |
|
||
| 5 5 | 1 1 | 15 | | 0.017680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.389739 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.389739 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.775484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.012839
|
||
|
||
Printed all double excitations greater than 0.199588
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
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= 0.569084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3097858809 8.4297026272
|
||
2 0.4903838039 13.3440220970
|
||
3 0.4908032170 13.3554349105
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.851932669441609
|
||
@@ 1 2 -108.671334746456807
|
||
@@ 1 3 -108.670915333266208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1048 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0456 % / 99.8497 %
|
||
|
||
||T1||/||T2|| : 0.0324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.022394 |
|
||
| 3 3 | 1 1 | 13 | | 0.022394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.006473
|
||
|
||
|
||
Printed all double excitations greater than 0.199895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3245 %
|
||
|
||
Double Excitation Contribution (+/-): 9.3153 % / 88.3602 %
|
||
|
||
||T1||/||T2|| : 0.1543
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.101114 |
|
||
| 2 2 | 2 1 | 12 | | -0.036925 |
|
||
| 3 3 | 1 1 | 13 | | -0.101114 |
|
||
| 3 3 | 2 1 | 14 | | 0.036925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.899605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9124
|
||
|
||
|
||
Printed all single excitations greater than 0.030493
|
||
|
||
|
||
Printed all double excitations greater than 0.197662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5120 %
|
||
|
||
Double Excitation Contribution (+/-): 83.8523 % / 13.6357 %
|
||
|
||
||T1||/||T2|| : 0.1605
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.063443 |
|
||
| 3 3 | 1 1 | 13 | | 0.063443 |
|
||
| 5 5 | 1 1 | 15 | | 0.122575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.199533 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.238566 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.199533 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.238566 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.861429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.031698
|
||
|
||
|
||
Printed all double excitations greater than 0.197472
|
||
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= 0.490803
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311787 8.484150
|
||
2 0.492981 13.414696
|
||
3 0.493601 13.431566
|
||
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= 0.493601
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311717 8.482245
|
||
2 0.492891 13.412248
|
||
3 0.493505 13.428956
|
||
|
||
Converged root to diff. 0.000096 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.668213467898099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0455 % / 99.8495 %
|
||
|
||
||T1||/||T2|| : 0.0324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.022419 |
|
||
| 3 3 | 1 1 | 13 | | 0.022419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.006481
|
||
|
||
|
||
Printed all double excitations greater than 0.199895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4048 %
|
||
|
||
Double Excitation Contribution (+/-): 9.2940 % / 88.3012 %
|
||
|
||
||T1||/||T2|| : 0.1570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.102996 |
|
||
| 2 2 | 2 1 | 12 | | -0.037159 |
|
||
| 3 3 | 1 1 | 13 | | -0.102996 |
|
||
| 3 3 | 2 1 | 14 | | 0.037159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.899352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9126
|
||
|
||
|
||
Printed all single excitations greater than 0.031015
|
||
|
||
|
||
Printed all double excitations greater than 0.197581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5826 %
|
||
|
||
Double Excitation Contribution (+/-): 83.7991 % / 13.6183 %
|
||
|
||
||T1||/||T2|| : 0.1628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.065341 |
|
||
| 3 3 | 1 1 | 13 | | 0.065341 |
|
||
| 5 5 | 1 1 | 15 | | 0.123323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.199424 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.238422 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.199424 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.238422 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.861204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.032141
|
||
|
||
|
||
Printed all double excitations greater than 0.197401
|
||
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= 0.492891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311735 8.482729
|
||
2 0.492912 13.412824
|
||
|
||
Converged root to diff. -0.000021 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.668806315355525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0455 % / 99.8495 %
|
||
|
||
||T1||/||T2|| : 0.0324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.022420 |
|
||
| 3 3 | 1 1 | 13 | | 0.022420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.006481
|
||
|
||
|
||
Printed all double excitations greater than 0.199895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4048 %
|
||
|
||
Double Excitation Contribution (+/-): 9.2940 % / 88.3012 %
|
||
|
||
||T1||/||T2|| : 0.1570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.102996 |
|
||
| 2 2 | 2 1 | 12 | | -0.037159 |
|
||
| 3 3 | 1 1 | 13 | | -0.102996 |
|
||
| 3 3 | 2 1 | 14 | | 0.037159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.899352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9126
|
||
|
||
|
||
Printed all single excitations greater than 0.031015
|
||
|
||
|
||
Printed all double excitations greater than 0.197581
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311735
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315998 8.598735
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.315998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315903 8.596146
|
||
|
||
Converged root to diff. 0.000095 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.845815995612696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1054 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0455 % / 99.8491 %
|
||
|
||
||T1||/||T2|| : 0.0325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.022464 |
|
||
| 3 3 | 1 1 | 13 | | 0.022464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.006493
|
||
|
||
|
||
Printed all double excitations greater than 0.199895
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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= 0.572716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3568039054 9.7091281577
|
||
2 0.4318250511 11.7505573763
|
||
3 0.4755017232 12.9390600825
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.804914644903249
|
||
@@ 2 2 -108.729893499234848
|
||
@@ 2 3 -108.686216827110670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.0003 %
|
||
|
||
Double Excitation Contribution : 79.9997 %
|
||
|
||
||T1||/||T2|| : 0.5000
|
||
|
||
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 | 11 | | 0.440226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.662866 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.213297 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.521870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.089443
|
||
|
||
Printed all double excitations greater than 0.178885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0252 %
|
||
|
||
Double Excitation Contribution : 99.9748 %
|
||
|
||
||T1||/||T2|| : 0.0159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | -0.011234 |
|
||
| 4 3 | 1 1 | 10 | | -0.011233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493842 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.493842 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493844 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.493841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.003177
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.6263 %
|
||
|
||
Double Excitation Contribution : 90.3737 %
|
||
|
||
||T1||/||T2|| : 0.3264
|
||
|
||
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 | 11 | | 0.306007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.327282 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.794307 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.339863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.062053
|
||
|
||
Printed all double excitations greater than 0.190130
|
||
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= 0.475502
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.360117 9.799292
|
||
2 0.435438 11.848883
|
||
3 0.478883 13.031081
|
||
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= 0.478883
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.360009 9.796343
|
||
2 0.435317 11.845582
|
||
3 0.478772 13.028040
|
||
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= 0.478772
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.360013 9.796447
|
||
2 0.435321 11.845691
|
||
3 0.478775 13.028135
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.682943382573924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.7570 %
|
||
|
||
Double Excitation Contribution : 79.2430 %
|
||
|
||
||T1||/||T2|| : 0.5118
|
||
|
||
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 | 11 | | 0.448616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.660268 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.212435 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.518383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.091120
|
||
|
||
Printed all double excitations greater than 0.178037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0255 %
|
||
|
||
Double Excitation Contribution : 99.9745 %
|
||
|
||
||T1||/||T2|| : 0.0160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | -0.011284 |
|
||
| 4 3 | 1 1 | 10 | | -0.011283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493767 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.493767 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493767 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.493767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.003191
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.6287 %
|
||
|
||
Double Excitation Contribution : 89.3713 %
|
||
|
||
||T1||/||T2|| : 0.3449
|
||
|
||
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 | 11 | | 0.321829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.315114 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.788963 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.347914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.065203
|
||
|
||
Printed all double excitations greater than 0.189073
|
||
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= 0.435321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.361393 9.834013
|
||
2 0.436851 11.887322
|
||
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= 0.436851
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.361350 9.832838
|
||
2 0.436798 11.885876
|
||
|
||
Converged root to diff. 0.000053 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.724920619310012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.0696 %
|
||
|
||
Double Excitation Contribution : 78.9304 %
|
||
|
||
||T1||/||T2|| : 0.5167
|
||
|
||
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 | 11 | | 0.452035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.659179 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.212069 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.516955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.091803
|
||
|
||
Printed all double excitations greater than 0.177686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0255 %
|
||
|
||
Double Excitation Contribution : 99.9745 %
|
||
|
||
||T1||/||T2|| : 0.0160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | -0.011302 |
|
||
| 4 3 | 1 1 | 10 | | -0.011303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493737 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.493737 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493737 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.493737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.003197
|
||
|
||
Printed all double excitations greater than 0.199974
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.361350
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363643 9.895228
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.363643
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363576 9.893404
|
||
|
||
Converged root to diff. 0.000067 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.798142623527994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.6138 %
|
||
|
||
Double Excitation Contribution : 78.3862 %
|
||
|
||
||T1||/||T2|| : 0.5251
|
||
|
||
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 | 11 | | 0.457927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.657335 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.211496 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.514353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.092981
|
||
|
||
Printed all double excitations greater than 0.177072
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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= 0.477670
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3451564017 9.3921834589
|
||
2 0.3583450649 9.7510652410
|
||
3 0.4000117166 10.8848725092
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.816562148622381
|
||
@@ 2 2 -108.803373485402162
|
||
@@ 2 3 -108.761706833700515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.5067 %
|
||
|
||
Double Excitation Contribution (+/-): 6.9655 % / 73.5278 %
|
||
|
||
||T1||/||T2|| : 0.4923
|
||
|
||
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 | 11 | | 0.430992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.503404 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.256190 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.660995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.088333
|
||
|
||
|
||
Printed all double excitations greater than 0.179436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.4925 %
|
||
|
||
Double Excitation Contribution (+/-): 11.4897 % / 25.0178 %
|
||
|
||
||T1||/||T2|| : 1.3188
|
||
|
||
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 | 11 | | 0.790147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.318891 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.333172 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.362758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.159364
|
||
|
||
|
||
Printed all double excitations greater than 0.120843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1473 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1128 % / 99.7399 %
|
||
|
||
||T1||/||T2|| : 0.0384
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | -0.027140 |
|
||
| 4 3 | 1 1 | 10 | | -0.027140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.493797 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.493797 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.493797 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.493797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.007676
|
||
|
||
|
||
Printed all double excitations greater than 0.199853
|
||
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= 0.400012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347842 9.465267
|
||
2 0.360441 9.808106
|
||
3 0.402876 10.962808
|
||
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= 0.402876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347750 9.462746
|
||
2 0.360379 9.806404
|
||
3 0.402774 10.960050
|
||
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= 0.402774
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347753 9.462836
|
||
2 0.360380 9.806434
|
||
3 0.402778 10.960149
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.758940467475156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.4811 %
|
||
|
||
Double Excitation Contribution (+/-): 6.5350 % / 71.9838 %
|
||
|
||
||T1||/||T2|| : 0.5230
|
||
|
||
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 | 11 | | 0.453154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.492512 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.247934 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.656933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
|
||
Printed all single excitations greater than 0.092695
|
||
|
||
|
||
Printed all double excitations greater than 0.177222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.5820 %
|
||
|
||
Double Excitation Contribution (+/-): 11.2692 % / 25.1488 %
|
||
|
||
||T1||/||T2|| : 1.3213
|
||
|
||
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 | 11 | | 0.790592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.333016 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.329884 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.351391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.159477
|
||
|
||
|
||
Printed all double excitations greater than 0.120695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1486 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1126 % / 99.7388 %
|
||
|
||
||T1||/||T2|| : 0.0386
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | -0.027262 |
|
||
| 4 3 | 1 1 | 10 | | -0.027262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.493777 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.493777 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.493777 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.493777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.007711
|
||
|
||
|
||
Printed all double excitations greater than 0.199851
|
||
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= 0.360380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349138 9.500529
|
||
2 0.361440 9.835282
|
||
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= 0.361440
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349105 9.499633
|
||
2 0.361429 9.834984
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.800289526741551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.7095 %
|
||
|
||
Double Excitation Contribution (+/-): 6.2777 % / 71.0128 %
|
||
|
||
||T1||/||T2|| : 0.5421
|
||
|
||
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 | 11 | | 0.466421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.485777 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.242861 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.654189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.095309
|
||
|
||
|
||
Printed all double excitations greater than 0.175830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.4314 %
|
||
|
||
Double Excitation Contribution (+/-): 11.2066 % / 25.3620 %
|
||
|
||
||T1||/||T2|| : 1.3170
|
||
|
||
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 | 11 | | 0.789585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.341118 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.328932 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.345457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.159288
|
||
|
||
|
||
Printed all double excitations greater than 0.120944
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349502 9.510437
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349502
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349490 9.510115
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.812228251891241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.0242 %
|
||
|
||
Double Excitation Contribution (+/-): 6.2282 % / 70.7476 %
|
||
|
||
||T1||/||T2|| : 0.5469
|
||
|
||
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 | 11 | | 0.469753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.484193 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.241872 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.653282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.095967
|
||
|
||
|
||
Printed all double excitations greater than 0.175472
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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= 0.572716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3568039765 9.7091300934
|
||
2 0.4318250406 11.7505570904
|
||
3 0.4755016626 12.9390584335
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.804914573765558
|
||
@@ 3 2 -108.729893509745096
|
||
@@ 3 3 -108.686216887712277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.0004 %
|
||
|
||
Double Excitation Contribution : 79.9996 %
|
||
|
||
||T1||/||T2|| : 0.5000
|
||
|
||
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 | 11 | | 0.440227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.213297 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.662866 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.521870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.089444
|
||
|
||
Printed all double excitations greater than 0.178885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0252 %
|
||
|
||
Double Excitation Contribution : 99.9748 %
|
||
|
||
||T1||/||T2|| : 0.0159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | -0.011234 |
|
||
| 4 2 | 1 1 | 5 | | 0.011233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493847 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.493838 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.493842 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.493844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.003177
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.6267 %
|
||
|
||
Double Excitation Contribution : 90.3733 %
|
||
|
||
||T1||/||T2|| : 0.3264
|
||
|
||
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 | 11 | | 0.306013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.327282 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.339864 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.794305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.062054
|
||
|
||
Printed all double excitations greater than 0.190130
|
||
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= 0.475502
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.360117 9.799292
|
||
2 0.435438 11.848883
|
||
3 0.478883 13.031081
|
||
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= 0.478883
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.360009 9.796343
|
||
2 0.435317 11.845582
|
||
3 0.478772 13.028040
|
||
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= 0.478772
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.360013 9.796447
|
||
2 0.435321 11.845691
|
||
3 0.478775 13.028135
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.682943387676559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.7570 %
|
||
|
||
Double Excitation Contribution : 79.2430 %
|
||
|
||
||T1||/||T2|| : 0.5118
|
||
|
||
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 | 11 | | 0.448616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.212435 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.660268 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.518383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.091120
|
||
|
||
Printed all double excitations greater than 0.178037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0255 %
|
||
|
||
Double Excitation Contribution : 99.9745 %
|
||
|
||
||T1||/||T2|| : 0.0160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | -0.011284 |
|
||
| 4 2 | 1 1 | 5 | | 0.011283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493767 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.493766 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.493767 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.493766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.003191
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.6287 %
|
||
|
||
Double Excitation Contribution : 89.3713 %
|
||
|
||
||T1||/||T2|| : 0.3449
|
||
|
||
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 | 11 | | 0.321830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.315114 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.347914 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.788963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.065203
|
||
|
||
Printed all double excitations greater than 0.189073
|
||
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= 0.435321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.361393 9.834013
|
||
2 0.436851 11.887322
|
||
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= 0.436851
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.361350 9.832838
|
||
2 0.436798 11.885876
|
||
|
||
Converged root to diff. 0.000053 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.724920619279843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.0696 %
|
||
|
||
Double Excitation Contribution : 78.9304 %
|
||
|
||
||T1||/||T2|| : 0.5167
|
||
|
||
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 | 11 | | 0.452035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.212069 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.659179 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.516955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.091803
|
||
|
||
Printed all double excitations greater than 0.177686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0255 %
|
||
|
||
Double Excitation Contribution : 99.9745 %
|
||
|
||
||T1||/||T2|| : 0.0160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | -0.011302 |
|
||
| 4 2 | 1 1 | 5 | | 0.011303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493737 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.493737 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.493737 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.493737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.003197
|
||
|
||
Printed all double excitations greater than 0.199974
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.361350
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363643 9.895228
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.363643
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363576 9.893404
|
||
|
||
Converged root to diff. 0.000067 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.798142623527809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.6138 %
|
||
|
||
Double Excitation Contribution : 78.3862 %
|
||
|
||
||T1||/||T2|| : 0.5251
|
||
|
||
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 | 11 | | 0.457927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.211496 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.657335 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.514353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.092981
|
||
|
||
Printed all double excitations greater than 0.177072
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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= 0.491607
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3446538480 9.3785082773
|
||
2 0.3579464466 9.7402182844
|
||
3 0.4201501916 11.4328682895
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.817064702316372
|
||
@@ 3 2 -108.803772103733664
|
||
@@ 3 3 -108.741568358710992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.1649 %
|
||
|
||
Double Excitation Contribution (+/-): 7.0441 % / 73.7910 %
|
||
|
||
||T1||/||T2|| : 0.4869
|
||
|
||
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 | 11 | | 0.427037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.505320 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.257669 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.661613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.087556
|
||
|
||
|
||
Printed all double excitations greater than 0.179817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.4434 %
|
||
|
||
Double Excitation Contribution (+/-): 11.5371 % / 25.0195 %
|
||
|
||
||T1||/||T2|| : 1.3174
|
||
|
||
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 | 11 | | 0.789862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.364836 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.316308 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.333872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.159303
|
||
|
||
|
||
Printed all double excitations greater than 0.120924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.1200 %
|
||
|
||
Double Excitation Contribution (+/-): 14.8016 % / 14.0784 %
|
||
|
||
||T1||/||T2|| : 1.5693
|
||
|
||
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 | 11 | | 0.836828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.204803 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.110094 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.379162 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.251541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.168665
|
||
|
||
|
||
Printed all double excitations greater than 0.107480
|
||
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= 0.420150
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347166 9.446861
|
||
2 0.359915 9.793790
|
||
3 0.421836 11.478730
|
||
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= 0.421836
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347109 9.445310
|
||
2 0.359878 9.792771
|
||
3 0.421802 11.477828
|
||
|
||
Converged root to diff. 0.000033 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.739916113075793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.9714 %
|
||
|
||
Double Excitation Contribution (+/-): 6.6375 % / 72.3911 %
|
||
|
||
||T1||/||T2|| : 0.5151
|
||
|
||
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 | 11 | | 0.447535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.495324 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.249923 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.658060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.091589
|
||
|
||
|
||
Printed all double excitations greater than 0.177796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.5720 %
|
||
|
||
Double Excitation Contribution (+/-): 11.3351 % / 25.0928 %
|
||
|
||
||T1||/||T2|| : 1.3210
|
||
|
||
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 | 11 | | 0.790561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.354356 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.329346 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.330867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.159464
|
||
|
||
|
||
Printed all double excitations greater than 0.120711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.5710 %
|
||
|
||
Double Excitation Contribution (+/-): 15.5232 % / 14.9058 %
|
||
|
||
||T1||/||T2|| : 1.5121
|
||
|
||
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 | 11 | | 0.827670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.217425 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.388343 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.260118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.166818
|
||
|
||
|
||
Printed all double excitations greater than 0.110325
|
||
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= 0.359878
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349154 9.500973
|
||
2 0.361453 9.835632
|
||
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= 0.361453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349105 9.499642
|
||
2 0.361437 9.835189
|
||
|
||
Converged root to diff. 0.000016 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.800281976679571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.7046 %
|
||
|
||
Double Excitation Contribution (+/-): 6.2797 % / 71.0157 %
|
||
|
||
||T1||/||T2|| : 0.5420
|
||
|
||
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 | 11 | | 0.466368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.485815 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.242903 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.654181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.095299
|
||
|
||
|
||
Printed all double excitations greater than 0.175836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.4587 %
|
||
|
||
Double Excitation Contribution (+/-): 11.1940 % / 25.3474 %
|
||
|
||
||T1||/||T2|| : 1.3178
|
||
|
||
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 | 11 | | 0.789757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.345408 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.340974 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.328743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.159322
|
||
|
||
|
||
Printed all double excitations greater than 0.120899
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349504 9.510494
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349504
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349492 9.510170
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.812226235321376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.9617 %
|
||
|
||
Double Excitation Contribution (+/-): 6.2463 % / 70.7919 %
|
||
|
||
||T1||/||T2|| : 0.5459
|
||
|
||
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 | 11 | | 0.469097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.484593 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.242236 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.653362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.095837
|
||
|
||
|
||
Printed all double excitations greater than 0.175543
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
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= 0.525248
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3845212599 10.4633557414
|
||
2 0.4453373143 12.1182447622
|
||
3 0.4650694856 12.6551844557
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.777197290363674
|
||
@@ 4 2 -108.716381236019984
|
||
@@ 4 3 -108.696649064761075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.494753 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494753 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494753 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0385 %
|
||
|
||
Double Excitation Contribution : 99.9615 %
|
||
|
||
||T1||/||T2|| : 0.0196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.011804 |
|
||
| 2 3 | 2 1 | 6 | | -0.004574 |
|
||
| 3 2 | 1 1 | 3 | | 0.011804 |
|
||
| 3 2 | 2 1 | 4 | | -0.004574 |
|
||
| 4 1 | 1 2 | 2 | | 0.007568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.293476 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.585622 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.315220 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.315220 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.585622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.003924
|
||
|
||
Printed all double excitations greater than 0.199961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9181 %
|
||
|
||
Double Excitation Contribution : 99.0819 %
|
||
|
||
||T1||/||T2|| : 0.0963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.063556 |
|
||
| 2 3 | 2 1 | 6 | | 0.022074 |
|
||
| 3 2 | 1 1 | 3 | | -0.063556 |
|
||
| 3 2 | 2 1 | 4 | | 0.022074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.433290 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.589319 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.589320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9441
|
||
|
||
Printed all single excitations greater than 0.019163
|
||
|
||
Printed all double excitations greater than 0.199080
|
||
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= 0.465069
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.385896 10.500765
|
||
2 0.447437 12.175372
|
||
3 0.466696 12.699447
|
||
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= 0.466696
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.385859 10.499770
|
||
2 0.447382 12.173880
|
||
3 0.466653 12.698273
|
||
|
||
Converged root to diff. 0.000043 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.695065579533477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.494751 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494751 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494751 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0363 %
|
||
|
||
Double Excitation Contribution : 99.9637 %
|
||
|
||
||T1||/||T2|| : 0.0191
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.011483 |
|
||
| 2 3 | 2 1 | 6 | | -0.004412 |
|
||
| 3 2 | 1 1 | 3 | | 0.011483 |
|
||
| 3 2 | 2 1 | 4 | | -0.004412 |
|
||
| 4 1 | 1 2 | 2 | | 0.007267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.281097 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.585396 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.321354 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.321354 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.585396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.003810
|
||
|
||
Printed all double excitations greater than 0.199964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9523 %
|
||
|
||
Double Excitation Contribution : 99.0477 %
|
||
|
||
||T1||/||T2|| : 0.0981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.064790 |
|
||
| 2 3 | 2 1 | 6 | | 0.022386 |
|
||
| 3 2 | 1 1 | 3 | | -0.064790 |
|
||
| 3 2 | 2 1 | 4 | | 0.022386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.428378 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.587561 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.587561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9399
|
||
|
||
Printed all single excitations greater than 0.019517
|
||
|
||
Printed all double excitations greater than 0.199045
|
||
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= 0.447382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386290 10.511489
|
||
2 0.448031 12.191549
|
||
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= 0.448031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386276 10.511096
|
||
2 0.448010 12.190967
|
||
|
||
Converged root to diff. 0.000021 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.713708758498981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.494751 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494751 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494751 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0361 %
|
||
|
||
Double Excitation Contribution : 99.9639 %
|
||
|
||
||T1||/||T2|| : 0.0190
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.011479 |
|
||
| 2 3 | 2 1 | 6 | | -0.004400 |
|
||
| 3 2 | 1 1 | 3 | | 0.011479 |
|
||
| 3 2 | 2 1 | 4 | | -0.004400 |
|
||
| 4 1 | 1 2 | 2 | | 0.007187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.277590 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.585649 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.322420 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.322420 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.585649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.003802
|
||
|
||
Printed all double excitations greater than 0.199964
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.386276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.387619 10.547646
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.387619
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.387590 10.546863
|
||
|
||
Converged root to diff. 0.000029 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.774128444078755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.494750 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494750 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494750 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
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= 0.539798
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3105469058 8.4504111682
|
||
2 0.3624746949 9.8634381903
|
||
3 0.4585704758 12.4783374041
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.851171644540727
|
||
@@ 4 2 -108.799243855375238
|
||
@@ 4 3 -108.703148074520684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1049 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0455 % / 99.8496 %
|
||
|
||
||T1||/||T2|| : 0.0324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.022409 |
|
||
| 3 2 | 1 1 | 3 | | 0.022409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.493429 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.491427 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.491427 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.493429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.006477
|
||
|
||
|
||
Printed all double excitations greater than 0.199895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2930 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1436 % / 99.5634 %
|
||
|
||
||T1||/||T2|| : 0.0542
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.037346 |
|
||
| 3 2 | 1 1 | 3 | | 0.037346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.502742 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.472833 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.472833 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.502742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.010826
|
||
|
||
|
||
Printed all double excitations greater than 0.199707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5512 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6020 % / 97.8468 %
|
||
|
||
||T1||/||T2|| : 0.0744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.048695 |
|
||
| 2 3 | 2 1 | 6 | | -0.019612 |
|
||
| 3 2 | 1 1 | 3 | | -0.048695 |
|
||
| 3 2 | 2 1 | 4 | | 0.019612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.871866 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.250272 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.250272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
|
||
Printed all single excitations greater than 0.014848
|
||
|
||
|
||
Printed all double excitations greater than 0.199448
|
||
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= 0.458570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312581 8.505754
|
||
2 0.365001 9.932178
|
||
3 0.461930 12.569750
|
||
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= 0.461930
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312498 8.503516
|
||
2 0.364900 9.929433
|
||
3 0.461796 12.566106
|
||
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= 0.461796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312502 8.503605
|
||
2 0.364904 9.929543
|
||
3 0.461801 12.566250
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.699917345518870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0455 % / 99.8495 %
|
||
|
||
||T1||/||T2|| : 0.0324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.022415 |
|
||
| 3 2 | 1 1 | 3 | | 0.022415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.493365 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.491488 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.491488 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.493365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.006479
|
||
|
||
|
||
Printed all double excitations greater than 0.199895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2963 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1412 % / 99.5625 %
|
||
|
||
||T1||/||T2|| : 0.0545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.037547 |
|
||
| 3 2 | 1 1 | 3 | | 0.037547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.501981 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.474230 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.474230 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.501981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.010887
|
||
|
||
|
||
Printed all double excitations greater than 0.199703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5939 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6808 % / 97.7252 %
|
||
|
||
||T1||/||T2|| : 0.0773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.050626 |
|
||
| 2 3 | 2 1 | 6 | | -0.020163 |
|
||
| 3 2 | 1 1 | 3 | | -0.050626 |
|
||
| 3 2 | 2 1 | 4 | | 0.020164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.867111 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.252422 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.252422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9409
|
||
|
||
|
||
Printed all single excitations greater than 0.015413
|
||
|
||
|
||
Printed all double excitations greater than 0.199405
|
||
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= 0.364904
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314797 8.566055
|
||
2 0.367714 10.005997
|
||
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= 0.367714
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314732 8.564292
|
||
2 0.367636 10.003884
|
||
|
||
Converged root to diff. 0.000078 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.794082559267153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0455 % / 99.8493 %
|
||
|
||
||T1||/||T2|| : 0.0324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.022439 |
|
||
| 3 2 | 1 1 | 3 | | 0.022439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.493259 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.491590 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.491590 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.493259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.006486
|
||
|
||
|
||
Printed all double excitations greater than 0.199895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1386 % / 99.5608 %
|
||
|
||
||T1||/||T2|| : 0.0549
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.037809 |
|
||
| 3 2 | 1 1 | 3 | | 0.037809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.501071 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.475792 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.475792 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.501071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.010965
|
||
|
||
|
||
Printed all double excitations greater than 0.199699
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.314732
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315931 8.596922
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.315931
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315904 8.596193
|
||
|
||
Converged root to diff. 0.000027 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.845814270202339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1054 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0455 % / 99.8491 %
|
||
|
||
||T1||/||T2|| : 0.0325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.022464 |
|
||
| 3 2 | 1 1 | 3 | | 0.022464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.493163 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.491685 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.491685 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.493163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.006494
|
||
|
||
|
||
Printed all double excitations greater than 0.199895
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
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= 0.680338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2094728780 5.7000469639
|
||
2 0.3120721687 8.4919156835
|
||
3 0.6150096912 16.7352650001
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.952245672345185
|
||
@@ 5 2 -108.849646381619849
|
||
@@ 5 3 -108.546708859111448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3755 %
|
||
|
||
Double Excitation Contribution : 3.6245 %
|
||
|
||
||T1||/||T2|| : 5.1565
|
||
|
||
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 | 13 | | 0.692168 |
|
||
| 7 3 | 1 1 | 16 | | -0.692168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040554 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.039855 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.039855 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040554 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.057237 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.067813 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.057237 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.067813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.196342
|
||
|
||
Printed all double excitations greater than 0.038076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9062 %
|
||
|
||
Double Excitation Contribution : 3.0938 %
|
||
|
||
||T1||/||T2|| : 5.5966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | -0.393217 |
|
||
| 6 2 | 1 1 | 13 | | 0.626517 |
|
||
| 7 3 | 1 1 | 16 | | 0.626517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.036029 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.042929 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.042929 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.062774 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.062774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.196882
|
||
|
||
Printed all double excitations greater than 0.035179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0008 %
|
||
|
||
Double Excitation Contribution : 8.9992 %
|
||
|
||
||T1||/||T2|| : 3.1799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.864794 |
|
||
| 6 2 | 1 1 | 13 | | 0.233610 |
|
||
| 7 3 | 1 1 | 16 | | 0.233610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.100671 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.104279 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.104279 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.076091 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.090915 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076091 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.090915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.190789
|
||
|
||
Printed all double excitations greater than 0.059997
|
||
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= 0.615010
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211692 5.760433
|
||
2 0.318757 8.673815
|
||
3 0.617605 16.805897
|
||
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= 0.617605
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211611 5.758238
|
||
2 0.318511 8.667113
|
||
3 0.617506 16.803196
|
||
|
||
Converged root to diff. 0.000099 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.544212438905959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3665 %
|
||
|
||
Double Excitation Contribution : 3.6335 %
|
||
|
||
||T1||/||T2|| : 5.1499
|
||
|
||
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 | 13 | | 0.692097 |
|
||
| 7 3 | 1 1 | 16 | | -0.692097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040559 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.040916 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.040916 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040559 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.056907 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.067589 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.056907 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.067589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.196333
|
||
|
||
Printed all double excitations greater than 0.038124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8689 %
|
||
|
||
Double Excitation Contribution : 3.1311 %
|
||
|
||
||T1||/||T2|| : 5.5622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | -0.404999 |
|
||
| 6 2 | 1 1 | 13 | | 0.622546 |
|
||
| 7 3 | 1 1 | 16 | | 0.622546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.037016 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.043374 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.043374 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.062638 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.062638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.196844
|
||
|
||
Printed all double excitations greater than 0.035390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0272 %
|
||
|
||
Double Excitation Contribution : 8.9728 %
|
||
|
||
||T1||/||T2|| : 3.1851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.861048 |
|
||
| 6 2 | 1 1 | 13 | | 0.239291 |
|
||
| 7 3 | 1 1 | 16 | | 0.239291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.100193 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.104148 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.104148 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.076141 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.090965 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076141 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.090965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.190816
|
||
|
||
Printed all double excitations greater than 0.059909
|
||
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= 0.318511
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219561 5.974558
|
||
2 0.340096 9.254473
|
||
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= 0.340096
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219083 5.961539
|
||
2 0.338899 9.221920
|
||
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= 0.338899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219108 5.962242
|
||
2 0.338960 9.223577
|
||
|
||
Converged root to diff. -0.000061 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.822758320419183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3415 %
|
||
|
||
Double Excitation Contribution : 3.6585 %
|
||
|
||
||T1||/||T2|| : 5.1316
|
||
|
||
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 | 13 | | 0.691874 |
|
||
| 7 3 | 1 1 | 16 | | -0.691874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040541 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.044314 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.044314 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040541 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.055680 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.066769 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.055680 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.066769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.196307
|
||
|
||
Printed all double excitations greater than 0.038255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7400 %
|
||
|
||
Double Excitation Contribution : 3.2600 %
|
||
|
||
||T1||/||T2|| : 5.4475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | -0.444797 |
|
||
| 6 2 | 1 1 | 13 | | 0.608131 |
|
||
| 7 3 | 1 1 | 16 | | 0.608131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.040228 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.044873 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.044873 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.061921 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.061921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.196713
|
||
|
||
Printed all double excitations greater than 0.036111
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.219108
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221617 6.030515
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221570 6.029226
|
||
|
||
Converged root to diff. 0.000047 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.940148569255683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0292 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 | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.691802 |
|
||
| 7 3 | 1 1 | 16 | | -0.691802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040520 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.045429 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.045429 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040520 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.055243 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.066453 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.055243 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.066453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.196300
|
||
|
||
Printed all double excitations greater than 0.038292
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
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= 0.450761
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0995056059 2.7076852730
|
||
2 0.1536769203 4.1817617238
|
||
3 0.4438403663 12.0775107358
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.062212944418789
|
||
@@ 5 2 -109.008041629962960
|
||
@@ 5 3 -108.717878183992198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4738 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1308 % / 0.3954 %
|
||
|
||
||T1||/||T2|| : 13.7493
|
||
|
||
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 | 13 | | 0.699025 |
|
||
| 7 3 | 1 1 | 16 | | 0.699025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016617 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199473
|
||
|
||
|
||
Printed all double excitations greater than 0.014508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0832 % / 0.4613 %
|
||
|
||
||T1||/||T2|| : 13.5155
|
||
|
||
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 | 13 | | -0.701481 |
|
||
| 7 3 | 1 1 | 16 | | 0.701481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.015050 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.015050 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016809 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199455
|
||
|
||
|
||
Printed all double excitations greater than 0.014758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3836 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2050 % / 1.4114 %
|
||
|
||
||T1||/||T2|| : 7.8016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.972736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.044620 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.044620 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.038991 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.038991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.198377
|
||
|
||
|
||
Printed all double excitations greater than 0.025428
|
||
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= 0.443840
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.099550 2.708895
|
||
2 0.153799 4.185073
|
||
3 0.443877 12.078512
|
||
|
||
Converged root to diff. -0.000037 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.717841404363355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4738 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1308 % / 0.3954 %
|
||
|
||
||T1||/||T2|| : 13.7492
|
||
|
||
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 | 13 | | 0.699024 |
|
||
| 7 3 | 1 1 | 16 | | 0.699024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016617 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199473
|
||
|
||
|
||
Printed all double excitations greater than 0.014508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0832 % / 0.4613 %
|
||
|
||
||T1||/||T2|| : 13.5155
|
||
|
||
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 | 13 | | -0.701481 |
|
||
| 7 3 | 1 1 | 16 | | 0.701481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.015050 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.015050 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016809 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199455
|
||
|
||
|
||
Printed all double excitations greater than 0.014758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3836 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2050 % / 1.4114 %
|
||
|
||
||T1||/||T2|| : 7.8016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.972736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.044620 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.044620 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.038991 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.038991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.198377
|
||
|
||
|
||
Printed all double excitations greater than 0.025428
|
||
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= 0.153799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101294 2.756343
|
||
2 0.158171 4.304049
|
||
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= 0.158171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101273 2.755777
|
||
2 0.158117 4.302572
|
||
|
||
Converged root to diff. 0.000054 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.003601945169791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4772 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1303 % / 0.3924 %
|
||
|
||
||T1||/||T2|| : 13.7947
|
||
|
||
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 | 13 | | 0.698897 |
|
||
| 7 3 | 1 1 | 16 | | 0.698897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016421 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.199477
|
||
|
||
|
||
Printed all double excitations greater than 0.014460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4536 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0820 % / 0.4644 %
|
||
|
||
||T1||/||T2|| : 13.4915
|
||
|
||
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 | 13 | | -0.701370 |
|
||
| 7 3 | 1 1 | 16 | | 0.701370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014984 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014984 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016681 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.014784
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.101273
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101563 2.763677
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.101563
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101562 2.763641
|
||
|
||
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 -109.060156603765890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1301 % / 0.3920 %
|
||
|
||
||T1||/||T2|| : 13.8024
|
||
|
||
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 | 13 | | 0.698881 |
|
||
| 7 3 | 1 1 | 16 | | 0.698881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016398 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.199477
|
||
|
||
|
||
Printed all double excitations greater than 0.014452
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
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= 0.674990
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2173415511 5.9141644524
|
||
2 0.4905417351 13.3483196260
|
||
3 0.6083186248 16.5531918209
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.944376999190567
|
||
@@ 6 2 -108.671176815167328
|
||
@@ 6 3 -108.553399925534904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6471 %
|
||
|
||
Double Excitation Contribution : 6.3529 %
|
||
|
||
||T1||/||T2|| : 3.8394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.963230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080406 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.149852 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.087991 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.064037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.193543
|
||
|
||
Printed all double excitations greater than 0.050410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1053 %
|
||
|
||
Double Excitation Contribution : 5.8947 %
|
||
|
||
||T1||/||T2|| : 3.9956
|
||
|
||
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 | 7 | | 0.951469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.141554 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.053035 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.194016
|
||
|
||
Printed all double excitations greater than 0.048558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.3367 %
|
||
|
||
Double Excitation Contribution : 66.6633 %
|
||
|
||
||T1||/||T2|| : 0.7072
|
||
|
||
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 | 7 | | -0.177158 |
|
||
| 6 1 | 1 1 | 1 | | 0.527442 |
|
||
| 6 1 | 1 2 | 4 | | -0.120887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.607951 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.224733 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.448436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.115476
|
||
|
||
Printed all double excitations greater than 0.163295
|
||
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= 0.608319
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218416 5.943392
|
||
2 0.492013 13.388343
|
||
3 0.611198 16.631536
|
||
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= 0.611198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218371 5.942181
|
||
2 0.491953 13.386735
|
||
3 0.611076 16.628229
|
||
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= 0.611076
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218373 5.942231
|
||
2 0.491956 13.386803
|
||
3 0.611082 16.628378
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.550636877257517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6517 %
|
||
|
||
Double Excitation Contribution : 6.3483 %
|
||
|
||
||T1||/||T2|| : 3.8409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.963237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080109 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.149964 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.088071 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.063996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.193548
|
||
|
||
Printed all double excitations greater than 0.050392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1855 %
|
||
|
||
Double Excitation Contribution : 5.8145 %
|
||
|
||
||T1||/||T2|| : 4.0247
|
||
|
||
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 | 7 | | 0.951864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.139479 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.052502 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.194098
|
||
|
||
Printed all double excitations greater than 0.048227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.7267 %
|
||
|
||
Double Excitation Contribution : 66.2733 %
|
||
|
||
||T1||/||T2|| : 0.7134
|
||
|
||
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 | 7 | | -0.174523 |
|
||
| 6 1 | 1 1 | 1 | | 0.531631 |
|
||
| 6 1 | 1 2 | 4 | | -0.122410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.605715 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.222690 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.447907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.116149
|
||
|
||
Printed all double excitations greater than 0.162817
|
||
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= 0.491956
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220076 5.988584
|
||
2 0.494291 13.450353
|
||
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= 0.494291
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220047 5.987774
|
||
2 0.494250 13.449216
|
||
|
||
Converged root to diff. 0.000042 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.667468933417894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6653 %
|
||
|
||
Double Excitation Contribution : 6.3347 %
|
||
|
||
||T1||/||T2|| : 3.8453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.963278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.079589 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.150052 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.088121 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.063894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.193562
|
||
|
||
Printed all double excitations greater than 0.050338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3142 %
|
||
|
||
Double Excitation Contribution : 5.6858 %
|
||
|
||
||T1||/||T2|| : 4.0728
|
||
|
||
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 | 7 | | 0.952512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.136123 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.051666 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.194231
|
||
|
||
Printed all double excitations greater than 0.047690
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.220047
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223191 6.073329
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.223191
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223161 6.072517
|
||
|
||
Converged root to diff. 0.000030 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.938557652707189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7091 %
|
||
|
||
Double Excitation Contribution : 6.2909 %
|
||
|
||
||T1||/||T2|| : 3.8595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.963448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078594 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.149874 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.087968 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.063604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.193607
|
||
|
||
Printed all double excitations greater than 0.050163
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
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= 0.667402
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1727534141 4.7008595256
|
||
2 0.4421361618 12.0311369723
|
||
3 0.5806444862 15.8001402043
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.988965136177711
|
||
@@ 6 2 -108.719582388495922
|
||
@@ 6 3 -108.581074064077740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7080 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2218 % / 1.0702 %
|
||
|
||
||T1||/||T2|| : 8.7407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.987745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025949 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.028842 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023717 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.053497 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023323 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.025488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198704
|
||
|
||
|
||
Printed all double excitations greater than 0.022733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0986 % / 1.0242 %
|
||
|
||
||T1||/||T2|| : 9.3844
|
||
|
||
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 | 7 | | 0.973563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.022462 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.048792 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.024629 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.035485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198874
|
||
|
||
|
||
Printed all double excitations greater than 0.021192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.0618 %
|
||
|
||
Double Excitation Contribution (+/-): 13.8832 % / 72.0549 %
|
||
|
||
||T1||/||T2|| : 0.4045
|
||
|
||
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 | 14 | | -0.093653 |
|
||
| 6 1 | 1 1 | 1 | | 0.349781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.559925 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.359478 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.599064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.074998
|
||
|
||
|
||
Printed all double excitations greater than 0.185406
|
||
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= 0.580644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174104 4.737602
|
||
2 0.443721 12.074270
|
||
3 0.584793 15.913014
|
||
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= 0.584793
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174048 4.736085
|
||
2 0.443654 12.072444
|
||
3 0.584609 15.908020
|
||
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= 0.584609
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174050 4.736153
|
||
2 0.443657 12.072525
|
||
3 0.584617 15.908240
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.577101483637435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2205 % / 1.0703 %
|
||
|
||
||T1||/||T2|| : 8.7447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.987699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025814 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.029201 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023777 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.053530 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023331 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.025190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198705
|
||
|
||
|
||
Printed all double excitations greater than 0.022723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8909 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0986 % / 1.0105 %
|
||
|
||
||T1||/||T2|| : 9.4428
|
||
|
||
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 | 7 | | 0.973477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.022331 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.047982 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.024396 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.035230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.198888
|
||
|
||
|
||
Printed all double excitations greater than 0.021062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.8601 %
|
||
|
||
Double Excitation Contribution (+/-): 13.5346 % / 71.6053 %
|
||
|
||
||T1||/||T2|| : 0.4178
|
||
|
||
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 | 14 | | -0.093842 |
|
||
| 6 1 | 1 1 | 1 | | 0.361675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.554651 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.354923 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.601025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.077098
|
||
|
||
|
||
Printed all double excitations greater than 0.184543
|
||
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= 0.443657
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175927 4.787227
|
||
2 0.445906 12.133728
|
||
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= 0.445906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175902 4.786543
|
||
2 0.445876 12.132899
|
||
|
||
Converged root to diff. 0.000030 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.715842688582569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2188 % / 1.0694 %
|
||
|
||
||T1||/||T2|| : 8.7538
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.987639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025580 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.029677 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023844 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.053515 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023388 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.024757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198708
|
||
|
||
|
||
Printed all double excitations greater than 0.022700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9120 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0986 % / 0.9894 %
|
||
|
||
||T1||/||T2|| : 9.5349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.973372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.022147 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.046759 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.024053 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.034654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198909
|
||
|
||
|
||
Printed all double excitations greater than 0.020861
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178741 4.863796
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.178741
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178718 4.863169
|
||
|
||
Converged root to diff. 0.000023 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.983000368185614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7197 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2155 % / 1.0647 %
|
||
|
||
||T1||/||T2|| : 8.7811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.987561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025241 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.030237 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023905 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.053361 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023350 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.024088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198716
|
||
|
||
|
||
Printed all double excitations greater than 0.022630
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
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= 0.674990
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2173415511 5.9141644524
|
||
2 0.4905417351 13.3483196260
|
||
3 0.6083186248 16.5531918209
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.944376999190567
|
||
@@ 7 2 -108.671176815167328
|
||
@@ 7 3 -108.553399925534904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6471 %
|
||
|
||
Double Excitation Contribution : 6.3529 %
|
||
|
||
||T1||/||T2|| : 3.8394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.963230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080406 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.087991 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.149852 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.064037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.193543
|
||
|
||
Printed all double excitations greater than 0.050410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1053 %
|
||
|
||
Double Excitation Contribution : 5.8947 %
|
||
|
||
||T1||/||T2|| : 3.9956
|
||
|
||
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 | 8 | | 0.951469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.141554 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.053035 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.066590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.194016
|
||
|
||
Printed all double excitations greater than 0.048558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.3367 %
|
||
|
||
Double Excitation Contribution : 66.6633 %
|
||
|
||
||T1||/||T2|| : 0.7072
|
||
|
||
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 | 8 | | -0.177158 |
|
||
| 7 1 | 1 1 | 1 | | 0.527442 |
|
||
| 7 1 | 1 2 | 4 | | -0.120887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.224733 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.607951 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.448436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.115476
|
||
|
||
Printed all double excitations greater than 0.163295
|
||
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= 0.608319
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218416 5.943392
|
||
2 0.492013 13.388343
|
||
3 0.611198 16.631536
|
||
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= 0.611198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218371 5.942181
|
||
2 0.491953 13.386735
|
||
3 0.611076 16.628229
|
||
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= 0.611076
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218373 5.942231
|
||
2 0.491956 13.386803
|
||
3 0.611082 16.628378
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.550636877257517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6517 %
|
||
|
||
Double Excitation Contribution : 6.3483 %
|
||
|
||
||T1||/||T2|| : 3.8409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.963237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080109 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.088071 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.149964 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.063996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.193548
|
||
|
||
Printed all double excitations greater than 0.050392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1855 %
|
||
|
||
Double Excitation Contribution : 5.8145 %
|
||
|
||
||T1||/||T2|| : 4.0247
|
||
|
||
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 | 8 | | 0.951864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.139479 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.052502 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.066532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.194098
|
||
|
||
Printed all double excitations greater than 0.048227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.7267 %
|
||
|
||
Double Excitation Contribution : 66.2733 %
|
||
|
||
||T1||/||T2|| : 0.7134
|
||
|
||
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 | 8 | | -0.174523 |
|
||
| 7 1 | 1 1 | 1 | | 0.531631 |
|
||
| 7 1 | 1 2 | 4 | | -0.122410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.222690 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.605715 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.447907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.116149
|
||
|
||
Printed all double excitations greater than 0.162817
|
||
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= 0.491956
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220076 5.988584
|
||
2 0.494291 13.450353
|
||
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= 0.494291
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220047 5.987774
|
||
2 0.494250 13.449216
|
||
|
||
Converged root to diff. 0.000042 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.667468933417894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6653 %
|
||
|
||
Double Excitation Contribution : 6.3347 %
|
||
|
||
||T1||/||T2|| : 3.8453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.963278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.079589 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.088121 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.150052 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.063894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.193562
|
||
|
||
Printed all double excitations greater than 0.050338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3142 %
|
||
|
||
Double Excitation Contribution : 5.6858 %
|
||
|
||
||T1||/||T2|| : 4.0728
|
||
|
||
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 | 8 | | 0.952512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.136123 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.051666 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.066225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.194231
|
||
|
||
Printed all double excitations greater than 0.047690
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.220047
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223191 6.073329
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.223191
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223161 6.072517
|
||
|
||
Converged root to diff. 0.000030 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.938557652707189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7091 %
|
||
|
||
Double Excitation Contribution : 6.2909 %
|
||
|
||
||T1||/||T2|| : 3.8595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.963448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078594 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.087968 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.149874 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.063604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.193607
|
||
|
||
Printed all double excitations greater than 0.050163
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
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= 0.667402
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1727534141 4.7008595256
|
||
2 0.4421361618 12.0311369723
|
||
3 0.5806444862 15.8001402043
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.988965136177711
|
||
@@ 7 2 -108.719582388495922
|
||
@@ 7 3 -108.581074064077740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7080 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2218 % / 1.0702 %
|
||
|
||
||T1||/||T2|| : 8.7407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.987745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025949 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023323 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.053497 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023717 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.028842 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.025488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198704
|
||
|
||
|
||
Printed all double excitations greater than 0.022733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0986 % / 1.0242 %
|
||
|
||
||T1||/||T2|| : 9.3844
|
||
|
||
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 | 8 | | 0.973563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.022462 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.048792 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.024629 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.035485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198874
|
||
|
||
|
||
Printed all double excitations greater than 0.021192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.0618 %
|
||
|
||
Double Excitation Contribution (+/-): 13.8832 % / 72.0549 %
|
||
|
||
||T1||/||T2|| : 0.4045
|
||
|
||
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 | 14 | | -0.093653 |
|
||
| 7 1 | 1 1 | 1 | | 0.349781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.359478 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.559925 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.599064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.074998
|
||
|
||
|
||
Printed all double excitations greater than 0.185406
|
||
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= 0.580644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174104 4.737602
|
||
2 0.443721 12.074270
|
||
3 0.584793 15.913014
|
||
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= 0.584793
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174048 4.736085
|
||
2 0.443654 12.072444
|
||
3 0.584609 15.908020
|
||
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= 0.584609
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174050 4.736153
|
||
2 0.443657 12.072525
|
||
3 0.584617 15.908240
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.577101483637435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2205 % / 1.0703 %
|
||
|
||
||T1||/||T2|| : 8.7447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.987699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025814 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023331 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.053530 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023777 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.029201 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.025190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198705
|
||
|
||
|
||
Printed all double excitations greater than 0.022723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8909 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0986 % / 1.0105 %
|
||
|
||
||T1||/||T2|| : 9.4428
|
||
|
||
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 | 8 | | 0.973477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.022331 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.047982 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.024396 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.035230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.198888
|
||
|
||
|
||
Printed all double excitations greater than 0.021062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.8601 %
|
||
|
||
Double Excitation Contribution (+/-): 13.5346 % / 71.6053 %
|
||
|
||
||T1||/||T2|| : 0.4178
|
||
|
||
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 | 14 | | -0.093842 |
|
||
| 7 1 | 1 1 | 1 | | 0.361675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.354923 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.554651 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.601025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.077098
|
||
|
||
|
||
Printed all double excitations greater than 0.184543
|
||
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= 0.443657
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175927 4.787227
|
||
2 0.445906 12.133728
|
||
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= 0.445906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175902 4.786543
|
||
2 0.445876 12.132899
|
||
|
||
Converged root to diff. 0.000030 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.715842688582569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2188 % / 1.0694 %
|
||
|
||
||T1||/||T2|| : 8.7538
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.987639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025580 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023388 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.053515 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023844 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.029677 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198708
|
||
|
||
|
||
Printed all double excitations greater than 0.022700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9120 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0986 % / 0.9894 %
|
||
|
||
||T1||/||T2|| : 9.5349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.973372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.022147 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.046759 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.024053 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.034654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198909
|
||
|
||
|
||
Printed all double excitations greater than 0.020861
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178741 4.863796
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.178741
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178718 4.863169
|
||
|
||
Converged root to diff. 0.000023 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.983000368185614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7197 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2155 % / 1.0647 %
|
||
|
||
||T1||/||T2|| : 8.7811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.987561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025241 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023350 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.053361 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023905 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.030237 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198716
|
||
|
||
|
||
Printed all double excitations greater than 0.022630
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
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= 0.970722
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1759064380 4.7866576689
|
||
2 0.1958447101 5.3292056519
|
||
3 0.8013921523 21.8069897602
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.985812112330734
|
||
@@ 8 2 -108.965873840216119
|
||
@@ 8 3 -108.360326397969487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1034 %
|
||
|
||
Double Excitation Contribution : 1.8966 %
|
||
|
||
||T1||/||T2|| : 7.1921
|
||
|
||
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 | 6 | | -0.698137 |
|
||
| 7 2 | 1 1 | 3 | | 0.698138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010766 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010766 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006466 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006466 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.009129 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007587 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.009129 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007587 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014628 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.005689 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014628 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.005689 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012278 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.005851 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.020590 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.008201 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.020514 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.012380 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014521 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016582 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015992 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016582 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012278 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.005851 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009661 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.020514 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.012380 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.020590 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009661 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.008201 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014521 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015992 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007549 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013608 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022400 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.009913 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022400 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008130 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005848 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006242 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005796 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006015 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.009913 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008529 |
|
||
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005542 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | -0.005609 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006755 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007323 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012173 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012173 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024325 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024325 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006755 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.007474 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007323 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007586 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007550 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013608 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.009913 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.009913 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022400 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005796 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022400 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008130 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005848 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006242 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006015 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008529 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005542 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | 0.005609 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006755 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007323 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012173 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012173 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024325 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006755 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007323 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024325 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.007474 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007586 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.014688 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020464 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.005851 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014521 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007791 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012733 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008518 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007084 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007319 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012278 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.005944 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.009911 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.006019 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008576 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019874 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.005731 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006379 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006815 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.007549 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012278 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.005851 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014521 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.006019 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.005731 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.005943 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008576 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.009911 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.014688 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007791 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012733 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007084 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007319 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006379 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.007549 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020464 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019874 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006815 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
Printed all single excitations greater than 0.198094
|
||
|
||
Printed all double excitations greater than 0.005509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4360 %
|
||
|
||
Double Excitation Contribution : 3.5640 %
|
||
|
||
||T1||/||T2|| : 5.2018
|
||
|
||
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 | 6 | | 0.692601 |
|
||
| 7 2 | 1 1 | 3 | | 0.692601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.059160 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.068913 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.059160 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.068913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.196404
|
||
|
||
Printed all double excitations greater than 0.037757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9165 %
|
||
|
||
Double Excitation Contribution : 99.0835 %
|
||
|
||
||T1||/||T2|| : 0.0962
|
||
|
||
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 | 6 | | 0.055259 |
|
||
| 7 2 | 1 1 | 3 | | 0.055245 |
|
||
| 8 1 | 1 2 | 2 | | 0.053012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.685470 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.685992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.019147
|
||
|
||
Printed all double excitations greater than 0.199081
|
||
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= 0.801392
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185228 5.040313
|
||
2 0.204681 5.569649
|
||
3 0.821698 22.359547
|
||
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= 0.821698
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184280 5.014510
|
||
2 0.203772 5.544907
|
||
3 0.819561 22.301398
|
||
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= 0.819561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184381 5.017257
|
||
2 0.203868 5.547540
|
||
3 0.819790 22.307618
|
||
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= 0.819790
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184370 5.016975
|
||
2 0.203858 5.547269
|
||
3 0.819766 22.306954
|
||
|
||
Converged root to diff. 0.000024 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.341953039976161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0410 %
|
||
|
||
Double Excitation Contribution : 1.9590 %
|
||
|
||
||T1||/||T2|| : 7.0743
|
||
|
||
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 | 6 | | -0.697788 |
|
||
| 7 2 | 1 1 | 3 | | 0.697788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010897 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010897 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006470 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006470 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.009486 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007770 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.009486 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007770 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014710 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.005736 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014710 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.005736 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012290 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.005863 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.022685 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.009190 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.022278 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.013269 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014527 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016665 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.016028 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016665 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012290 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.005863 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009714 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.022278 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.013269 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.022685 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009714 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.009190 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014527 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.016028 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007562 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013638 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022431 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.009958 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022431 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008138 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005789 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006237 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005810 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006038 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.009958 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008540 |
|
||
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005714 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006767 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007294 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012284 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012284 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024355 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024355 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006767 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.007503 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007294 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007607 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007562 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013638 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.009958 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.009958 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022431 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005810 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022431 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008138 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005789 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006237 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006038 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008540 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005714 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006767 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007294 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012284 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012284 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024355 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006767 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007294 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024355 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.007503 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007607 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.013752 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020507 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.005863 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014527 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007795 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012721 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008528 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007118 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007315 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012290 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.007784 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.010794 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.008191 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008589 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019870 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.006715 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006360 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006794 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.007568 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012290 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.005863 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014527 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.008191 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.006715 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.007784 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008589 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.010794 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.013752 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007795 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012721 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007118 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007315 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006360 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.007568 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020507 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019870 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006794 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
Printed all single excitations greater than 0.198031
|
||
|
||
Printed all double excitations greater than 0.005599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3988 %
|
||
|
||
Double Excitation Contribution : 3.6012 %
|
||
|
||
||T1||/||T2|| : 5.1738
|
||
|
||
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 | 6 | | 0.692344 |
|
||
| 7 2 | 1 1 | 3 | | 0.692344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.058081 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.068314 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.058082 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.068314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.196366
|
||
|
||
Printed all double excitations greater than 0.037954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8330 %
|
||
|
||
Double Excitation Contribution : 99.1670 %
|
||
|
||
||T1||/||T2|| : 0.0916
|
||
|
||
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 | 6 | | 0.050709 |
|
||
| 7 2 | 1 1 | 3 | | 0.050691 |
|
||
| 8 1 | 1 2 | 2 | | 0.054270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.683215 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.683912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.018253
|
||
|
||
Printed all double excitations greater than 0.199165
|
||
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= 0.203858
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202812 5.518792
|
||
2 0.221914 6.038583
|
||
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= 0.221914
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202464 5.509335
|
||
2 0.221566 6.029109
|
||
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= 0.221566
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202471 5.509514
|
||
2 0.221572 6.029288
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.940146294920481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9023 %
|
||
|
||
Double Excitation Contribution : 2.0977 %
|
||
|
||
||T1||/||T2|| : 6.8316
|
||
|
||
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 | 6 | | -0.696979 |
|
||
| 7 2 | 1 1 | 3 | | 0.696979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011252 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011252 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006501 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006501 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.010277 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.008157 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.010277 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.008157 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014910 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.005860 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014910 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.005860 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012284 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.005879 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.026711 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.011017 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.025638 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.014906 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014504 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016783 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.016041 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016783 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012284 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.005879 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009868 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.025638 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.014906 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.026711 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009868 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.011017 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014504 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.016041 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007578 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013682 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022457 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.010043 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022457 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008095 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006205 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005836 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006077 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.010043 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008558 |
|
||
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006122 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006789 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007223 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012497 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012497 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024373 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024373 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006789 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.007562 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007223 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007652 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007578 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013682 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.010043 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.010043 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022457 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005836 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022457 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008095 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006205 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006077 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008558 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006122 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006789 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007223 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012497 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012497 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024373 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006789 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007223 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024373 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.007562 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007652 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.011590 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020487 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.005879 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014504 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007784 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012651 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008508 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007194 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007289 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012284 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.011548 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.012488 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.012621 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008612 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019745 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.008599 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006311 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006741 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.007605 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012284 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.005879 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014504 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.012621 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.008599 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.011548 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008612 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.012488 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.011590 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007784 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012651 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007194 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007289 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006311 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.007605 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020487 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019745 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006741 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
Printed all single excitations greater than 0.197891
|
||
|
||
Printed all double excitations greater than 0.005793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3348 %
|
||
|
||
Double Excitation Contribution : 3.6652 %
|
||
|
||
||T1||/||T2|| : 5.1268
|
||
|
||
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 | 6 | | 0.691802 |
|
||
| 7 2 | 1 1 | 3 | | 0.691802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.055243 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.066458 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.055243 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.066458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.196301
|
||
|
||
Printed all double excitations greater than 0.038289
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.202471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202834 5.519388
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.202834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202827 5.519206
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.958891472076317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8992 %
|
||
|
||
Double Excitation Contribution : 2.1008 %
|
||
|
||
||T1||/||T2|| : 6.8264
|
||
|
||
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 | 6 | | -0.696965 |
|
||
| 7 2 | 1 1 | 3 | | 0.696965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011262 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011262 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006505 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006505 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.010299 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.008174 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.010299 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.008174 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014920 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.005868 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014920 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.005868 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012284 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.005879 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.026777 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.011060 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.025696 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.014946 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014505 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016784 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.016042 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016784 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012284 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.005879 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009877 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.025696 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.014946 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.026777 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009877 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.011060 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014505 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.016042 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007580 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013684 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022459 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.010046 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022459 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008095 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006204 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005838 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006079 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.010046 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008561 |
|
||
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006126 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006790 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007224 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012498 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012498 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024377 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024377 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006790 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.007563 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007224 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007656 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007580 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013684 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.010046 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.010046 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022459 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005838 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022459 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008095 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006204 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006079 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008561 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006126 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006790 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007224 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012498 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012498 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024377 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006790 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007224 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024377 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.007563 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007656 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.011566 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020480 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.005879 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014505 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007785 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012650 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008508 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007196 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007290 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012284 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.011610 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.012524 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.012691 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008615 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019738 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.008638 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006312 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006742 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.007607 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012284 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.005879 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014505 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.012691 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.008638 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.011610 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008615 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.012524 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.011566 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007785 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012650 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007196 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007290 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006312 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.007607 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020480 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019738 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006742 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
Printed all single excitations greater than 0.197888
|
||
|
||
Printed all double excitations greater than 0.005798
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
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= 0.740062
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1471552822 4.0042989235
|
||
2 0.1767777589 4.8103675171
|
||
3 0.6460251012 17.5792372374
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.014563268072962
|
||
@@ 8 2 -108.984940791415596
|
||
@@ 8 3 -108.515693449135725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4594 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0849 % / 0.4557 %
|
||
|
||
||T1||/||T2|| : 13.5635
|
||
|
||
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 | 6 | | 0.701632 |
|
||
| 7 2 | 1 1 | 3 | | 0.701632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016936 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199459
|
||
|
||
|
||
Printed all double excitations greater than 0.014706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9534 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1041 % / 0.9425 %
|
||
|
||
||T1||/||T2|| : 9.7235
|
||
|
||
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 | 6 | | -0.700762 |
|
||
| 7 2 | 1 1 | 3 | | 0.700763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.030103 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.034603 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.030103 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.034602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198951
|
||
|
||
|
||
Printed all double excitations greater than 0.020461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0755 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3775 % / 98.5469 %
|
||
|
||
||T1||/||T2|| : 0.1043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.038552 |
|
||
| 8 1 | 1 2 | 2 | | -0.094960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692727 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.020741
|
||
|
||
|
||
Printed all double excitations greater than 0.198922
|
||
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= 0.646025
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149607 4.071012
|
||
2 0.179510 4.884711
|
||
3 0.649716 17.679669
|
||
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= 0.649716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149520 4.068648
|
||
2 0.179409 4.881979
|
||
3 0.649574 17.675797
|
||
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= 0.649574
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149523 4.068739
|
||
2 0.179413 4.882078
|
||
3 0.649579 17.675941
|
||
|
||
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 -108.512139637240026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4579 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0843 % / 0.4579 %
|
||
|
||
||T1||/||T2|| : 13.5444
|
||
|
||
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 | 6 | | 0.701577 |
|
||
| 7 2 | 1 1 | 3 | | 0.701577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016886 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199457
|
||
|
||
|
||
Printed all double excitations greater than 0.014726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1035 % / 0.9382 %
|
||
|
||
||T1||/||T2|| : 9.7466
|
||
|
||
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 | 6 | | -0.700734 |
|
||
| 7 2 | 1 1 | 3 | | 0.700734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.029725 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.034397 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.029725 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.034397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198956
|
||
|
||
|
||
Printed all double excitations greater than 0.020413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3765 % / 98.5380 %
|
||
|
||
||T1||/||T2|| : 0.1048
|
||
|
||
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 | 9 | | 0.038831 |
|
||
| 8 1 | 1 2 | 2 | | -0.095377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692629 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.020837
|
||
|
||
|
||
Printed all double excitations greater than 0.198912
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.179413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157841 4.295069
|
||
2 0.188887 5.139882
|
||
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= 0.188887
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157720 4.291768
|
||
2 0.188746 5.136029
|
||
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= 0.188746
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157721 4.291817
|
||
2 0.188748 5.136084
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.972970941920607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4537 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0821 % / 0.4642 %
|
||
|
||
||T1||/||T2|| : 13.4929
|
||
|
||
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 | 6 | | 0.701378 |
|
||
| 7 2 | 1 1 | 3 | | 0.701378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016688 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.014782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9789 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1011 % / 0.9200 %
|
||
|
||
||T1||/||T2|| : 9.8456
|
||
|
||
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 | 6 | | -0.700631 |
|
||
| 7 2 | 1 1 | 3 | | 0.700631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.028311 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.033570 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.028311 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.033570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198976
|
||
|
||
|
||
Printed all double excitations greater than 0.020210
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.157721
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158120 4.302661
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.158120
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158115 4.302526
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.003603613142701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4536 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0820 % / 0.4644 %
|
||
|
||
||T1||/||T2|| : 13.4915
|
||
|
||
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 | 6 | | 0.701372 |
|
||
| 7 2 | 1 1 | 3 | | 0.701372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016684 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.014784
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.7384464536
|
||
Total MP2 energy: -109.1804171252
|
||
Total CC2 energy: -109.2023197074
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7383387 | 20.09122 | 162046.603 | 88.81 |
|
||
| ^1Ag | 2 | 0.9192430 | 25.01387 | 201750.515 | 54.63 |
|
||
| ^1Ag | 3 | 0.9471225 | 25.77251 | 207869.365 | 63.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6815651 | 18.54633 | 149586.252 | 96.66 |
|
||
| ^3Ag | 2 | 0.9215448 | 25.07651 | 202255.712 | 92.13 |
|
||
| ^3Ag | 3 | 0.9496392 | 25.84100 | 208421.715 | 82.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4794873 | 13.04751 | 105235.297 | 85.06 |
|
||
| ^1B3u | 2 | 0.9765612 | 26.57358 | 214330.403 | 83.52 |
|
||
| ^1B3u | 3 | 1.0360333 | 28.19190 | 227383.022 | 93.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3944731 | 10.73416 | 86576.842 | 96.92 |
|
||
| ^3B3u | 2 | 0.9511570 | 25.88230 | 208754.823 | 92.32 |
|
||
| ^3B3u | 3 | 1.0066292 | 27.39177 | 220929.571 | 97.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4794882 | 13.04754 | 105235.500 | 85.06 |
|
||
| ^1B2u | 2 | 0.9765612 | 26.57358 | 214330.408 | 83.52 |
|
||
| ^1B2u | 3 | 1.0360336 | 28.19191 | 227383.085 | 93.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3944733 | 10.73417 | 86576.886 | 96.92 |
|
||
| ^3B2u | 2 | 0.9511571 | 25.88230 | 208754.842 | 92.32 |
|
||
| ^3B2u | 3 | 1.0066309 | 27.39182 | 220929.936 | 97.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9471223 | 25.77251 | 207869.319 | 48.15 |
|
||
| ^1B1g | 2 | 0.9552599 | 25.99394 | 209655.318 | 48.74 |
|
||
| ^1B1g | 3 | 1.0702001 | 29.12162 | 234881.761 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9496389 | 25.84099 | 208421.654 | 82.60 |
|
||
| ^3B1g | 2 | 0.9541599 | 25.96401 | 209413.884 | 78.70 |
|
||
| ^3B1g | 3 | 1.0701998 | 29.12162 | 234881.703 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2827351 | 7.69361 | 62053.186 | 97.66 |
|
||
| ^1B1u | 2 | 0.4149109 | 11.29030 | 91062.426 | 97.01 |
|
||
| ^1B1u | 3 | 0.6448592 | 17.54751 | 141530.225 | 94.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1635564 | 4.45059 | 35896.471 | 99.49 |
|
||
| ^3B1u | 2 | 0.2115101 | 5.75548 | 46421.093 | 99.47 |
|
||
| ^3B1u | 3 | 0.4748535 | 12.92142 | 104218.286 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2478595 | 6.74460 | 54398.872 | 94.55 |
|
||
| ^1B2g | 2 | 0.5598412 | 15.23406 | 122870.949 | 97.78 |
|
||
| ^1B2g | 3 | 0.8051830 | 21.91014 | 176717.243 | 84.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2077026 | 5.65188 | 45585.456 | 98.54 |
|
||
| ^3B2g | 2 | 0.5062017 | 13.77445 | 111098.424 | 99.41 |
|
||
| ^3B2g | 3 | 0.7789196 | 21.19548 | 170953.097 | 97.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2478595 | 6.74460 | 54398.872 | 94.55 |
|
||
| ^1B3g | 2 | 0.5598412 | 15.23406 | 122870.949 | 97.78 |
|
||
| ^1B3g | 3 | 0.8051830 | 21.91014 | 176717.243 | 84.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2077026 | 5.65188 | 45585.456 | 98.54 |
|
||
| ^3B3g | 2 | 0.5062017 | 13.77445 | 111098.424 | 99.41 |
|
||
| ^3B3g | 3 | 0.7789196 | 21.19548 | 170953.097 | 97.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2550573 | 6.94046 | 55978.601 | 98.17 |
|
||
| ^1Au | 2 | 0.2827348 | 7.69361 | 62053.120 | 97.66 |
|
||
| ^1Au | 3 | 1.1386999 | 30.98560 | 249915.739 | 90.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2115034 | 5.75530 | 46419.640 | 99.46 |
|
||
| ^3Au | 2 | 0.2501482 | 6.80688 | 54901.173 | 99.28 |
|
||
| ^3Au | 3 | 1.1305230 | 30.76309 | 248121.105 | 97.69 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.4639810503
|
||
2 ^1Ag -108.2830767173
|
||
3 ^1Ag -108.2551971848
|
||
1 ^3Ag -108.5207545887
|
||
2 ^3Ag -108.2807748685
|
||
3 ^3Ag -108.2526804909
|
||
1 ^1B3u -108.7228324099
|
||
2 ^1B3u -108.2257585265
|
||
3 ^1B3u -108.1662864187
|
||
1 ^3B3u -108.8078465854
|
||
2 ^3B3u -108.2511627414
|
||
3 ^3B3u -108.1956905064
|
||
1 ^1B2u -108.7228314831
|
||
2 ^1B2u -108.2257585061
|
||
3 ^1B2u -108.1662861310
|
||
1 ^3B2u -108.8078463872
|
||
2 ^3B2u -108.2511626512
|
||
3 ^3B2u -108.1956888413
|
||
1 ^1B1g -108.2551973922
|
||
2 ^1B1g -108.2470597814
|
||
3 ^1B1g -108.1321196491
|
||
1 ^3B1g -108.2526807689
|
||
2 ^3B1g -108.2481598351
|
||
3 ^3B1g -108.1321199160
|
||
1 ^1B1u -108.9195845841
|
||
2 ^1B1u -108.7874087602
|
||
3 ^1B1u -108.5574605466
|
||
1 ^3B1u -109.0387633491
|
||
2 ^3B1u -108.9908096451
|
||
3 ^3B1u -108.7274662536
|
||
1 ^1B2g -108.9544602088
|
||
2 ^1B2g -108.6424784667
|
||
3 ^1B2g -108.3971366946
|
||
1 ^3B2g -108.9946170874
|
||
2 ^3B2g -108.6961180382
|
||
3 ^3B2g -108.4234000790
|
||
1 ^1B3g -108.9544602088
|
||
2 ^1B3g -108.6424784667
|
||
3 ^1B3g -108.3971366946
|
||
1 ^3B3g -108.9946170874
|
||
2 ^3B3g -108.6961180382
|
||
3 ^3B3g -108.4234000790
|
||
1 ^1Au -108.9472624332
|
||
2 ^1Au -108.9195848857
|
||
3 ^1Au -108.0636198071
|
||
1 ^3Au -108.9908162651
|
||
2 ^3Au -108.9521715535
|
||
3 ^3Au -108.0717967572
|
||
|
||
|
||
Total SCF energy: -108.7384464536
|
||
Total RSTAR energy: -109.2023197074
|
||
Total CCSD energy: -109.1323946807
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3695276 | 10.05536 | 81101.934 | 0.55 |
|
||
| ^1Ag | 2 | 0.4361940 | 11.86944 | 95733.512 | 0.00 |
|
||
| ^1Ag | 3 | 0.5139587 | 13.98553 | 112800.897 | 0.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3682812 | 10.02144 | 80828.389 | 0.11 |
|
||
| ^3Ag | 2 | 0.5637956 | 15.34166 | 123738.834 | 5.24 |
|
||
| ^3Ag | 3 | 0.5690839 | 15.48556 | 124899.489 | 5.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4179074 | 11.37184 | 91720.075 | 44.89 |
|
||
| ^1B3u | 2 | 0.5410422 | 14.72251 | 118745.031 | 37.73 |
|
||
| ^1B3u | 3 | 0.5727156 | 15.58439 | 125696.554 | 18.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3794600 | 10.32563 | 83281.848 | 94.57 |
|
||
| ^3B3u | 2 | 0.4287923 | 11.66803 | 94109.040 | 1.63 |
|
||
| ^3B3u | 3 | 0.4776697 | 12.99805 | 104836.380 | 0.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4179074 | 11.37184 | 91720.076 | 44.89 |
|
||
| ^1B2u | 2 | 0.5410422 | 14.72251 | 118745.034 | 37.73 |
|
||
| ^1B2u | 3 | 0.5727156 | 15.58439 | 125696.552 | 18.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3794600 | 10.32563 | 83281.850 | 94.57 |
|
||
| ^3B2u | 2 | 0.4287924 | 11.66804 | 94109.059 | 1.63 |
|
||
| ^3B2u | 3 | 0.4916074 | 13.37732 | 107895.360 | 20.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4361939 | 11.86944 | 95733.503 | 0.00 |
|
||
| ^1B1g | 2 | 0.5139588 | 13.98553 | 112800.915 | 0.05 |
|
||
| ^1B1g | 3 | 0.5252482 | 14.29273 | 115278.659 | 2.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3682812 | 10.02144 | 80828.384 | 0.11 |
|
||
| ^3B1g | 2 | 0.4279216 | 11.64434 | 93917.931 | 0.40 |
|
||
| ^3B1g | 3 | 0.5397981 | 14.68865 | 118471.998 | 4.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2389370 | 6.50181 | 52440.599 | 96.10 |
|
||
| ^1B1u | 2 | 0.3985762 | 10.84581 | 87477.360 | 96.31 |
|
||
| ^1B1u | 3 | 0.6803384 | 18.51295 | 149317.019 | 92.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0991564 | 2.69818 | 21762.307 | 99.50 |
|
||
| ^3B1u | 2 | 0.1645748 | 4.47831 | 36120.004 | 99.43 |
|
||
| ^3B1u | 3 | 0.4507614 | 12.26584 | 98930.697 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2305807 | 6.27442 | 50606.618 | 94.36 |
|
||
| ^1B2g | 2 | 0.5129010 | 13.95675 | 112568.753 | 95.66 |
|
||
| ^1B2g | 3 | 0.6749903 | 18.36742 | 148143.254 | 47.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1841247 | 5.01029 | 40410.710 | 98.82 |
|
||
| ^3B2g | 2 | 0.4590216 | 12.49061 | 100743.598 | 99.09 |
|
||
| ^3B2g | 3 | 0.6674022 | 18.16094 | 146477.847 | 50.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2305807 | 6.27442 | 50606.618 | 94.36 |
|
||
| ^1B3g | 2 | 0.5129010 | 13.95675 | 112568.753 | 95.66 |
|
||
| ^1B3g | 3 | 0.6749903 | 18.36742 | 148143.254 | 47.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1841247 | 5.01029 | 40410.710 | 98.82 |
|
||
| ^3B3g | 2 | 0.4590216 | 12.49061 | 100743.598 | 99.09 |
|
||
| ^3B3g | 3 | 0.6674022 | 18.16094 | 146477.847 | 50.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2178156 | 5.92706 | 47805.000 | 97.52 |
|
||
| ^1Au | 2 | 0.2389370 | 6.50181 | 52440.615 | 96.10 |
|
||
| ^1Au | 3 | 0.9707224 | 26.41470 | 213048.932 | 0.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1645745 | 4.47830 | 36119.930 | 99.43 |
|
||
| ^3Au | 2 | 0.2016529 | 5.48725 | 44257.693 | 99.03 |
|
||
| ^3Au | 3 | 0.7400618 | 20.13811 | 162424.800 | 1.44 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7628670754
|
||
2 ^1Ag -108.6962007008
|
||
3 ^1Ag -108.6184359706
|
||
1 ^3Ag -108.7641134413
|
||
2 ^3Ag -108.5685990659
|
||
3 ^3Ag -108.5633107308
|
||
1 ^1B3u -108.7144872637
|
||
2 ^1B3u -108.5913525047
|
||
3 ^1B3u -108.5596790331
|
||
1 ^3B3u -108.7529346571
|
||
2 ^3B3u -108.7036023393
|
||
3 ^3B3u -108.6547249832
|
||
1 ^1B2u -108.7144872626
|
||
2 ^1B2u -108.5913524895
|
||
3 ^1B2u -108.5596790425
|
||
1 ^3B2u -108.7529346502
|
||
2 ^3B2u -108.7036022520
|
||
3 ^3B2u -108.6407872454
|
||
1 ^1B1g -108.6962007436
|
||
2 ^1B1g -108.6184358923
|
||
3 ^1B1g -108.6071464570
|
||
1 ^3B1g -108.7641134627
|
||
2 ^3B1g -108.7044730991
|
||
3 ^3B1g -108.5925965367
|
||
1 ^1B1u -108.8934577289
|
||
2 ^1B1u -108.7338184988
|
||
3 ^1B1u -108.4520562770
|
||
1 ^3B1u -109.0332383143
|
||
2 ^3B1u -108.9678198326
|
||
3 ^3B1u -108.6816332556
|
||
1 ^1B2g -108.9018139596
|
||
2 ^1B2g -108.6194936974
|
||
3 ^1B2g -108.4574043444
|
||
1 ^3B2g -108.9482699370
|
||
2 ^3B2g -108.6733730705
|
||
3 ^3B2g -108.4649924980
|
||
1 ^1B3g -108.9018139596
|
||
2 ^1B3g -108.6194936974
|
||
3 ^1B3g -108.4574043444
|
||
1 ^3B3g -108.9482699370
|
||
2 ^3B3g -108.6733730705
|
||
3 ^3B3g -108.4649924980
|
||
1 ^1Au -108.9145790710
|
||
2 ^1Au -108.8934576555
|
||
3 ^1Au -108.1616723105
|
||
1 ^3Au -108.9678201673
|
||
2 ^3Au -108.9307417906
|
||
3 ^3Au -108.3923328336
|
||
|
||
|
||
Total SCF energy: -108.7384464536
|
||
Total RSTAR energy: -109.1323946807
|
||
Total CC3 energy: -109.1617185503
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3135497 | 8.53212 | 68816.203 | 0.41 |
|
||
| ^1Ag | 2 | 0.3875911 | 10.54689 | 85066.407 | 0.00 |
|
||
| ^1Ag | 3 | 0.4480083 | 12.19093 | 98326.459 | 0.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3159026 | 8.59615 | 69332.596 | 0.11 |
|
||
| ^3Ag | 2 | 0.4929122 | 13.41282 | 108181.730 | 2.40 |
|
||
| ^3Ag | 3 | 0.4935051 | 13.42896 | 108311.845 | 2.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3635759 | 9.89340 | 79795.692 | 21.61 |
|
||
| ^1B3u | 2 | 0.4367979 | 11.88588 | 95866.064 | 0.03 |
|
||
| ^1B3u | 3 | 0.4787752 | 13.02814 | 105079.002 | 10.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3494903 | 9.51011 | 76704.254 | 23.02 |
|
||
| ^3B3u | 2 | 0.3614290 | 9.83498 | 79324.501 | 63.43 |
|
||
| ^3B3u | 3 | 0.4027781 | 10.96015 | 88399.570 | 0.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3635759 | 9.89340 | 79795.692 | 21.61 |
|
||
| ^1B2u | 2 | 0.4367979 | 11.88588 | 95866.064 | 0.03 |
|
||
| ^1B2u | 3 | 0.4787752 | 13.02813 | 105079.001 | 10.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3494923 | 9.51017 | 76704.696 | 22.96 |
|
||
| ^3B2u | 2 | 0.3614366 | 9.83519 | 79326.158 | 63.46 |
|
||
| ^3B2u | 3 | 0.4218024 | 11.47783 | 92574.934 | 69.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3875901 | 10.54686 | 85066.195 | 0.00 |
|
||
| ^1B1g | 2 | 0.4480098 | 12.19097 | 98326.783 | 0.04 |
|
||
| ^1B1g | 3 | 0.4666530 | 12.69827 | 102418.488 | 0.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3159043 | 8.59619 | 69332.975 | 0.11 |
|
||
| ^3B1g | 2 | 0.3676360 | 10.00388 | 80686.773 | 0.30 |
|
||
| ^3B1g | 3 | 0.4618012 | 12.56625 | 101353.648 | 0.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2215700 | 6.02923 | 48628.989 | 96.33 |
|
||
| ^1B1u | 2 | 0.3389602 | 9.22358 | 74393.171 | 96.74 |
|
||
| ^1B1u | 3 | 0.6175061 | 16.80320 | 135526.925 | 91.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1015619 | 2.76364 | 22290.271 | 99.48 |
|
||
| ^3B1u | 2 | 0.1581166 | 4.30257 | 34702.583 | 99.45 |
|
||
| ^3B1u | 3 | 0.4438771 | 12.07851 | 97419.772 | 98.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2231609 | 6.07252 | 48978.155 | 93.71 |
|
||
| ^1B2g | 2 | 0.4942496 | 13.44922 | 108475.251 | 94.31 |
|
||
| ^1B2g | 3 | 0.6110817 | 16.62838 | 134116.924 | 33.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1787182 | 4.86317 | 39224.107 | 98.72 |
|
||
| ^3B2g | 2 | 0.4458759 | 12.13290 | 97858.439 | 98.91 |
|
||
| ^3B2g | 3 | 0.5846171 | 15.90824 | 128308.614 | 14.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2231609 | 6.07252 | 48978.155 | 93.71 |
|
||
| ^1B3g | 2 | 0.4942496 | 13.44922 | 108475.251 | 94.31 |
|
||
| ^1B3g | 3 | 0.6110817 | 16.62838 | 134116.924 | 33.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1787182 | 4.86317 | 39224.107 | 98.72 |
|
||
| ^3B3g | 2 | 0.4458759 | 12.13290 | 97858.439 | 98.91 |
|
||
| ^3B3g | 3 | 0.5846171 | 15.90824 | 128308.614 | 14.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2028271 | 5.51921 | 44515.398 | 97.90 |
|
||
| ^1Au | 2 | 0.2215723 | 6.02929 | 48629.489 | 96.33 |
|
||
| ^1Au | 3 | 0.8197655 | 22.30695 | 179917.732 | 0.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1581149 | 4.30253 | 34702.217 | 99.45 |
|
||
| ^3Au | 2 | 0.1887476 | 5.13608 | 41425.311 | 98.98 |
|
||
| ^3Au | 3 | 0.6495789 | 17.67594 | 142566.091 | 1.09 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8481688548
|
||
2 ^1Ag -108.7741274791
|
||
3 ^1Ag -108.7137102343
|
||
1 ^3Ag -108.8458159956
|
||
2 ^3Ag -108.6688063154
|
||
3 ^3Ag -108.6682134679
|
||
1 ^1B3u -108.7981426235
|
||
2 ^1B3u -108.7249206193
|
||
3 ^1B3u -108.6829433826
|
||
1 ^3B3u -108.8122282519
|
||
2 ^3B3u -108.8002895267
|
||
3 ^3B3u -108.7589404675
|
||
1 ^1B2u -108.7981426235
|
||
2 ^1B2u -108.7249206193
|
||
3 ^1B2u -108.6829433877
|
||
1 ^3B2u -108.8122262353
|
||
2 ^3B2u -108.8002819767
|
||
3 ^3B2u -108.7399161131
|
||
1 ^1B1g -108.7741284441
|
||
2 ^1B1g -108.7137087585
|
||
3 ^1B1g -108.6950655795
|
||
1 ^3B1g -108.8458142702
|
||
2 ^3B1g -108.7940825593
|
||
3 ^3B1g -108.6999173455
|
||
1 ^1B1u -108.9401485693
|
||
2 ^1B1u -108.8227583204
|
||
3 ^1B1u -108.5442124389
|
||
1 ^3B1u -109.0601566038
|
||
2 ^3B1u -109.0036019452
|
||
3 ^3B1u -108.7178414044
|
||
1 ^1B2g -108.9385576527
|
||
2 ^1B2g -108.6674689334
|
||
3 ^1B2g -108.5506368773
|
||
1 ^3B2g -108.9830003682
|
||
2 ^3B2g -108.7158426886
|
||
3 ^3B2g -108.5771014836
|
||
1 ^1B3g -108.9385576527
|
||
2 ^1B3g -108.6674689334
|
||
3 ^1B3g -108.5506368773
|
||
1 ^3B3g -108.9830003682
|
||
2 ^3B3g -108.7158426886
|
||
3 ^3B3g -108.5771014836
|
||
1 ^1Au -108.9588914721
|
||
2 ^1Au -108.9401462949
|
||
3 ^1Au -108.3419530400
|
||
1 ^3Au -109.0036036131
|
||
2 ^3Au -108.9729709419
|
||
3 ^3Au -108.5121396372
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1445.467 284.037
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:16:39 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 24 minutes 6 seconds
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Total wall time used in DALTON: 4 minutes 44 seconds
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Date and time (Linux) : Wed Oct 9 09:16:39 2019
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Host name : nazare020.cluster
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