19287 lines
938 KiB
Plaintext
19287 lines
938 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:59:56 2019
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Host name : nazare089.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/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
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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|
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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.CC2
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.CCSD
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||
.CC3
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.FREEZE
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||
2 0
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*CCEXCI
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||
.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
|
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|
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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=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 1.700
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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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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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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|
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.85000000 Isotope 1
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|
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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||
|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
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||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 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
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 0.899601 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 0.899601
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 7.687537 0.000000 1.000000 0.000000
|
||
IC 7.687537 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 65740.04 MHz ( 2.192852 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 47.647058823529 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F pz 11 - 12
|
||
5 F pz 17 - 18
|
||
6 F dxx 19 + 20
|
||
7 F dyy 25 + 26
|
||
8 F dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 F px 7 + 8
|
||
10 F px 13 + 14
|
||
11 F dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 F py 9 + 10
|
||
13 F py 15 + 16
|
||
14 F dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 F dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 F s 1 - 2
|
||
17 F s 3 - 4
|
||
18 F s 5 - 6
|
||
19 F pz 11 + 12
|
||
20 F pz 17 + 18
|
||
21 F dxx 19 - 20
|
||
22 F dyy 25 - 26
|
||
23 F dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 F px 7 - 8
|
||
25 F px 13 - 14
|
||
26 F dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 F py 9 - 10
|
||
28 F py 15 - 16
|
||
29 F dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 F dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.04 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.425206 -2.147688 -0.704411
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.907639
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.907639
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.417360 -1.310324 -0.365411
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.552361
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.552361
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:59:56 2019
|
||
Host name : nazare089.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 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 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -197.575397985 4.41D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.983400
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.116795216 9.17D-01 -5.41D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.974356
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.150157307 2.75D-01 -3.34D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.983783
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.152985602 4.23D-02 -2.83D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.980984
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.153080363 3.58D-03 -9.48D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.981321
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.153080988 4.23D-04 -6.25D-07 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.981292
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.153080999 3.88D-05 -1.11D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.981294
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.153080999 2.44D-06 -6.50D-11 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.981294
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.153080999 3.36D-07 -3.98D-13 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.153080999094 3.36D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.36518273 -2.36486993 -0.96880516 1.27840924 1.51916051
|
||
3.50641630 4.76691391 7.72115670
|
||
|
||
2 B3u -1.06742589 1.30280301 3.29572916
|
||
|
||
3 B2u -1.06742589 1.30280301 3.29572916
|
||
|
||
4 B1g 3.50641630
|
||
|
||
5 B1u -26.36289644 -1.29186361 0.80690853 1.54323674 2.61037589
|
||
4.21999801 5.70546591 8.43496086
|
||
|
||
6 B2g -0.45133243 1.49986178 5.36941000
|
||
|
||
7 B3g -0.45133243 1.49986178 5.36941000
|
||
|
||
8 Au 4.21999801
|
||
|
||
E(LUMO) : 0.80690853 au (symmetry 5)
|
||
- E(HOMO) : -0.45133243 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 1.25824096 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.028 0.007
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.153080999094
|
||
@ Nuclear repulsion: 47.647058823529
|
||
@ Electronic energy: -245.800139822623
|
||
|
||
@ Final gradient norm: 0.000000335695
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:59:56 2019
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7077 -0.0021 -0.0184 0.1478 -0.3750 0.0000 0.1879
|
||
2 F :s 0.0053 0.6504 0.2086 0.5033 -1.6078 0.0000 0.5941
|
||
3 F :s -0.0019 -0.1771 0.2216 -0.3357 1.9823 -0.0000 -0.6457
|
||
4 F :pz -0.0026 -0.3294 0.6722 -0.6355 -0.3640 0.0000 -0.4653
|
||
5 F :pz 0.0020 0.1173 -0.1079 1.2024 0.3588 0.0000 0.6103
|
||
6 F :dxx -0.0007 -0.0055 0.0043 0.0043 -0.0808 -0.3381 0.2835
|
||
7 F :dyy -0.0007 -0.0055 0.0043 0.0043 -0.0808 0.3381 0.2835
|
||
8 F :dzz -0.0008 0.0211 -0.0228 0.0695 -0.1067 0.0000 -0.3409
|
||
|
||
Orbital 8
|
||
1 F :s 0.4077
|
||
2 F :s 2.9492
|
||
3 F :s -1.0025
|
||
4 F :pz -0.1119
|
||
5 F :pz 0.0232
|
||
6 F :dxx -0.5623
|
||
7 F :dyy -0.5623
|
||
8 F :dzz -0.5588
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.6872 -0.8986 0.2764
|
||
2 F :px -0.0843 1.0302 -0.1547
|
||
3 F :dxz -0.0400 0.0659 0.6118
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.6872 -0.8986 0.2764
|
||
2 F :py -0.0843 1.0302 -0.1547
|
||
3 F :dyz -0.0400 0.0659 0.6118
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.6762
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7079 0.0012 0.0403 -0.0079 0.6514 -0.0000 -0.0262
|
||
2 F :s 0.0049 0.6751 -0.3119 0.1281 2.5452 -0.0000 0.1115
|
||
3 F :s -0.0033 0.1283 -2.5315 -0.4160 -6.6773 0.0000 2.0918
|
||
4 F :pz -0.0038 0.2575 0.2747 -1.1541 -0.1065 -0.0000 -1.0882
|
||
5 F :pz 0.0026 -0.0706 1.8590 1.2310 2.2569 0.0000 -0.6024
|
||
6 F :dxx -0.0006 0.0037 0.0053 0.0163 0.1099 -0.3713 -0.2891
|
||
7 F :dyy -0.0006 0.0037 0.0053 0.0163 0.1099 0.3713 -0.2891
|
||
8 F :dzz 0.0002 -0.0122 0.0056 -0.1132 0.0992 0.0000 0.6658
|
||
|
||
Orbital 8
|
||
1 F :s 0.1846
|
||
2 F :s 2.2156
|
||
3 F :s 1.5291
|
||
4 F :pz 0.4758
|
||
5 F :pz -1.0961
|
||
6 F :dxx -0.6324
|
||
7 F :dyy -0.6324
|
||
8 F :dzz -0.7817
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7820 0.9139 -0.1548
|
||
2 F :px 0.1205 -1.5926 -0.2478
|
||
3 F :dxz 0.0052 0.0099 0.9350
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7820 0.9139 -0.1548
|
||
2 F :py 0.1205 -1.5926 -0.2478
|
||
3 F :dyz 0.0052 0.0099 0.9350
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.7427
|
||
|
||
Total CPU time used in SIRIUS : 0.06 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:59:56 2019
|
||
Host name : nazare089.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3652
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3629
|
||
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 : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -198.4970458884763502
|
||
Iter. 1: Coupled cluster CC2 energy : -198.4969785177883352
|
||
Iter. 2: Coupled cluster CC2 energy : -198.4979074415253990
|
||
Iter. 3: Coupled cluster CC2 energy : -198.4979669134341123
|
||
Iter. 4: Coupled cluster CC2 energy : -198.4979650130425171
|
||
Iter. 5: Coupled cluster CC2 energy : -198.4979651077644007
|
||
Iter. 6: Coupled cluster CC2 energy : -198.4979650992289919
|
||
|
||
CC2 energy converged to within 0.10D-07 is -198.497965099229
|
||
Final 2-norm of the CC vector function: 3.73153468D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.1530809991
|
||
|
||
Total MP2 energy: -198.4970458885
|
||
|
||
Total CC2 energy: -198.4979650992
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.4277440362 38.8508915231
|
||
2 1.5200684382 41.3631662963
|
||
3 1.6011965889 43.5707755773
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.070221063009285
|
||
@@ 1 2 -196.977896661065301
|
||
@@ 1 3 -196.896768510290030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.8509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6219 %
|
||
|
||
Double Excitation Contribution : 1.3781 %
|
||
|
||
||T1||/||T2|| : 8.4596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.696370 |
|
||
| 7 7 | 1 1 | 23 | | 0.696370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | 832 | 0.023584 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | 859 | -0.023584 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | 0.026416 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | -0.026416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.198617
|
||
|
||
Printed all double excitations greater than 0.023478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.3632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3246 %
|
||
|
||
Double Excitation Contribution : 2.6754 %
|
||
|
||
||T1||/||T2|| : 6.0313
|
||
|
||
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 | | 0.206425 |
|
||
| 5 5 | 1 1 | 15 | | 0.719599 |
|
||
| 6 6 | 1 1 | 21 | | 0.442112 |
|
||
| 7 7 | 1 1 | 23 | | 0.442112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.045984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.197306
|
||
|
||
Printed all double excitations greater than 0.032714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.5708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0956 %
|
||
|
||
Double Excitation Contribution : 2.9044 %
|
||
|
||
||T1||/||T2|| : 5.7819
|
||
|
||
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 | | -0.238010 |
|
||
| 3 3 | 1 1 | 13 | | -0.238010 |
|
||
| 5 5 | 1 1 | 15 | | 0.638483 |
|
||
| 6 6 | 1 1 | 21 | | -0.447611 |
|
||
| 7 7 | 1 1 | 23 | | -0.447611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.041596 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | 0.042147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.197074
|
||
|
||
Printed all double excitations greater than 0.034084
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2983825221 35.3307856615
|
||
2 1.3739741056 37.3877372812
|
||
3 1.4982493731 40.7694393344
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.199582577086488
|
||
@@ 1 2 -197.123990993658623
|
||
@@ 1 3 -196.999715726103688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.3308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1319 % / 0.1867 %
|
||
|
||
||T1||/||T2|| : 17.6877
|
||
|
||
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 | | -0.200039 |
|
||
| 3 3 | 1 1 | 13 | | -0.200039 |
|
||
| 5 5 | 1 1 | 15 | | -0.275961 |
|
||
| 6 6 | 1 1 | 21 | | 0.638105 |
|
||
| 7 7 | 1 1 | 23 | | 0.638105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.012335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199681
|
||
|
||
|
||
Printed all double excitations greater than 0.011289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1373 % / 0.3048 %
|
||
|
||
||T1||/||T2|| : 15.0077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.688142 |
|
||
| 7 7 | 1 1 | 23 | | 0.688142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.015670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.199557
|
||
|
||
|
||
Printed all double excitations greater than 0.013297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.7694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1937 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2184 % / 0.5879 %
|
||
|
||
||T1||/||T2|| : 11.0917
|
||
|
||
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 | | 0.276232 |
|
||
| 5 5 | 1 1 | 15 | | 0.895695 |
|
||
| 6 6 | 1 1 | 21 | | 0.212904 |
|
||
| 7 7 | 1 1 | 23 | | 0.212904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.022191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.199192
|
||
|
||
|
||
Printed all double excitations greater than 0.017959
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7638523829 20.7854806714
|
||
2 1.3179700585 35.8637896394
|
||
3 1.7329476584 47.1559045489
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.734112716307777
|
||
@@ 2 2 -197.179995040715710
|
||
@@ 2 3 -196.765017440813040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0668 %
|
||
|
||
Double Excitation Contribution : 1.9332 %
|
||
|
||
||T1||/||T2|| : 7.1223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.977163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.028966 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.027990 |
|
||
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | 0.028131 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.037378 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.035853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.198057
|
||
|
||
Printed all double excitations greater than 0.027808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7069 %
|
||
|
||
Double Excitation Contribution : 2.2931 %
|
||
|
||
||T1||/||T2|| : 6.5276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.970922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.031443 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.048570 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.042279 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.031544 |
|
||
| 5 5 6 5 | 4 2 1 1 | 16 16 | 301 | -0.030518 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.032311 |
|
||
| 4 5 7 1 | 1 1 1 2 | 19 7 | 798 | -0.031770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.197694
|
||
|
||
Printed all double excitations greater than 0.030286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.1559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3158 %
|
||
|
||
Double Excitation Contribution : 1.6842 %
|
||
|
||
||T1||/||T2|| : 7.6403
|
||
|
||
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 | | 0.980698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.026645 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.027101 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.046770 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.027387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.198309
|
||
|
||
Printed all double excitations greater than 0.025956
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7033107180 19.1380581668
|
||
2 1.2748869018 34.6914373084
|
||
3 1.7003396221 46.2685947443
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.794654381217555
|
||
@@ 2 2 -197.223078197456573
|
||
@@ 2 3 -196.797625477133607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1976 % / 0.4295 %
|
||
|
||
||T1||/||T2|| : 12.5877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.974163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.018159 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.017439 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.017922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.199372
|
||
|
||
|
||
Printed all double excitations greater than 0.015839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2395 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2350 % / 0.5255 %
|
||
|
||
||T1||/||T2|| : 11.4234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.969343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.019665 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.018832 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.021483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
|
||
Printed all single excitations greater than 0.199238
|
||
|
||
|
||
Printed all double excitations greater than 0.017441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.2686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1499 % / 0.3547 %
|
||
|
||
||T1||/||T2|| : 14.0416
|
||
|
||
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 | | 0.966613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | 0.015074 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.020687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.199495
|
||
|
||
|
||
Printed all double excitations greater than 0.014207
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7638523829 20.7854806714
|
||
2 1.3179700585 35.8637896394
|
||
3 1.7329476584 47.1559045489
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.734112716307777
|
||
@@ 3 2 -197.179995040715681
|
||
@@ 3 3 -196.765017440813040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0668 %
|
||
|
||
Double Excitation Contribution : 1.9332 %
|
||
|
||
||T1||/||T2|| : 7.1223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.977163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.037378 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.027990 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.028966 |
|
||
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | 0.028131 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.035853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.198057
|
||
|
||
Printed all double excitations greater than 0.027808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7069 %
|
||
|
||
Double Excitation Contribution : 2.2931 %
|
||
|
||
||T1||/||T2|| : 6.5276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.970922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.031544 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.032311 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.042279 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.048570 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.031443 |
|
||
| 5 5 7 5 | 6 3 1 1 | 19 17 | 323 | -0.030518 |
|
||
| 5 5 3 1 | 1 3 1 2 | 6 9 | 823 | -0.031770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.197694
|
||
|
||
Printed all double excitations greater than 0.030286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.1559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3158 %
|
||
|
||
Double Excitation Contribution : 1.6842 %
|
||
|
||
||T1||/||T2|| : 7.6403
|
||
|
||
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 | | 0.980698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.026645 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.027387 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.046770 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.027101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.198309
|
||
|
||
Printed all double excitations greater than 0.025956
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7033107180 19.1380581668
|
||
2 1.2748869018 34.6914373084
|
||
3 1.7003396221 46.2685947443
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.794654381217526
|
||
@@ 3 2 -197.223078197456545
|
||
@@ 3 3 -196.797625477133607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1976 % / 0.4295 %
|
||
|
||
||T1||/||T2|| : 12.5877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.974163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.018159 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.017922 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.017439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.199372
|
||
|
||
|
||
Printed all double excitations greater than 0.015839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2395 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2350 % / 0.5255 %
|
||
|
||
||T1||/||T2|| : 11.4234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.969343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.021483 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.019665 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.018832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
|
||
Printed all single excitations greater than 0.199238
|
||
|
||
|
||
Printed all double excitations greater than 0.017441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.2686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1499 % / 0.3547 %
|
||
|
||
||T1||/||T2|| : 14.0416
|
||
|
||
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 | | 0.966613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | 0.015074 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.020687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.199495
|
||
|
||
|
||
Printed all double excitations greater than 0.014207
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.4160075214 38.5315247080
|
||
2 1.4277438765 38.8508871779
|
||
3 1.7938168083 48.8122383731
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.081957577864472
|
||
@@ 4 2 -197.070221222691828
|
||
@@ 4 3 -196.704148290921751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5637 %
|
||
|
||
Double Excitation Contribution : 1.4363 %
|
||
|
||
||T1||/||T2|| : 8.2838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.693272 |
|
||
| 7 6 | 1 1 | 8 | | -0.693266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009966 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.004847 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005356 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008996 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008996 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.005850 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.005850 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.009966 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.008996 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.008996 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.008934 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.010288 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.010288 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004848 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005356 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005850 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.005850 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.010288 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.008934 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010288 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006251 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.006251 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.006742 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.006251 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006251 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.006742 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.006742 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.006742 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.004880 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.004880 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.005911 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.018060 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.014720 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.018060 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.004880 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.012215 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.010216 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.008843 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.005490 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.005911 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.010186 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.005911 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004880 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.008843 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005490 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.010186 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005911 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.018060 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.012215 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.014720 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.018060 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.010216 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.006094 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005919 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005919 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.005545 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.005545 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006094 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005919 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.005546 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005919 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.005546 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.005936 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.005936 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.005936 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.005936 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.007945 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013234 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.012974 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.017529 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011276 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.022902 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.011045 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006938 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014386 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.019414 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013066 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.019413 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014386 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.012975 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013066 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.011046 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.006938 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014386 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.017528 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011276 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.007946 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.022902 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013235 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014386 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.008804 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.008037 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.009745 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.012239 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.009681 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.007860 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.010369 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.007706 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.008804 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.016852 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.008037 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.012239 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.008487 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.010369 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.016853 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.007706 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.012240 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.009681 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.007860 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.012240 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.009745 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.008487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.198558
|
||
|
||
Printed all double excitations greater than 0.004794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.8509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4324 %
|
||
|
||
Double Excitation Contribution : 1.5676 %
|
||
|
||
||T1||/||T2|| : 7.9241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.695700 |
|
||
| 7 6 | 1 1 | 8 | | 0.695702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010025 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005385 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008662 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009006 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.005843 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.005485 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010025 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009006 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008662 |
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 201 | 0.006104 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.009005 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010343 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.007500 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005385 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005485 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.005843 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.007500 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.009005 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010343 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.006282 |
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.012967 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.010491 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.006607 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.006777 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.010489 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | 0.006607 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006282 |
|
||
| 5 5 7 6 | 1 3 1 1 | 14 15 | 280 | -0.005613 |
|
||
| 5 5 7 6 | 2 3 1 1 | 15 15 | 281 | -0.007317 |
|
||
| 5 5 7 6 | 1 4 1 1 | 14 16 | 299 | -0.007317 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.006777 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.022408 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.015362 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.018053 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012192 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.010300 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.008914 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.005524 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010259 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005943 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.008914 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005524 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.010259 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005943 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.018053 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.012192 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.015362 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.022408 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.010300 |
|
||
| 7 6 1 1 | 1 1 1 1 | 1 1 | 626 | 0.005377 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.006129 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.005952 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005576 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006129 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005952 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.005576 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.005976 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.005976 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.008275 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013567 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.013336 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.016780 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011193 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.023563 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.011368 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.007120 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014637 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.020436 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013420 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.020435 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.017651 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.013336 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.013420 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011368 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007120 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.017651 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.016779 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011193 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.008275 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.023563 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013566 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014637 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.009391 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008524 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006945 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.014679 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010840 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.008621 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.010847 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.008310 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.009391 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.017961 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.008524 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.012557 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009062 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.010846 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.017962 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.008310 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.014679 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.010840 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008621 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.012557 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.006945 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.009061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.198426
|
||
|
||
Printed all double excitations greater than 0.005008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.8122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1225 %
|
||
|
||
Double Excitation Contribution : 2.8775 %
|
||
|
||
||T1||/||T2|| : 5.8097
|
||
|
||
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 | | 0.692447 |
|
||
| 3 2 | 1 1 | 3 | | 0.692802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.037103 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.040904 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.042844 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.040879 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.037087 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.042829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.197102
|
||
|
||
Printed all double excitations greater than 0.033926
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3739746242 37.3877513928
|
||
2 1.4169436926 38.5569992241
|
||
3 1.7686152854 48.1264700508
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.123990475068837
|
||
@@ 4 2 -197.081021406595056
|
||
@@ 4 3 -196.729349813822211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1372 % / 0.3048 %
|
||
|
||
||T1||/||T2|| : 15.0079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.688142 |
|
||
| 7 6 | 1 1 | 8 | | 0.688140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004899 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.003589 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.003216 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.003102 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.007181 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002828 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004448 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005675 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002753 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004177 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.002930 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004899 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005675 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002753 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004177 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002828 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004448 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004891 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.002918 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003668 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002795 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005045 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.003589 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.003216 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003102 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.007182 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.002930 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002795 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005045 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004891 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.002918 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003668 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003077 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003077 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003325 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004003 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003325 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004848 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.005596 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004997 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.005596 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004848 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004997 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.008890 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007184 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005954 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006781 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.009328 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005643 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.004998 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003362 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004321 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003147 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002706 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002969 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004990 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002913 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003362 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004321 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003147 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002706 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002970 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.004991 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002913 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006781 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.009328 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005643 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007184 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.008890 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005954 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.004998 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.002664 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003002 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002895 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.002721 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.002664 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003002 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002895 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.002721 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.002918 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.002845 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.002918 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.005032 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003591 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006228 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003777 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.006074 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007818 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005203 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.010478 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010673 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003674 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005154 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003265 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005342 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.009642 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006350 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.009642 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006854 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003777 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.006074 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006350 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003674 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005154 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003265 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006854 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007818 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005203 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.005032 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003591 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.010478 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010673 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006228 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005342 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003730 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003464 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003944 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.005570 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.002979 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004258 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004933 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.004630 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003326 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003164 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003730 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.007166 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.003464 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.004317 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003274 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.004629 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.007166 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003326 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003164 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.005569 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004258 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004933 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.004317 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003944 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003274 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.002979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.199557
|
||
|
||
|
||
Printed all double excitations greater than 0.002659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1631 % / 0.3709 %
|
||
|
||
||T1||/||T2|| : 13.6477
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.696566 |
|
||
| 7 6 | 1 1 | 8 | | 0.696570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | -0.005009 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.003956 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.003839 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.003440 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.008465 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | -0.004312 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.006096 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004312 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005009 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.006096 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004312 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004312 |
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 201 | -0.003049 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005052 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.002997 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003748 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.003748 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.003956 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.003839 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.003440 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.008465 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | -0.003748 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.005052 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.002997 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003748 |
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.006438 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.005229 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | (+) 298 | -0.004783 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.003297 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.005229 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | 0.003297 |
|
||
| 5 5 7 6 | 2 3 1 1 | 15 15 | (-) 281 | -0.003655 |
|
||
| 5 5 7 6 | 1 4 1 1 | 14 16 | (-) 299 | -0.003655 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005435 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.007030 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005431 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | -0.007030 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | 0.005435 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | 0.005431 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | (-) 528 | 0.002970 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011247 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007719 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006387 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006904 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.010099 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005816 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.005134 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003457 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004443 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003231 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | (-) 526 | -0.002970 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003047 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.005119 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002970 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003457 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.004444 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003231 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.003047 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005119 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.002970 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006905 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | 0.010099 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | -0.005816 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | -0.007719 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011247 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | 0.006387 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.005134 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003063 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | -0.003063 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.005451 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003999 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006655 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | 0.004120 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.006525 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | -0.007926 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | 0.005441 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.011315 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011519 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003995 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.005555 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.003489 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005717 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | -0.010653 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | 0.006801 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.010653 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.008752 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.004120 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.006525 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006801 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003995 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005555 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003489 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.008752 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007926 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005441 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | -0.005451 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.003999 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.011314 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.011519 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006655 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005717 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.004436 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.004048 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003073 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.007296 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003925 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005199 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005800 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.005220 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003919 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003884 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.004436 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.008490 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.004048 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.005043 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003951 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.005220 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.008490 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.003919 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.003884 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.007296 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005199 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | 0.005800 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | -0.005043 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | 0.003073 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.003951 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.003925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199465
|
||
|
||
|
||
Printed all double excitations greater than 0.002923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.1265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9071 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3575 % / 0.7354 %
|
||
|
||
||T1||/||T2|| : 9.5133
|
||
|
||
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 | | 0.688448 |
|
||
| 3 2 | 1 1 | 3 | | 0.688441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.021338 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.021338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198904
|
||
|
||
|
||
Printed all double excitations greater than 0.020908
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
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 1.2121133670 32.9832825368
|
||
2 1.2693368523 34.5404127793
|
||
3 1.3242962249 36.0359333824
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.285851732179481
|
||
@@ 5 2 -197.228628246945846
|
||
@@ 5 3 -197.173668874372595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4865 %
|
||
|
||
Double Excitation Contribution : 1.5135 %
|
||
|
||
||T1||/||T2|| : 8.0666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.700088 |
|
||
| 3 7 | 1 1 | 24 | | -0.700088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 3 1 2 | 4 8 | 179 | -0.024654 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 8 | 181 | 0.024654 |
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | 0.025577 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.036661 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.036661 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.025577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.198481
|
||
|
||
Printed all double excitations greater than 0.024605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9579 %
|
||
|
||
Double Excitation Contribution : 2.0421 %
|
||
|
||
||T1||/||T2|| : 6.9260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.336036 |
|
||
| 3 7 | 1 1 | 24 | | 0.336036 |
|
||
| 5 1 | 1 2 | 7 | | 0.852110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.032262 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 8 | 179 | -0.028805 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 8 | 181 | -0.028805 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.056068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.197947
|
||
|
||
Printed all double excitations greater than 0.028580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.0359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9591 %
|
||
|
||
Double Excitation Contribution : 2.0409 %
|
||
|
||
||T1||/||T2|| : 6.9280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.601277 |
|
||
| 3 7 | 1 1 | 24 | | 0.601277 |
|
||
| 5 1 | 1 2 | 7 | | -0.467638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.030890 |
|
||
| 6 1 2 1 | 2 3 1 2 | 14 8 | 189 | -0.028944 |
|
||
| 7 1 3 1 | 2 3 1 2 | 16 8 | 191 | -0.028944 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.034561 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.034561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.197949
|
||
|
||
Printed all double excitations greater than 0.028572
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
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 1.1163194647 30.3765978559
|
||
2 1.1711354567 31.8682168745
|
||
3 1.2048340261 32.7852015922
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.381645634497289
|
||
@@ 5 2 -197.326829642518135
|
||
@@ 5 3 -197.293131073175033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1478 % / 0.2679 %
|
||
|
||
||T1||/||T2|| : 15.4788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.684296 |
|
||
| 3 7 | 1 1 | 24 | | 0.684296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013174 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.013174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.199584
|
||
|
||
|
||
Printed all double excitations greater than 0.012894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1643 % / 0.3355 %
|
||
|
||
||T1||/||T2|| : 14.1099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.701044 |
|
||
| 3 7 | 1 1 | 24 | | 0.701044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.014320 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014330 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | 0.014320 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199500
|
||
|
||
|
||
Printed all double excitations greater than 0.014139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2238 % / 0.4229 %
|
||
|
||
||T1||/||T2|| : 12.3943
|
||
|
||
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 | | 0.960407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 2 2 2 | 10 7 | (+) 160 | 0.017359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
|
||
Printed all single excitations greater than 0.199352
|
||
|
||
|
||
Printed all double excitations greater than 0.016084
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1905265918 32.3958765026
|
||
2 1.3365574445 36.3695781411
|
||
3 1.4147804052 38.4981331790
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.307438507395744
|
||
@@ 6 2 -197.161407654725906
|
||
@@ 6 3 -197.083184694016154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1223 %
|
||
|
||
Double Excitation Contribution : 1.8777 %
|
||
|
||
||T1||/||T2|| : 7.2288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.969573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.034585 |
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.037946 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.036788 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.029782 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.028529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.198113
|
||
|
||
Printed all double excitations greater than 0.027406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2856 %
|
||
|
||
Double Excitation Contribution : 2.7144 %
|
||
|
||
||T1||/||T2|| : 5.9867
|
||
|
||
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 | 5 | | 0.947433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.042260 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.051966 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.047634 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.042450 |
|
||
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.033242 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.038151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.197267
|
||
|
||
Printed all double excitations greater than 0.032951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9555 %
|
||
|
||
Double Excitation Contribution : 2.0445 %
|
||
|
||
||T1||/||T2|| : 6.9218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.967960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 2 1 1 | 14 6 | 139 | -0.032793 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.034341 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.031960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.197945
|
||
|
||
Printed all double excitations greater than 0.028597
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1794500253 32.0944677936
|
||
2 1.2764967640 34.7352438867
|
||
3 1.3723941543 37.3447446214
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.318515073976954
|
||
@@ 6 2 -197.221468335277365
|
||
@@ 6 3 -197.125570944884970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4437 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1586 % / 0.3977 %
|
||
|
||
||T1||/||T2|| : 13.3700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.959278 |
|
||
| 5 2 | 1 1 | 5 | | 0.269143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 1 2 1 1 | 13 6 | (-) 138 | -0.016903 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.016997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199443
|
||
|
||
|
||
Printed all double excitations greater than 0.014917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1900 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2537 % / 0.5563 %
|
||
|
||
||T1||/||T2|| : 11.0658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | -0.235699 |
|
||
| 1 6 | 2 1 | 15 | | 0.328494 |
|
||
| 5 2 | 1 1 | 5 | | 0.884854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.019211 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.023041 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.024265 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.018061 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.019208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.199188
|
||
|
||
|
||
Printed all double excitations greater than 0.018000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2462 % / 0.4783 %
|
||
|
||
||T1||/||T2|| : 11.7064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.924299 |
|
||
| 5 2 | 1 1 | 5 | | -0.277487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | -0.020126 |
|
||
| 2 1 5 1 | 2 2 1 2 | 13 7 | (+) 602 | 0.017188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.199274
|
||
|
||
|
||
Printed all double excitations greater than 0.017023
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1905265918 32.3958765026
|
||
2 1.3365574445 36.3695781411
|
||
3 1.4147804052 38.4981331790
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.307438507395744
|
||
@@ 7 2 -197.161407654725906
|
||
@@ 7 3 -197.083184694016154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1223 %
|
||
|
||
Double Excitation Contribution : 1.8777 %
|
||
|
||
||T1||/||T2|| : 7.2288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.969573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.034585 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.037946 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.028529 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.029782 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.036788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.198113
|
||
|
||
Printed all double excitations greater than 0.027406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2856 %
|
||
|
||
Double Excitation Contribution : 2.7144 %
|
||
|
||
||T1||/||T2|| : 5.9867
|
||
|
||
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 | 6 | | 0.947433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.042260 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.051966 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.047634 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.042450 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.038151 |
|
||
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.033242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.197267
|
||
|
||
Printed all double excitations greater than 0.032951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9555 %
|
||
|
||
Double Excitation Contribution : 2.0445 %
|
||
|
||
||T1||/||T2|| : 6.9218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.967960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 3 | 1 1 1 1 | 15 6 | 140 | -0.032793 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.034341 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.031960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.197945
|
||
|
||
Printed all double excitations greater than 0.028597
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1794500253 32.0944677936
|
||
2 1.2764967640 34.7352438867
|
||
3 1.3723941543 37.3447446214
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.318515073976954
|
||
@@ 7 2 -197.221468335277365
|
||
@@ 7 3 -197.125570944884970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4437 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1586 % / 0.3977 %
|
||
|
||
||T1||/||T2|| : 13.3700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.959278 |
|
||
| 5 3 | 1 1 | 6 | | 0.269143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 1 1 1 | 14 6 | (-) 139 | -0.016903 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.016997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199443
|
||
|
||
|
||
Printed all double excitations greater than 0.014917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1900 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2537 % / 0.5563 %
|
||
|
||
||T1||/||T2|| : 11.0658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | -0.235699 |
|
||
| 1 7 | 2 1 | 16 | | 0.328494 |
|
||
| 5 3 | 1 1 | 6 | | 0.884854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.019211 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.023041 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.024265 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.019208 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.018061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.199188
|
||
|
||
|
||
Printed all double excitations greater than 0.018000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2462 % / 0.4783 %
|
||
|
||
||T1||/||T2|| : 11.7064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.924299 |
|
||
| 5 3 | 1 1 | 6 | | -0.277487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | -0.020126 |
|
||
| 1 1 7 1 | 4 3 1 2 | 18 8 | (+) 835 | 0.017188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.199274
|
||
|
||
|
||
Printed all double excitations greater than 0.017023
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2086030698 32.8877624906
|
||
2 1.2121132417 32.9832791265
|
||
3 2.0072032333 54.6187783679
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.289362029395505
|
||
@@ 8 2 -197.285851857505349
|
||
@@ 8 3 -196.490761865960934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5319 %
|
||
|
||
Double Excitation Contribution : 1.4681 %
|
||
|
||
||T1||/||T2|| : 8.1923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.699724 |
|
||
| 3 6 | 1 1 | 8 | | 0.699726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024440 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.024440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.198526
|
||
|
||
Printed all double excitations greater than 0.024233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4865 %
|
||
|
||
Double Excitation Contribution : 1.5135 %
|
||
|
||
||T1||/||T2|| : 8.0666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.700118 |
|
||
| 3 6 | 1 1 | 8 | | 0.700057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024653 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.024655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.198481
|
||
|
||
Printed all double excitations greater than 0.024605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 54.6188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0894 %
|
||
|
||
Double Excitation Contribution : 2.9106 %
|
||
|
||
||T1||/||T2|| : 5.7756
|
||
|
||
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 | 5 | | -0.695279 |
|
||
| 7 2 | 1 1 | 3 | | 0.695632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.039985 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.039964 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.039476 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.039454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.197068
|
||
|
||
Printed all double excitations greater than 0.034121
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1711356729 31.8682227585
|
||
2 1.2099182868 32.9235513648
|
||
3 1.9824087796 53.9440869632
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.326829426282558
|
||
@@ 8 2 -197.288046812429030
|
||
@@ 8 3 -196.515556319619321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1643 % / 0.3354 %
|
||
|
||
||T1||/||T2|| : 14.1099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.701044 |
|
||
| 3 6 | 1 1 | 8 | | 0.701043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.006715 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.006714 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.003855 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.004311 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003855 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004311 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003599 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005737 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005737 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003530 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.003977 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003529 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.003976 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003599 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.004021 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.004594 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.011848 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.011848 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.008038 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008061 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.008038 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.008062 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.004165 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004165 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.004022 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.004594 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008100 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006613 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004580 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.004006 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004697 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.005469 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006613 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008100 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004696 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.004006 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006826 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006826 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.004042 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.003799 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.004042 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.003799 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.009453 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007658 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004184 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.004801 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.007657 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003312 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.009454 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.006960 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.006133 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.006132 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011402 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006959 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006891 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005565 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005796 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005487 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006890 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005564 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005796 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004801 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004011 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004011 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.004302 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.005635 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.004180 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011643 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.004988 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004455 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006294 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004336 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003013 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005028 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.005528 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004303 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003852 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003059 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003304 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003080 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003359 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003170 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003489 |
|
||
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.002902 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005103 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.003855 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004302 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.005636 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004179 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011643 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.004988 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.006294 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004336 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004454 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.005527 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004303 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003852 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003013 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005027 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003059 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003080 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003304 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003170 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003489 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003359 |
|
||
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.002902 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.003855 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.005469 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004580 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.002870 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.008947 |
|
||
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.002870 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.003312 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.006302 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005488 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011402 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.006620 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005224 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004185 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.002973 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.002870 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.005032 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003014 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.002870 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005033 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003014 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.006620 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005225 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.006303 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.008948 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.002973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.199500
|
||
|
||
|
||
Printed all double excitations greater than 0.002828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4424 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1855 % / 0.3721 %
|
||
|
||
||T1||/||T2|| : 13.3539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.702970 |
|
||
| 3 6 | 1 1 | 8 | | -0.702969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.006944 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.006944 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.004023 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.004628 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.004023 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004628 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003708 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005938 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005938 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003684 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004241 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003684 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004241 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003708 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.004298 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.004851 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.012284 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012284 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.008602 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008642 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.008602 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.008642 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.004379 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004379 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.004298 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.004851 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008445 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006868 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.004689 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | -0.004228 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.005006 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.005810 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006868 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008445 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.005006 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.004228 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007041 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007041 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.004310 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | 0.004118 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.004310 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.004118 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.011274 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008372 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004881 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005306 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.008371 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003826 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011274 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.003042 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.007704 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.003042 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.004558 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004558 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.012272 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007704 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007114 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005988 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.006008 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005688 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007114 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005988 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006008 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005306 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004312 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004312 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.004469 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.005845 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.004331 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.012074 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005047 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004401 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006501 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004401 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.003893 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.005639 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004368 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003893 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003085 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003335 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003399 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.003198 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003399 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.004680 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.003579 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.003630 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.005731 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.004407 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.004349 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003219 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004469 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.005845 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004331 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.012074 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005047 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.006501 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004401 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004401 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.005639 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.004368 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.003893 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.003893 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003085 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003335 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003198 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003399 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003399 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.003576 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004405 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003219 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.005810 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004689 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.009308 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.003826 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.008159 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005688 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.012272 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.006162 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005257 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.004881 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.003017 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.005111 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.003042 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005112 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003042 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.006162 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005257 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008160 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.009308 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
|
||
Printed all single excitations greater than 0.199442
|
||
|
||
|
||
Printed all double excitations greater than 0.002987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 53.9441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3494 % / 0.7334 %
|
||
|
||
||T1||/||T2|| : 9.5579
|
||
|
||
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 | 5 | | 0.700191 |
|
||
| 7 2 | 1 1 | 3 | | 0.700215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.006613 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.006612 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.005010 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.010687 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.005009 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.010685 |
|
||
| 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | 0.005121 |
|
||
| 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.005120 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005871 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005872 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.004733 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.008732 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.004733 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.008731 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.009978 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.008647 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012475 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012473 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.019618 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.020329 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.019620 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.020331 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.006727 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.006728 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.009979 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.008649 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.007274 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.007697 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.012463 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.010385 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.012574 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.007697 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.007273 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.010385 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.012464 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006113 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006112 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.008973 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.011085 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.008972 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.011084 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.009181 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.009693 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.008334 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.009086 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.009691 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.008038 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.009183 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.017005 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.019914 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.019914 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.016098 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.017002 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006290 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005496 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006898 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005967 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006290 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005496 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006898 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.009087 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.010389 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.010388 |
|
||
| 5 3 2 1 | 1 1 1 1 | 5 1 | (-) 280 | -0.005266 |
|
||
| 1 3 6 1 | 1 1 1 1 | 14 1 | (-) 289 | 0.005438 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.005073 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.005719 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.004522 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.012329 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005800 |
|
||
| 5 2 3 1 | 5 1 1 1 | 10 1 | (-) 646 | -0.005267 |
|
||
| 3 2 5 1 | 2 1 1 1 | 13 1 | (-) 649 | 0.005438 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.005073 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.005721 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004522 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.012328 |
|
||
| 5 1 3 2 | 2 4 1 1 | 7 8 | (+) 776 | 0.004432 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005802 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 1056 | 0.008156 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 1066 | -0.009766 |
|
||
| 7 1 2 1 | 1 5 1 2 | 3 10 | (+) 1099 | -0.004554 |
|
||
| 7 1 2 1 | 1 5 1 2 | 3 10 | (-) 1099 | 0.006386 |
|
||
| 6 1 3 1 | 2 1 1 2 | 6 6 | (-) 1058 | 0.006786 |
|
||
| 6 1 3 1 | 1 2 1 2 | 5 7 | (-) 1068 | -0.007613 |
|
||
| 3 1 6 1 | 1 1 1 2 | 8 6 | (-) 1060 | 0.007013 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.012573 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (-) 1104 | 0.006786 |
|
||
| 2 1 7 1 | 1 5 1 1 | 10 5 | (+) 1051 | -0.004554 |
|
||
| 2 1 7 1 | 1 5 1 1 | 10 5 | (-) 1051 | 0.006387 |
|
||
| 2 1 7 1 | 1 5 1 2 | 10 10 | (-) 1106 | 0.008156 |
|
||
| 8 2 1 2 | 1 1 1 1 | 1 11 | (-) 1108 | 0.007013 |
|
||
| 4 2 5 2 | 1 1 1 1 | 7 11 | (-) 1114 | -0.007613 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (-) 1116 | -0.009766 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.008037 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005967 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.016104 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.008335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.198914
|
||
|
||
|
||
Printed all double excitations greater than 0.004162
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.4979650992289919
|
||
Iter. 1: Coupled cluster CCSD energy : -198.5027702972151928
|
||
Iter. 2: Coupled cluster CCSD energy : -198.5061208597365976
|
||
Iter. 3: Coupled cluster CCSD energy : -198.5061530380820614
|
||
Iter. 4: Coupled cluster CCSD energy : -198.5061837463941004
|
||
Iter. 5: Coupled cluster CCSD energy : -198.5061853342041900
|
||
Iter. 6: Coupled cluster CCSD energy : -198.5061846992764174
|
||
Iter. 7: Coupled cluster CCSD energy : -198.5061846521868461
|
||
Iter. 8: Coupled cluster CCSD energy : -198.5061846401128207
|
||
Iter. 9: Coupled cluster CCSD energy : -198.5061846379384178
|
||
|
||
CCSD energy converged to within 0.10D-07 is -198.506184637938
|
||
Final 2-norm of the CC vector function: 1.06702114D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.1530809991
|
||
|
||
Total RSTAR energy: -198.4979650992
|
||
|
||
Total CCSD energy: -198.5061846379
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
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 1.4239324462 38.7471728817
|
||
2 1.4996708652 40.8081201006
|
||
3 1.5963920580 43.4400376406
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.082252191769498
|
||
@@ 1 2 -197.006513772770546
|
||
@@ 1 3 -196.909792579914040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.7472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9618 %
|
||
|
||
Double Excitation Contribution : 2.0382 %
|
||
|
||
||T1||/||T2|| : 6.9328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.692863 |
|
||
| 7 7 | 1 1 | 23 | | 0.692863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.034622 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.034622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.197951
|
||
|
||
Printed all double excitations greater than 0.028553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.8081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4251 %
|
||
|
||
Double Excitation Contribution : 7.5749 %
|
||
|
||
||T1||/||T2|| : 3.4931
|
||
|
||
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 | | 0.759979 |
|
||
| 6 6 | 1 1 | 21 | | 0.383812 |
|
||
| 7 7 | 1 1 | 23 | | 0.383812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.121609 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.081363 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.121609 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.081363 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.066228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.192276
|
||
|
||
Printed all double excitations greater than 0.055045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.4400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4999 %
|
||
|
||
Double Excitation Contribution : 4.5001 %
|
||
|
||
||T1||/||T2|| : 4.6067
|
||
|
||
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 | | -0.222599 |
|
||
| 2 2 | 1 1 | 11 | | -0.233350 |
|
||
| 3 3 | 1 1 | 13 | | -0.233350 |
|
||
| 5 5 | 1 1 | 15 | | 0.520422 |
|
||
| 6 6 | 1 1 | 21 | | -0.502352 |
|
||
| 7 7 | 1 1 | 23 | | -0.502352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.072733 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.072733 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.043154 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | 0.043772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.195448
|
||
|
||
Printed all double excitations greater than 0.042427
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
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 1.2955003624 35.2523581054
|
||
2 1.3716647084 37.3248953889
|
||
3 1.4906369552 40.5622949059
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.210684275538000
|
||
@@ 1 2 -197.134519929488732
|
||
@@ 1 3 -197.015547682725355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1373 % / 0.2077 %
|
||
|
||
||T1||/||T2|| : 16.9946
|
||
|
||
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 | | -0.205677 |
|
||
| 3 3 | 1 1 | 13 | | -0.205677 |
|
||
| 5 5 | 1 1 | 15 | | -0.277164 |
|
||
| 6 6 | 1 1 | 21 | | 0.635813 |
|
||
| 7 7 | 1 1 | 23 | | 0.635813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.013835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199655
|
||
|
||
|
||
Printed all double excitations greater than 0.011748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1158 % / 0.3673 %
|
||
|
||
||T1||/||T2|| : 14.3530
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.686114 |
|
||
| 7 7 | 1 1 | 23 | | 0.686114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.199516
|
||
|
||
|
||
Printed all double excitations greater than 0.013901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.5623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1904 % / 0.7973 %
|
||
|
||
||T1||/||T2|| : 10.0125
|
||
|
||
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 | | 0.278796 |
|
||
| 5 5 | 1 1 | 15 | | 0.892675 |
|
||
| 6 6 | 1 1 | 21 | | 0.213224 |
|
||
| 7 7 | 1 1 | 23 | | 0.213224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.026929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199010
|
||
|
||
|
||
Printed all double excitations greater than 0.019876
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.7646311700 20.8066725464
|
||
2 1.3137939558 35.7501521033
|
||
3 1.7273244949 47.0028904862
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.741553467914883
|
||
@@ 2 2 -197.192390682163904
|
||
@@ 2 3 -196.778860143029391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7544 %
|
||
|
||
Double Excitation Contribution : 2.2456 %
|
||
|
||
||T1||/||T2|| : 6.5978
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.975152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.032038 |
|
||
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | 0.030241 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.047030 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.036131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.197742
|
||
|
||
Printed all double excitations greater than 0.029971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8687 %
|
||
|
||
Double Excitation Contribution : 3.1313 %
|
||
|
||
||T1||/||T2|| : 5.5620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.966502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.036022 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.065985 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.048384 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.043285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.196844
|
||
|
||
Printed all double excitations greater than 0.035391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.0029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8008 %
|
||
|
||
Double Excitation Contribution : 2.1992 %
|
||
|
||
||T1||/||T2|| : 6.6686
|
||
|
||
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 | | 0.976542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | -0.032556 |
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.033800 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.053105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.197789
|
||
|
||
Printed all double excitations greater than 0.029660
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.7033114129 19.1380770755
|
||
2 1.2691535340 34.5354244339
|
||
3 1.6945043207 46.1098081173
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.802873225045261
|
||
@@ 2 2 -197.237031103981110
|
||
@@ 2 3 -196.811680317189968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3259 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1679 % / 0.5062 %
|
||
|
||
||T1||/||T2|| : 12.1388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.972794 |
|
||
| 5 6 | 2 1 | 14 | | -0.202356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.021443 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.020665 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.018736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199325
|
||
|
||
|
||
Printed all double excitations greater than 0.016420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2104 % / 0.7387 %
|
||
|
||
||T1||/||T2|| : 10.2159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.967015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.026281 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.020702 |
|
||
| 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.020303 |
|
||
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.020382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.199049
|
||
|
||
|
||
Printed all double excitations greater than 0.019484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.1098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1326 % / 0.4813 %
|
||
|
||
||T1||/||T2|| : 12.7235
|
||
|
||
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 | | 0.962688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | 0.016530 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.023043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
|
||
Printed all single excitations greater than 0.199385
|
||
|
||
|
||
Printed all double excitations greater than 0.015671
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.7646311700 20.8066725464
|
||
2 1.3137939558 35.7501521033
|
||
3 1.7273244949 47.0028904862
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.741553467914883
|
||
@@ 3 2 -197.192390682163904
|
||
@@ 3 3 -196.778860143029362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7544 %
|
||
|
||
Double Excitation Contribution : 2.2456 %
|
||
|
||
||T1||/||T2|| : 6.5978
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.975152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.047030 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.032038 |
|
||
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | 0.030241 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.036131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.197742
|
||
|
||
Printed all double excitations greater than 0.029971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8687 %
|
||
|
||
Double Excitation Contribution : 3.1313 %
|
||
|
||
||T1||/||T2|| : 5.5620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.966502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.043285 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.048384 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.065985 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.036022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.196844
|
||
|
||
Printed all double excitations greater than 0.035391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.0029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8008 %
|
||
|
||
Double Excitation Contribution : 2.1992 %
|
||
|
||
||T1||/||T2|| : 6.6686
|
||
|
||
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 | | 0.976542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | -0.032556 |
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.033800 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.053105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.197789
|
||
|
||
Printed all double excitations greater than 0.029660
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.7033114129 19.1380770755
|
||
2 1.2691535340 34.5354244339
|
||
3 1.6945043207 46.1098081173
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.802873225045289
|
||
@@ 3 2 -197.237031103981138
|
||
@@ 3 3 -196.811680317189968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3259 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1679 % / 0.5062 %
|
||
|
||
||T1||/||T2|| : 12.1388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.972794 |
|
||
| 5 7 | 2 1 | 15 | | -0.202356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.021443 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.018736 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.020665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199325
|
||
|
||
|
||
Printed all double excitations greater than 0.016420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2104 % / 0.7387 %
|
||
|
||
||T1||/||T2|| : 10.2159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.967015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.020702 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.026281 |
|
||
| 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.020303 |
|
||
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.020382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.199049
|
||
|
||
|
||
Printed all double excitations greater than 0.019484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.1098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1326 % / 0.4813 %
|
||
|
||
||T1||/||T2|| : 12.7235
|
||
|
||
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 | | 0.962688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | 0.016530 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.023043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
|
||
Printed all single excitations greater than 0.199385
|
||
|
||
|
||
Printed all double excitations greater than 0.015671
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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 1.4139632688 38.4758977648
|
||
2 1.4239331325 38.7471915567
|
||
3 1.6971503471 46.1818101563
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.092221369187314
|
||
@@ 4 2 -197.082251505476108
|
||
@@ 4 3 -196.809034290862940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2694 %
|
||
|
||
Double Excitation Contribution : 1.7306 %
|
||
|
||
||T1||/||T2|| : 7.5355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.690718 |
|
||
| 7 6 | 1 1 | 8 | | -0.690718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.011271 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005621 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005734 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009907 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009907 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005562 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005562 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006596 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006596 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.011271 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009907 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009907 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.012689 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011690 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011690 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005621 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005734 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005562 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005562 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006596 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006596 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011690 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.012689 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011690 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007509 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007509 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007691 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007509 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007509 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007691 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007691 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007691 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006235 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006775 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006235 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006775 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007694 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023640 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.017903 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023640 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006235 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.013486 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.013907 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.009580 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.006461 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007694 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012360 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007694 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006235 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.009580 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.006461 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012360 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007694 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023640 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.013486 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.017903 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023640 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.013907 |
|
||
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.005294 |
|
||
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.005294 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | 0.006075 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007409 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.007098 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.007098 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.006855 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006746 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006746 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | -0.006075 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007409 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.007098 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006746 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.006855 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.007098 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006746 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007648 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007648 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007648 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007648 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.008113 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.012719 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.012652 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.017303 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.010271 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.022019 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.011105 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006884 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013703 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.021040 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.012432 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.021040 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013703 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.012652 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.012432 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.011105 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.006884 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013703 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.017303 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.010271 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.008113 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.022019 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.012719 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013703 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.008098 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.008384 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.006388 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.008309 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.009445 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.014456 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.008098 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.016629 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.008384 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.008309 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.007525 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.014456 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.016629 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.008309 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.009445 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.008309 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.006388 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.007525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.198262
|
||
|
||
Printed all double excitations greater than 0.005262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.7472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5730 %
|
||
|
||
Double Excitation Contribution : 2.4270 %
|
||
|
||
||T1||/||T2|| : 6.3405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.691487 |
|
||
| 7 6 | 1 1 | 8 | | 0.691487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.054161 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.034554 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.034554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.197558
|
||
|
||
Printed all double excitations greater than 0.031158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.1818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9176 %
|
||
|
||
Double Excitation Contribution : 99.0824 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.043501 |
|
||
| 3 2 | 1 1 | 3 | | -0.043501 |
|
||
| 6 7 | 1 1 | 10 | | 0.051399 |
|
||
| 7 6 | 1 1 | 8 | | 0.051399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.892988 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.270473 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.270473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.019158
|
||
|
||
Printed all double excitations greater than 0.199080
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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 1.3716625428 37.3248364593
|
||
2 1.4120096075 38.4227359374
|
||
3 1.6557600566 45.0555230591
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.134522095111066
|
||
@@ 4 2 -197.094175030454750
|
||
@@ 4 3 -196.850424581356918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1157 % / 0.3674 %
|
||
|
||
||T1||/||T2|| : 14.3524
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.686114 |
|
||
| 7 6 | 1 1 | 8 | | 0.686114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005435 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.003331 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003321 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.003898 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002837 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.002887 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003229 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.006586 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002822 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004950 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004846 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004455 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002797 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002793 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003330 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005435 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004846 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004455 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004950 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006448 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.003929 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003954 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005765 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.003331 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | 0.003321 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.003898 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002837 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.002887 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003229 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.006586 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002822 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002797 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003330 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002793 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005765 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006448 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.003929 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003954 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003684 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003684 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003797 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004011 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003797 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004030 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.003754 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004391 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.003754 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004030 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004391 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011666 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.008949 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005597 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007391 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003089 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007893 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006040 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007015 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003266 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004880 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003060 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003359 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002856 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006353 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003813 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003089 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003266 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004880 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003060 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003359 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002856 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006353 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003813 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007391 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007893 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006040 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.008949 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.011666 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005597 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007015 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003500 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003600 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003497 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003371 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003500 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003600 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003497 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003371 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003743 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003242 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003743 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.005278 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003621 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006245 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003090 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.006045 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007416 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004747 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009530 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010527 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003176 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005181 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003341 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004192 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.010747 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006151 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.010747 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006760 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003090 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.006045 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006151 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003176 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005181 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003341 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006760 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007416 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004747 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.005278 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003621 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009530 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010527 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006245 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004192 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003286 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003658 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.004361 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.002875 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004197 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004227 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.006655 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003286 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.006794 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.003658 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.002798 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.006655 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.006794 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.004361 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004197 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004227 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.002798 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.002875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.199516
|
||
|
||
|
||
Printed all double excitations greater than 0.002780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2378 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1376 % / 0.6245 %
|
||
|
||
||T1||/||T2|| : 11.4107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.694071 |
|
||
| 7 6 | 1 1 | 8 | | 0.694071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.031552 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.018805 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.018805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.199236
|
||
|
||
|
||
Printed all double excitations greater than 0.017460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.0555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.0086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4960 % / 95.4953 %
|
||
|
||
||T1||/||T2|| : 0.2044
|
||
|
||
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 | | 0.072783 |
|
||
| 3 2 | 1 1 | 3 | | -0.072783 |
|
||
| 6 7 | 1 1 | 10 | | -0.120584 |
|
||
| 7 6 | 1 1 | 8 | | 0.120584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.881208 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.264901 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.264902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.040043
|
||
|
||
|
||
Printed all double excitations greater than 0.195950
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
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 1.2103988161 32.9366272326
|
||
2 1.2705657467 34.5738526983
|
||
3 1.3237159909 36.0201444138
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.295785821822818
|
||
@@ 5 2 -197.235618891206656
|
||
@@ 5 3 -197.182468647020016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1461 %
|
||
|
||
Double Excitation Contribution : 1.8539 %
|
||
|
||
||T1||/||T2|| : 7.2759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.698559 |
|
||
| 3 7 | 1 1 | 24 | | -0.698559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042709 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.042709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.198137
|
||
|
||
Printed all double excitations greater than 0.027232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6366 %
|
||
|
||
Double Excitation Contribution : 2.3634 %
|
||
|
||
||T1||/||T2|| : 6.4274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.331809 |
|
||
| 3 7 | 1 1 | 24 | | 0.331809 |
|
||
| 5 1 | 1 2 | 7 | | 0.852819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.040496 |
|
||
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.032770 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.062752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.197622
|
||
|
||
Printed all double excitations greater than 0.030747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.0201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5677 %
|
||
|
||
Double Excitation Contribution : 2.4323 %
|
||
|
||
||T1||/||T2|| : 6.3335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.604898 |
|
||
| 3 7 | 1 1 | 24 | | 0.604898 |
|
||
| 5 1 | 1 2 | 7 | | -0.453176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.034188 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.038671 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.038671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.197553
|
||
|
||
Printed all double excitations greater than 0.031192
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
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 1.1139462541 30.3120195086
|
||
2 1.1693435070 31.8194554419
|
||
3 1.2033622118 32.7451514883
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.392238383875394
|
||
@@ 5 2 -197.336841130958049
|
||
@@ 5 3 -197.302822426165903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5529 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1368 % / 0.3103 %
|
||
|
||
||T1||/||T2|| : 14.9222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.685040 |
|
||
| 3 7 | 1 1 | 24 | | 0.685040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.014584 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.199552
|
||
|
||
|
||
Printed all double excitations greater than 0.013373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1401 % / 0.4058 %
|
||
|
||
||T1||/||T2|| : 13.4969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.700475 |
|
||
| 3 7 | 1 1 | 24 | | 0.700475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.014938 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015767 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | 0.014938 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.014778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1907 % / 0.5125 %
|
||
|
||
||T1||/||T2|| : 11.8834
|
||
|
||
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 | | 0.960682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016952 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.017535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.199296
|
||
|
||
|
||
Printed all double excitations greater than 0.016771
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 1.1832745076 32.1985372530
|
||
2 1.3330273218 36.2735186152
|
||
3 1.4117651545 38.4160840326
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.322910130307804
|
||
@@ 6 2 -197.173157316163753
|
||
@@ 6 3 -197.094419483464748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.1985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2123 %
|
||
|
||
Double Excitation Contribution : 2.7877 %
|
||
|
||
||T1||/||T2|| : 5.9052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.961928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.042819 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.045606 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.049292 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.034079 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.033812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.197193
|
||
|
||
Printed all double excitations greater than 0.033393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3756 %
|
||
|
||
Double Excitation Contribution : 3.6244 %
|
||
|
||
||T1||/||T2|| : 5.1566
|
||
|
||
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 | 5 | | 0.934304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.048337 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.058925 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.067440 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.047798 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.050536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9424
|
||
|
||
Printed all single excitations greater than 0.196342
|
||
|
||
Printed all double excitations greater than 0.038076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2475 %
|
||
|
||
Double Excitation Contribution : 2.7525 %
|
||
|
||
||T1||/||T2|| : 5.9440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.960960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.046957 |
|
||
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.035212 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.038838 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.041661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.197228
|
||
|
||
Printed all double excitations greater than 0.033181
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 1.1736413914 31.9364068262
|
||
2 1.2727690285 34.6338070457
|
||
3 1.3705359123 37.2941792831
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.332543246535323
|
||
@@ 6 2 -197.233415609415459
|
||
@@ 6 3 -197.135648725640806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1392 % / 0.5547 %
|
||
|
||
||T1||/||T2|| : 11.9634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.956479 |
|
||
| 5 2 | 1 1 | 5 | | 0.276877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 1 2 1 1 | 13 6 | (-) 138 | -0.016837 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.020973 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.017377 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.017510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.199305
|
||
|
||
|
||
Printed all double excitations greater than 0.016660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0103 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2238 % / 0.7659 %
|
||
|
||
||T1||/||T2|| : 10.0022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | -0.249479 |
|
||
| 1 6 | 2 1 | 15 | | 0.345038 |
|
||
| 5 2 | 1 1 | 5 | | 0.873157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.026744 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.036108 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.021030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.199008
|
||
|
||
|
||
Printed all double excitations greater than 0.019896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.2942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1497 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2213 % / 0.6290 %
|
||
|
||
||T1||/||T2|| : 10.7985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.919150 |
|
||
| 5 2 | 1 1 | 5 | | -0.284905 |
|
||
| 5 2 | 2 1 | 6 | | 0.203939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.026610 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | -0.021511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.199148
|
||
|
||
|
||
Printed all double excitations greater than 0.018442
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 1.1832745076 32.1985372530
|
||
2 1.3330273218 36.2735186152
|
||
3 1.4117651545 38.4160840326
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.322910130307804
|
||
@@ 7 2 -197.173157316163753
|
||
@@ 7 3 -197.094419483464748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.1985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2123 %
|
||
|
||
Double Excitation Contribution : 2.7877 %
|
||
|
||
||T1||/||T2|| : 5.9052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.961928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.045606 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.042819 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.033812 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.034079 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.049292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.197193
|
||
|
||
Printed all double excitations greater than 0.033393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3756 %
|
||
|
||
Double Excitation Contribution : 3.6244 %
|
||
|
||
||T1||/||T2|| : 5.1566
|
||
|
||
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 | 6 | | 0.934304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.048337 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.058925 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.067440 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.047798 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.050536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9424
|
||
|
||
Printed all single excitations greater than 0.196342
|
||
|
||
Printed all double excitations greater than 0.038076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2475 %
|
||
|
||
Double Excitation Contribution : 2.7525 %
|
||
|
||
||T1||/||T2|| : 5.9440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.960960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.046957 |
|
||
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.035212 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.038838 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.041661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.197228
|
||
|
||
Printed all double excitations greater than 0.033181
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 1.1736413914 31.9364068262
|
||
2 1.2727690285 34.6338070457
|
||
3 1.3705359123 37.2941792831
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.332543246535323
|
||
@@ 7 2 -197.233415609415459
|
||
@@ 7 3 -197.135648725640806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1392 % / 0.5547 %
|
||
|
||
||T1||/||T2|| : 11.9634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.956479 |
|
||
| 5 3 | 1 1 | 6 | | 0.276877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 1 1 1 | 14 6 | (-) 139 | -0.016837 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.017510 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.017377 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.020973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.199305
|
||
|
||
|
||
Printed all double excitations greater than 0.016660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0103 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2238 % / 0.7659 %
|
||
|
||
||T1||/||T2|| : 10.0022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | -0.249479 |
|
||
| 1 7 | 2 1 | 16 | | 0.345038 |
|
||
| 5 3 | 1 1 | 6 | | 0.873157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.026744 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.036108 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.021030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.199008
|
||
|
||
|
||
Printed all double excitations greater than 0.019896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.2942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1497 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2213 % / 0.6290 %
|
||
|
||
||T1||/||T2|| : 10.7985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.919150 |
|
||
| 5 3 | 1 1 | 6 | | -0.284905 |
|
||
| 5 3 | 2 1 | 7 | | 0.203939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.026610 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | -0.021511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.199148
|
||
|
||
|
||
Printed all double excitations greater than 0.018442
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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 1.2065824644 32.8327790187
|
||
2 1.2103988162 32.9366272346
|
||
3 2.0003519108 54.4323444013
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.299602173579302
|
||
@@ 8 2 -197.295785821750997
|
||
@@ 8 3 -196.505832727088546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2266 %
|
||
|
||
Double Excitation Contribution : 1.7734 %
|
||
|
||
||T1||/||T2|| : 7.4423
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.698315 |
|
||
| 3 6 | 1 1 | 8 | | 0.698315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014210 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.014210 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.008677 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.008677 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.007539 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012305 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.012305 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.008810 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008810 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007539 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.011952 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.023724 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.023724 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.016306 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.016306 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.008808 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.008808 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.011952 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016611 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.012773 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.005330 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.006793 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.012773 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016611 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.006793 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.005330 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013333 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013333 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006073 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006073 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.006857 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.021726 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.019584 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.009770 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.006857 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.019584 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.021726 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.007838 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.007838 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.011332 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.011332 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.013640 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011133 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.013640 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011133 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.009770 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008167 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008167 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006567 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.008175 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | 0.005756 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | 0.006517 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011320 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009804 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.005924 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009804 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011557 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.010918 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011557 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007441 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.007857 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007245 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007445 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006502 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007445 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006502 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007254 |
|
||
| 5 5 2 7 | 3 1 1 1 | 7 14 | 529 | 0.005383 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007764 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008215 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007764 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008754 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.007663 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.005833 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.007511 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.005847 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008754 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.006263 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006600 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.006263 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006600 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.006567 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.008175 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.006517 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.005756 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011320 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005924 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009804 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009804 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.010918 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011557 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011557 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007441 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007445 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006502 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.007857 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.007245 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007445 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006502 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007254 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008215 |
|
||
| 5 5 3 6 | 1 3 1 1 | 6 15 | 908 | -0.005383 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007764 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007764 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006263 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.007663 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.007511 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.006263 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.005833 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.005847 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006600 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008754 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008754 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006600 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.022735 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015330 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.016403 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006857 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017471 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.008038 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.006743 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006104 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.011831 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007838 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.006857 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.006743 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006104 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.011831 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.007838 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.016403 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.017471 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015330 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.022735 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.008038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.198219
|
||
|
||
Printed all double excitations greater than 0.005327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1461 %
|
||
|
||
Double Excitation Contribution : 1.8539 %
|
||
|
||
||T1||/||T2|| : 7.2759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.698559 |
|
||
| 3 6 | 1 1 | 8 | | 0.698559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014166 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.014166 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.008950 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.008950 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007595 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012212 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012212 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009109 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.009109 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007595 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.012151 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.023935 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.023935 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.016784 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.016784 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.008937 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.008937 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.012151 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.017226 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013120 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.006967 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013120 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.017226 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.006967 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013901 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013901 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006179 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.006179 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.026495 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.020640 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.010743 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.020640 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.026495 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.005565 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | -0.005565 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.013743 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.010882 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.013743 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010882 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010743 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008379 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.008379 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006706 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.005771 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.006333 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011120 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009696 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.005535 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009601 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008505 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.010449 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011387 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007265 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.008150 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007068 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007410 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006405 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.005558 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007542 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.007197 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007438 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008639 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.013227 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.009984 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.012650 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.010085 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006067 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006495 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.006706 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.005771 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.006333 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011120 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005535 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009601 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009696 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.010449 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011387 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008505 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007265 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.008150 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007068 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007410 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006405 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.005558 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.007197 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007438 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007542 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006067 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.013227 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.012650 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.009984 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.010085 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006495 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008639 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.023364 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.020791 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.014944 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006811 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017491 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.007780 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.006934 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006141 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012002 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007755 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006811 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006934 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.006141 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.012002 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007755 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.014944 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017491 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.020791 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.023364 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.007780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
Printed all single excitations greater than 0.198137
|
||
|
||
Printed all double excitations greater than 0.005446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 54.4323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2756 %
|
||
|
||
Double Excitation Contribution : 5.7244 %
|
||
|
||
||T1||/||T2|| : 4.0582
|
||
|
||
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 | 5 | | -0.684966 |
|
||
| 7 2 | 1 1 | 3 | | 0.685280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.056070 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.056044 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.082961 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.082954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.194191
|
||
|
||
Printed all double excitations greater than 0.047851
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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 1.1693441531 31.8194730250
|
||
2 1.2071168852 32.8473213494
|
||
3 1.9765896295 53.7857398337
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.336840484788894
|
||
@@ 8 2 -197.299067752743326
|
||
@@ 8 3 -196.529595008441959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1401 % / 0.4058 %
|
||
|
||
||T1||/||T2|| : 13.4967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.700476 |
|
||
| 3 6 | 1 1 | 8 | | 0.700476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.006985 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.006985 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.003431 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.004009 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003431 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004009 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003752 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006016 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006016 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003354 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004171 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003354 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004171 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003752 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.004440 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.005707 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.011783 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.011783 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.007200 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007469 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007200 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007469 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.004296 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004296 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.004440 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.005707 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008099 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.005994 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003515 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003511 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.003790 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.005994 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008099 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003511 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006698 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006698 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003364 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003364 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.010121 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006595 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.003856 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.004673 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006595 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.010121 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.006743 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004674 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004674 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.009878 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006743 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006716 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004999 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005445 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005158 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006716 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004999 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005445 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004673 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003608 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003608 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003748 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003409 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.005991 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.003824 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003825 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010740 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.003029 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005508 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004913 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005610 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004638 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003046 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005739 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007771 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004491 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003298 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004128 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003651 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003604 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003734 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003295 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003561 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003654 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004028 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003923 |
|
||
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003026 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.003715 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.003577 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005216 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004363 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003087 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003301 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003748 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003409 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.005991 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003825 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010740 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.003824 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.003029 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005508 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005610 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004638 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004913 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.007771 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004491 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.003298 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004128 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003046 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005739 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003651 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003734 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003295 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003604 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003561 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004028 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003923 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003654 |
|
||
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003026 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.003715 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003577 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003087 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004363 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003301 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.003790 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003515 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012220 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007912 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005158 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.009878 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.007887 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003433 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005250 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.003856 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.003993 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003557 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003164 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006204 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003914 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003433 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003557 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003164 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006204 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003914 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.007887 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005250 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.007912 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012220 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.002956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1694 % / 0.4647 %
|
||
|
||
||T1||/||T2|| : 12.5188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.702287 |
|
||
| 3 6 | 1 1 | 8 | | -0.702287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.007087 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.007087 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.003721 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.004337 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003721 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004337 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003835 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006086 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006086 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003587 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004491 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003587 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004491 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003835 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.004498 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006015 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.012061 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012061 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007680 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008052 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007680 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.008052 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.004485 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004485 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.004498 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.006015 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008493 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006231 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003464 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003728 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.003981 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006231 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008493 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.003728 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007055 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007055 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003671 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003671 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003463 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.012664 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007147 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004658 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005312 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003463 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.007147 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003281 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.012664 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.003939 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.007373 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.003939 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010762 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007373 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.006863 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005395 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005408 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005311 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006863 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005395 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005408 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005312 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003868 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003868 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.003701 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.003442 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.006222 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.003226 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003820 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.010934 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003266 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005708 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004886 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005713 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004886 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004329 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.008473 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004737 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003649 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004329 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003689 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003714 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003829 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.003859 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003829 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.007584 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.006887 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.005695 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.005001 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.008302 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.006873 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.006244 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.005330 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003701 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003442 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.006222 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003820 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010934 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.003226 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003266 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005708 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005713 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004886 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004886 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.008473 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.004737 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003649 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004329 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004329 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003689 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003714 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003859 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003829 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003829 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.006887 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.006873 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.005001 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.005330 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.003981 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003464 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.012703 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.003281 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010634 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005311 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010762 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007130 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003463 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005116 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.004658 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.003899 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003610 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | 0.003188 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.006281 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.003939 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003463 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003610 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003188 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006281 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003939 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.007130 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005116 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010634 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012703 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199365
|
||
|
||
|
||
Printed all double excitations greater than 0.003185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 53.7857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3947 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3027 % / 1.3026 %
|
||
|
||
||T1||/||T2|| : 7.8291
|
||
|
||
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 | 5 | | 0.698113 |
|
||
| 7 2 | 1 1 | 3 | | 0.698117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.028742 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.028742 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.033163 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.033162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198388
|
||
|
||
|
||
Printed all double excitations greater than 0.025340
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.5061846379384178
|
||
Iter. 1: Coupled cluster CC3 energy : -198.5098932400094895
|
||
Iter. 2: Coupled cluster CC3 energy : -198.5097997616362306
|
||
Iter. 3: Coupled cluster CC3 energy : -198.5098409306540646
|
||
Iter. 4: Coupled cluster CC3 energy : -198.5098427835134487
|
||
Iter. 5: Coupled cluster CC3 energy : -198.5098418561272240
|
||
Iter. 6: Coupled cluster CC3 energy : -198.5098418881140390
|
||
Iter. 7: Coupled cluster CC3 energy : -198.5098418925732062
|
||
|
||
CC3 energy converged to within 0.10D-07 is -198.509841892573
|
||
Final 2-norm of the CC vector function: 5.86355069D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.1530809991
|
||
|
||
Total RSTAR energy: -198.5061846379
|
||
|
||
Total CC3 energy: -198.5098418926
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
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= 1.596392
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.4234609199 38.7343419981
|
||
2 1.4823009350 40.3354602575
|
||
3 1.5544898292 42.2998199931
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.086380972717109
|
||
@@ 1 2 -197.027540957557989
|
||
@@ 1 3 -196.955352063362113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.7343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7852 %
|
||
|
||
Double Excitation Contribution : 3.2148 %
|
||
|
||
||T1||/||T2|| : 5.4869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.688133 |
|
||
| 7 7 | 1 1 | 23 | | 0.688133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.063054 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.056198 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.063054 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.056198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196759
|
||
|
||
Printed all double excitations greater than 0.035860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.3355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.9105 %
|
||
|
||
Double Excitation Contribution : 21.0895 %
|
||
|
||
||T1||/||T2|| : 1.9343
|
||
|
||
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 | | 0.725983 |
|
||
| 6 6 | 1 1 | 21 | | 0.335136 |
|
||
| 7 7 | 1 1 | 23 | | 0.335136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.252848 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.147918 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.252848 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.147918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.177663
|
||
|
||
Printed all double excitations greater than 0.091847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.2998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8809 %
|
||
|
||
Double Excitation Contribution : 96.1191 %
|
||
|
||
||T1||/||T2|| : 0.2009
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.133438 |
|
||
| 7 7 | 1 1 | 23 | | 0.133438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.598268 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.314843 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.598268 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.314843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.039400
|
||
|
||
Printed all double excitations greater than 0.196081
|
||
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= 1.554490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.423474 38.734691
|
||
2 1.482598 40.343537
|
||
3 1.555730 42.333570
|
||
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= 1.555730
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.423474 38.734690
|
||
2 1.482594 40.343426
|
||
3 1.555697 42.332663
|
||
|
||
Converged root to diff. 0.000033 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -196.954145102823929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.7347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8092 %
|
||
|
||
Double Excitation Contribution : 3.1908 %
|
||
|
||
||T1||/||T2|| : 5.5082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.688218 |
|
||
| 7 7 | 1 1 | 23 | | 0.688218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.062428 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.055895 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.062428 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.055895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196783
|
||
|
||
Printed all double excitations greater than 0.035726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.3434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.1508 %
|
||
|
||
Double Excitation Contribution : 20.8492 %
|
||
|
||
||T1||/||T2|| : 1.9484
|
||
|
||
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 | | 0.726739 |
|
||
| 6 6 | 1 1 | 21 | | 0.335951 |
|
||
| 7 7 | 1 1 | 23 | | 0.335951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.250991 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.147140 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.250991 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.147140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.177933
|
||
|
||
Printed all double excitations greater than 0.091322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.3327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8264 %
|
||
|
||
Double Excitation Contribution : 96.1736 %
|
||
|
||
||T1||/||T2|| : 0.1995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.132438 |
|
||
| 7 7 | 1 1 | 23 | | 0.132438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.598112 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.315480 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.598112 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.315480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.039122
|
||
|
||
Printed all double excitations greater than 0.196136
|
||
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= 1.482594
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.423492 38.735188
|
||
2 1.483087 40.356851
|
||
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= 1.483087
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.423492 38.735190
|
||
2 1.483085 40.356809
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.026756398362323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.7352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8491 %
|
||
|
||
Double Excitation Contribution : 3.1509 %
|
||
|
||
||T1||/||T2|| : 5.5441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.688372 |
|
||
| 7 7 | 1 1 | 23 | | 0.688372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.061373 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.055380 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.061373 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.055380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196824
|
||
|
||
Printed all double excitations greater than 0.035502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.3568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.5470 %
|
||
|
||
Double Excitation Contribution : 20.4530 %
|
||
|
||
||T1||/||T2|| : 1.9721
|
||
|
||
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 | | 0.727920 |
|
||
| 6 6 | 1 1 | 21 | | 0.337357 |
|
||
| 7 7 | 1 1 | 23 | | 0.337357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.247895 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.145859 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.247895 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.145859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.178378
|
||
|
||
Printed all double excitations greater than 0.090450
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.423492
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.423508 38.735614
|
||
|
||
Converged root to diff. -0.000016 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.086334241308350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.7356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8798 %
|
||
|
||
Double Excitation Contribution : 3.1202 %
|
||
|
||
||T1||/||T2|| : 5.5722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.688480 |
|
||
| 7 7 | 1 1 | 23 | | 0.688480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.060568 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.054971 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.060568 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.054971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196855
|
||
|
||
Printed all double excitations greater than 0.035328
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.490637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2968134192 35.2880881996
|
||
2 1.3724371129 37.3459135826
|
||
3 1.4941271288 40.6572673609
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.213028473333395
|
||
@@ 1 2 -197.137404779693441
|
||
@@ 1 3 -197.015714763749514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6316 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1460 % / 0.2224 %
|
||
|
||
||T1||/||T2|| : 16.4459
|
||
|
||
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 | | -0.208263 |
|
||
| 3 3 | 1 1 | 13 | | -0.208263 |
|
||
| 5 5 | 1 1 | 15 | | -0.273310 |
|
||
| 6 6 | 1 1 | 21 | | 0.635807 |
|
||
| 7 7 | 1 1 | 23 | | 0.635807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199631
|
||
|
||
|
||
Printed all double excitations greater than 0.012139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1254 % / 0.3918 %
|
||
|
||
||T1||/||T2|| : 13.8694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.685087 |
|
||
| 7 7 | 1 1 | 23 | | 0.685087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.199482
|
||
|
||
|
||
Printed all double excitations greater than 0.014383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9037 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2141 % / 0.8822 %
|
||
|
||
||T1||/||T2|| : 9.4983
|
||
|
||
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 | | 0.280162 |
|
||
| 5 5 | 1 1 | 15 | | 0.892507 |
|
||
| 6 6 | 1 1 | 21 | | 0.210318 |
|
||
| 7 7 | 1 1 | 23 | | 0.210318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.028643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.198901
|
||
|
||
|
||
Printed all double excitations greater than 0.020941
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.494127
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.296815 35.288141
|
||
2 1.372439 37.345963
|
||
3 1.494132 40.657401
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.015709852592636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6316 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1460 % / 0.2224 %
|
||
|
||
||T1||/||T2|| : 16.4459
|
||
|
||
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 | | -0.208263 |
|
||
| 3 3 | 1 1 | 13 | | -0.208263 |
|
||
| 5 5 | 1 1 | 15 | | -0.273307 |
|
||
| 6 6 | 1 1 | 21 | | 0.635808 |
|
||
| 7 7 | 1 1 | 23 | | 0.635808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199631
|
||
|
||
|
||
Printed all double excitations greater than 0.012139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1254 % / 0.3918 %
|
||
|
||
||T1||/||T2|| : 13.8694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.685087 |
|
||
| 7 7 | 1 1 | 23 | | 0.685087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.199482
|
||
|
||
|
||
Printed all double excitations greater than 0.014383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9037 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2141 % / 0.8822 %
|
||
|
||
||T1||/||T2|| : 9.4983
|
||
|
||
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 | | 0.280162 |
|
||
| 5 5 | 1 1 | 15 | | 0.892508 |
|
||
| 6 6 | 1 1 | 21 | | 0.210316 |
|
||
| 7 7 | 1 1 | 23 | | 0.210316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.028643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.198901
|
||
|
||
|
||
Printed all double excitations greater than 0.020941
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.372439
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.296775 35.287034
|
||
2 1.372414 37.345280
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.137428075056192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6322 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1457 % / 0.2221 %
|
||
|
||
||T1||/||T2|| : 16.4587
|
||
|
||
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 | | -0.208228 |
|
||
| 3 3 | 1 1 | 13 | | -0.208228 |
|
||
| 5 5 | 1 1 | 15 | | -0.273333 |
|
||
| 6 6 | 1 1 | 21 | | 0.635816 |
|
||
| 7 7 | 1 1 | 23 | | 0.635816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199632
|
||
|
||
|
||
Printed all double excitations greater than 0.012129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4837 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1252 % / 0.3912 %
|
||
|
||
||T1||/||T2|| : 13.8807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.685101 |
|
||
| 7 7 | 1 1 | 23 | | 0.685101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.199483
|
||
|
||
|
||
Printed all double excitations greater than 0.014371
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.296775
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.296752 35.286421
|
||
|
||
Converged root to diff. 0.000023 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.213089758933961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6326 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1455 % / 0.2219 %
|
||
|
||
||T1||/||T2|| : 16.4680
|
||
|
||
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 | | -0.208201 |
|
||
| 3 3 | 1 1 | 13 | | -0.208201 |
|
||
| 5 5 | 1 1 | 15 | | -0.273369 |
|
||
| 6 6 | 1 1 | 21 | | 0.635819 |
|
||
| 7 7 | 1 1 | 23 | | 0.635819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199632
|
||
|
||
|
||
Printed all double excitations greater than 0.012122
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.727324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7684679858 20.9110776144
|
||
2 1.3135910547 35.7446308846
|
||
3 1.7274313992 47.0057994997
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.741373906783707
|
||
@@ 2 2 -197.196250837858997
|
||
@@ 2 3 -196.782410493383423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5273 %
|
||
|
||
Double Excitation Contribution : 2.4727 %
|
||
|
||
||T1||/||T2|| : 6.2802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.973107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.034182 |
|
||
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | 0.031933 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.051544 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.037653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.197512
|
||
|
||
Printed all double excitations greater than 0.031450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3942 %
|
||
|
||
Double Excitation Contribution : 3.6058 %
|
||
|
||
||T1||/||T2|| : 5.1704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.962516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.039967 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.074388 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.055205 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.049770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.196361
|
||
|
||
Printed all double excitations greater than 0.037978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.0058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6024 %
|
||
|
||
Double Excitation Contribution : 2.3976 %
|
||
|
||
||T1||/||T2|| : 6.3804
|
||
|
||
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 | | 0.975537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | -0.033878 |
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.034878 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.055629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.197588
|
||
|
||
Printed all double excitations greater than 0.030968
|
||
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= 1.727431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.768468 20.911081
|
||
2 1.313591 35.744631
|
||
3 1.727431 47.005800
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -196.782410466122968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5273 %
|
||
|
||
Double Excitation Contribution : 2.4727 %
|
||
|
||
||T1||/||T2|| : 6.2802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.973107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.034182 |
|
||
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | 0.031933 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.051544 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.037653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.197512
|
||
|
||
Printed all double excitations greater than 0.031450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3942 %
|
||
|
||
Double Excitation Contribution : 3.6058 %
|
||
|
||
||T1||/||T2|| : 5.1704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.962516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.039967 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.074388 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.055205 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.049770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.196361
|
||
|
||
Printed all double excitations greater than 0.037978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.0058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6024 %
|
||
|
||
Double Excitation Contribution : 2.3976 %
|
||
|
||
||T1||/||T2|| : 6.3804
|
||
|
||
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 | | 0.975537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | -0.033878 |
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.034878 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.055629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.197588
|
||
|
||
Printed all double excitations greater than 0.030968
|
||
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= 1.313591
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.768053 20.899785
|
||
2 1.313654 35.746350
|
||
|
||
Converged root to diff. -0.000063 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -197.196187655627853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5473 %
|
||
|
||
Double Excitation Contribution : 2.4527 %
|
||
|
||
||T1||/||T2|| : 6.3064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.973308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.033940 |
|
||
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | 0.031788 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.051145 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.037564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.197532
|
||
|
||
Printed all double excitations greater than 0.031323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4362 %
|
||
|
||
Double Excitation Contribution : 3.5638 %
|
||
|
||
||T1||/||T2|| : 5.2019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.962913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.039599 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.073613 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.054536 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.049134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.196404
|
||
|
||
Printed all double excitations greater than 0.037756
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.768053
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.767636 20.888449
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.767636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.767636 20.888440
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -197.742205816544129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5691 %
|
||
|
||
Double Excitation Contribution : 2.4309 %
|
||
|
||
||T1||/||T2|| : 6.3353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.973520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.033682 |
|
||
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | 0.031631 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.050692 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.037458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.197554
|
||
|
||
Printed all double excitations greater than 0.031183
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.694504
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7070869655 19.2408150892
|
||
2 1.2691365518 34.5349623248
|
||
3 1.6946633293 46.1141349612
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.802754927030918
|
||
@@ 2 2 -197.240705340814031
|
||
@@ 2 3 -196.815178563234440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1835 % / 0.5548 %
|
||
|
||
||T1||/||T2|| : 11.5952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.971151 |
|
||
| 5 6 | 2 1 | 14 | | -0.208241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.023056 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.021852 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.019562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199260
|
||
|
||
|
||
Printed all double excitations greater than 0.017185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2378 % / 0.8505 %
|
||
|
||
||T1||/||T2|| : 9.5336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.963891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.022031 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.021452 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.029904 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.024185 |
|
||
| 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.021142 |
|
||
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.021692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.198909
|
||
|
||
|
||
Printed all double excitations greater than 0.020864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.1141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3266 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1458 % / 0.5276 %
|
||
|
||
||T1||/||T2|| : 12.1451
|
||
|
||
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 | | 0.962376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | 0.017304 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.024116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.199325
|
||
|
||
|
||
Printed all double excitations greater than 0.016412
|
||
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= 1.694663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.707087 19.240822
|
||
2 1.269137 34.534966
|
||
3 1.694663 46.114137
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -196.815178490342106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1835 % / 0.5548 %
|
||
|
||
||T1||/||T2|| : 11.5952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.971151 |
|
||
| 5 6 | 2 1 | 14 | | -0.208241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.023056 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.021852 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.019562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199260
|
||
|
||
|
||
Printed all double excitations greater than 0.017185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2378 % / 0.8505 %
|
||
|
||
||T1||/||T2|| : 9.5336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.963891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.022031 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.021452 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.029904 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.024185 |
|
||
| 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.021142 |
|
||
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.021692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.198909
|
||
|
||
|
||
Printed all double excitations greater than 0.020864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.1141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3266 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1458 % / 0.5276 %
|
||
|
||
||T1||/||T2|| : 12.1451
|
||
|
||
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 | | 0.962376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | 0.017304 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.024116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.199325
|
||
|
||
|
||
Printed all double excitations greater than 0.016412
|
||
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= 1.269137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.706690 19.230016
|
||
2 1.269156 34.535482
|
||
|
||
Converged root to diff. -0.000019 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -197.240686239260356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2673 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1821 % / 0.5506 %
|
||
|
||
||T1||/||T2|| : 11.6400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.971329 |
|
||
| 5 6 | 2 1 | 14 | | -0.207573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.022903 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.021750 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.019507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.199266
|
||
|
||
|
||
Printed all double excitations greater than 0.017119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2353 % / 0.8407 %
|
||
|
||
||T1||/||T2|| : 9.5884
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.964233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.021750 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.021161 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.029561 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.023864 |
|
||
| 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.021080 |
|
||
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.021609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.198921
|
||
|
||
|
||
Printed all double excitations greater than 0.020746
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.706690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.706294 19.219225
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.706294
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.706293 19.219214
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -197.803548750161951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2736 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1806 % / 0.5458 %
|
||
|
||
||T1||/||T2|| : 11.6902
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.971515 |
|
||
| 5 6 | 2 1 | 14 | | -0.206877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.022716 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.021626 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.019446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.199272
|
||
|
||
|
||
Printed all double excitations greater than 0.017046
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.727324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7684679858 20.9110776144
|
||
2 1.3135910547 35.7446308846
|
||
3 1.7274313992 47.0057994997
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.741373906783707
|
||
@@ 3 2 -197.196250837858997
|
||
@@ 3 3 -196.782410493383423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5273 %
|
||
|
||
Double Excitation Contribution : 2.4727 %
|
||
|
||
||T1||/||T2|| : 6.2802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.973107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.051544 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.034182 |
|
||
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | 0.031933 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.037653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.197512
|
||
|
||
Printed all double excitations greater than 0.031450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3942 %
|
||
|
||
Double Excitation Contribution : 3.6058 %
|
||
|
||
||T1||/||T2|| : 5.1704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.962516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.049770 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.055205 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.074388 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.039967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.196361
|
||
|
||
Printed all double excitations greater than 0.037978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.0058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6024 %
|
||
|
||
Double Excitation Contribution : 2.3976 %
|
||
|
||
||T1||/||T2|| : 6.3804
|
||
|
||
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 | | 0.975537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | -0.033878 |
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.034878 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.055629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.197588
|
||
|
||
Printed all double excitations greater than 0.030968
|
||
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= 1.727431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.768468 20.911081
|
||
2 1.313591 35.744631
|
||
3 1.727431 47.005800
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -196.782410466122968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5273 %
|
||
|
||
Double Excitation Contribution : 2.4727 %
|
||
|
||
||T1||/||T2|| : 6.2802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.973107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.051544 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.034182 |
|
||
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | 0.031933 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.037653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.197512
|
||
|
||
Printed all double excitations greater than 0.031450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3942 %
|
||
|
||
Double Excitation Contribution : 3.6058 %
|
||
|
||
||T1||/||T2|| : 5.1704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.962516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.049770 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.055205 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.074388 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.039967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.196361
|
||
|
||
Printed all double excitations greater than 0.037978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.0058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6024 %
|
||
|
||
Double Excitation Contribution : 2.3976 %
|
||
|
||
||T1||/||T2|| : 6.3804
|
||
|
||
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 | | 0.975537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | -0.033878 |
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.034878 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.055629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.197588
|
||
|
||
Printed all double excitations greater than 0.030968
|
||
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= 1.313591
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.768053 20.899785
|
||
2 1.313654 35.746350
|
||
|
||
Converged root to diff. -0.000063 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -197.196187655627881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5473 %
|
||
|
||
Double Excitation Contribution : 2.4527 %
|
||
|
||
||T1||/||T2|| : 6.3064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.973308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.051145 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.033940 |
|
||
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | 0.031788 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.037564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.197532
|
||
|
||
Printed all double excitations greater than 0.031323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4362 %
|
||
|
||
Double Excitation Contribution : 3.5638 %
|
||
|
||
||T1||/||T2|| : 5.2019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.962913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.049134 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.054536 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.073613 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.039599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.196404
|
||
|
||
Printed all double excitations greater than 0.037756
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.768053
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.767636 20.888449
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.767636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.767636 20.888440
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -197.742205816544129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5691 %
|
||
|
||
Double Excitation Contribution : 2.4309 %
|
||
|
||
||T1||/||T2|| : 6.3353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.973520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.050692 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.033682 |
|
||
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | 0.031631 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.037458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.197554
|
||
|
||
Printed all double excitations greater than 0.031183
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.694504
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7070869655 19.2408150892
|
||
2 1.2691365518 34.5349623248
|
||
3 1.6946633293 46.1141349612
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.802754927030918
|
||
@@ 3 2 -197.240705340814031
|
||
@@ 3 3 -196.815178563234440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1835 % / 0.5548 %
|
||
|
||
||T1||/||T2|| : 11.5952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.971151 |
|
||
| 5 7 | 2 1 | 15 | | -0.208241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.023056 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.019562 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.021852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199260
|
||
|
||
|
||
Printed all double excitations greater than 0.017185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2378 % / 0.8505 %
|
||
|
||
||T1||/||T2|| : 9.5336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.963891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.024185 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.029904 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.022031 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.021452 |
|
||
| 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.021142 |
|
||
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.021692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.198909
|
||
|
||
|
||
Printed all double excitations greater than 0.020864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.1141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3266 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1458 % / 0.5276 %
|
||
|
||
||T1||/||T2|| : 12.1451
|
||
|
||
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 | | 0.962376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | 0.017304 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.024116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.199325
|
||
|
||
|
||
Printed all double excitations greater than 0.016412
|
||
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= 1.694663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.707087 19.240822
|
||
2 1.269137 34.534966
|
||
3 1.694663 46.114137
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -196.815178490342106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1835 % / 0.5548 %
|
||
|
||
||T1||/||T2|| : 11.5952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.971151 |
|
||
| 5 7 | 2 1 | 15 | | -0.208241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.023056 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.019562 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.021852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199260
|
||
|
||
|
||
Printed all double excitations greater than 0.017185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2378 % / 0.8505 %
|
||
|
||
||T1||/||T2|| : 9.5336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.963891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.024185 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.029904 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.022031 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.021452 |
|
||
| 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.021142 |
|
||
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.021692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.198909
|
||
|
||
|
||
Printed all double excitations greater than 0.020864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.1141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3266 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1458 % / 0.5276 %
|
||
|
||
||T1||/||T2|| : 12.1451
|
||
|
||
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 | | 0.962376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | 0.017304 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.024116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.199325
|
||
|
||
|
||
Printed all double excitations greater than 0.016412
|
||
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= 1.269137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.706690 19.230016
|
||
2 1.269156 34.535482
|
||
|
||
Converged root to diff. -0.000019 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -197.240686239260356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2673 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1821 % / 0.5506 %
|
||
|
||
||T1||/||T2|| : 11.6400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.971329 |
|
||
| 5 7 | 2 1 | 15 | | -0.207573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.022903 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.019507 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.021750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.199266
|
||
|
||
|
||
Printed all double excitations greater than 0.017119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2353 % / 0.8407 %
|
||
|
||
||T1||/||T2|| : 9.5884
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.964233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.023864 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.029561 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.021750 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.021161 |
|
||
| 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.021080 |
|
||
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.021609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.198921
|
||
|
||
|
||
Printed all double excitations greater than 0.020746
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.706690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.706294 19.219225
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.706294
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.706293 19.219214
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -197.803548750161951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2736 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1806 % / 0.5458 %
|
||
|
||
||T1||/||T2|| : 11.6902
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.971515 |
|
||
| 5 7 | 2 1 | 15 | | -0.206877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.022716 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.019446 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.021626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.199272
|
||
|
||
|
||
Printed all double excitations greater than 0.017046
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.697150
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.4149471246 38.5026698434
|
||
2 1.4234305735 38.7335162331
|
||
3 1.5513972775 42.2156673804
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.094894768003456
|
||
@@ 4 2 -197.086411319023824
|
||
@@ 4 3 -196.958444615069425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1487 %
|
||
|
||
Double Excitation Contribution : 1.8513 %
|
||
|
||
||T1||/||T2|| : 7.2811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.689518 |
|
||
| 7 6 | 1 1 | 8 | | -0.689518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.011432 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005821 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005822 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.010037 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.010037 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005746 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005746 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006670 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006670 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.011432 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.010037 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.010037 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.013496 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011836 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011836 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005821 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005822 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005746 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005746 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006670 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006670 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011836 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.013496 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011836 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007749 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005518 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007749 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007777 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005518 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007749 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007749 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007777 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007777 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007777 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006362 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006493 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006362 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006493 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007834 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.024315 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.018202 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.024315 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006362 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.013647 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.014343 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.009478 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.006475 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007834 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012714 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007834 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006362 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.009478 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.006475 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012714 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007834 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.024315 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.013647 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.018202 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.024315 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.014343 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | 0.006265 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007557 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.007212 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.007212 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.007136 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006860 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006860 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | -0.006265 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007557 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.007212 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006860 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.007136 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.007212 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006860 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007884 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007884 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007884 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007884 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.008828 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013084 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.013123 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.018029 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.010509 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.022807 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.011386 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006916 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014022 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.021892 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.012690 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.021892 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014022 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.013123 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.012690 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.011386 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.006916 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014022 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.018029 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.010509 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.008828 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.022807 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013084 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014022 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.008802 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.008558 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.007423 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010361 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.009712 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.016037 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.005807 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.008802 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.017774 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.008558 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010361 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.007719 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.016037 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.017774 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.005807 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010361 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.009712 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010361 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007423 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.007719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.198140
|
||
|
||
Printed all double excitations greater than 0.005443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.7335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6473 %
|
||
|
||
Double Excitation Contribution : 4.3527 %
|
||
|
||
||T1||/||T2|| : 4.6877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.684069 |
|
||
| 7 6 | 1 1 | 8 | | 0.684069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.128668 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.056682 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.056682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195599
|
||
|
||
Printed all double excitations greater than 0.041726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.2157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3235 %
|
||
|
||
Double Excitation Contribution : 97.6765 %
|
||
|
||
||T1||/||T2|| : 0.1542
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.103385 |
|
||
| 7 6 | 1 1 | 8 | | 0.103385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.909632 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.237924 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.237924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.030486
|
||
|
||
Printed all double excitations greater than 0.197663
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.551397
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.414908 38.501593
|
||
2 1.423474 38.734695
|
||
3 1.555823 42.336098
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.555823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.414909 38.501642
|
||
2 1.423473 38.734679
|
||
3 1.555693 42.332570
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.555693
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.414909 38.501640
|
||
2 1.423473 38.734680
|
||
3 1.555697 42.332674
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -196.954144711656198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1525 %
|
||
|
||
Double Excitation Contribution : 1.8475 %
|
||
|
||
||T1||/||T2|| : 7.2888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.689546 |
|
||
| 7 6 | 1 1 | 8 | | -0.689546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.011429 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005816 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005821 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.010034 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.010034 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005743 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005743 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006669 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006669 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.011429 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.010034 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.010034 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.013476 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011833 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011833 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005816 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005821 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005743 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005743 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006669 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006669 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011833 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.013476 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011833 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007744 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005507 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007744 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007775 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005507 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007744 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007744 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007775 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007775 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007775 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006360 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006502 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006360 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006502 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007832 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.024285 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.018178 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.024285 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006360 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.013628 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.014330 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.009474 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.006475 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007832 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012699 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007832 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006360 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.009474 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.006475 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012699 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007832 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.024285 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.013628 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.018178 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.024285 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.014330 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | 0.006260 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007554 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.007210 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.007210 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.007129 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006858 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006858 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | -0.006260 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007554 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.007210 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006858 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.007129 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.007210 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006858 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007879 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007879 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007879 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007879 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.008810 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013073 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.013112 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.018000 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.010507 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.022788 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.011383 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006916 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014010 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.021860 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.012688 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.021860 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014010 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.013112 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.012688 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.011383 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.006916 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014010 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.018000 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.010507 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.008810 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.022788 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013073 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014010 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.008782 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.008556 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.007396 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010299 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.009707 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.015996 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.005788 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.008782 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.017745 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.008556 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010299 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.007715 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.015996 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.017745 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.005788 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010299 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.009707 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010299 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007396 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.007715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.198144
|
||
|
||
Printed all double excitations greater than 0.005437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.7347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7900 %
|
||
|
||
Double Excitation Contribution : 4.2100 %
|
||
|
||
||T1||/||T2|| : 4.7700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.684586 |
|
||
| 7 6 | 1 1 | 8 | | 0.684586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.124211 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.055598 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.055598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195745
|
||
|
||
Printed all double excitations greater than 0.041036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.3327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2100 %
|
||
|
||
Double Excitation Contribution : 97.7900 %
|
||
|
||
||T1||/||T2|| : 0.1503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.100654 |
|
||
| 7 6 | 1 1 | 8 | | 0.100654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.909098 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.239779 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.239779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.029732
|
||
|
||
Printed all double excitations greater than 0.197778
|
||
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= 1.423473
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.414876 38.500736
|
||
2 1.423506 38.735568
|
||
|
||
Converged root to diff. -0.000033 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.086335918246817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1557 %
|
||
|
||
Double Excitation Contribution : 1.8443 %
|
||
|
||
||T1||/||T2|| : 7.2952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.689571 |
|
||
| 7 6 | 1 1 | 8 | | -0.689571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.011426 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005813 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005820 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.010032 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.010032 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005740 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005740 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006668 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006668 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.011426 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.010032 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.010032 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.013456 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011831 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011831 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005813 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005820 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005740 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005740 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006668 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006668 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011831 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.013456 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011831 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007741 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005497 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007741 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007774 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005497 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007741 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007741 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007774 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007774 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007774 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006358 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006508 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006358 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006508 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007830 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.024258 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.018162 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.024258 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006358 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.013615 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.014316 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.009472 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.006475 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007830 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012688 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007830 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006358 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.009472 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.006475 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012688 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007830 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.024258 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.013615 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.018162 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.024258 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.014316 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | 0.006256 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007551 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.007208 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.007208 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.007123 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006856 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006856 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | -0.006256 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007551 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.007208 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006856 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.007123 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.007208 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006856 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007876 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007876 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007876 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007876 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.008796 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013064 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.013103 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.017977 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.010503 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.022772 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.011379 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006916 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014000 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.021835 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.012683 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.021835 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014000 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.013103 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.012683 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.011379 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.006916 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014000 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.017977 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.010503 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.008796 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.022772 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013064 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014000 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.008768 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.008555 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.007373 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010247 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.009704 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.015955 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.005775 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.008768 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.017724 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.008555 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010247 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.007713 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.015955 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.017724 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.005775 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010247 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.009704 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010247 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007373 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.007713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.198147
|
||
|
||
Printed all double excitations greater than 0.005432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.7356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9043 %
|
||
|
||
Double Excitation Contribution : 4.0957 %
|
||
|
||
||T1||/||T2|| : 4.8390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.685010 |
|
||
| 7 6 | 1 1 | 8 | | 0.685010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.120534 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.054700 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.054700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.195862
|
||
|
||
Printed all double excitations greater than 0.040475
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.414876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.414873 38.500647
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.094969093632301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1557 %
|
||
|
||
Double Excitation Contribution : 1.8443 %
|
||
|
||
||T1||/||T2|| : 7.2952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.689571 |
|
||
| 7 6 | 1 1 | 8 | | -0.689571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.011426 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005813 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005820 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.010032 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.010032 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005740 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005740 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006668 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006668 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.011426 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.010032 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.010032 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.013456 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011831 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011831 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005813 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005820 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005740 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005740 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006668 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006668 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011831 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.013456 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011831 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007741 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005497 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007741 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007774 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005497 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007741 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007741 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007774 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007774 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007774 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006358 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006508 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006358 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006508 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007830 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.024258 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.018162 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.024258 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006358 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.013615 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.014316 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.009472 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.006475 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007830 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012688 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007830 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006358 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.009472 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.006475 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012688 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007830 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.024258 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.013615 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.018162 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.024258 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.014316 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | 0.006256 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007551 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.007208 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.007208 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.007123 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006856 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006856 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | -0.006256 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007551 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.007208 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006856 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.007123 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.007208 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006856 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007876 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007876 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007876 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007876 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.008796 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013064 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.013103 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.017977 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.010503 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.022772 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.011379 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006916 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014000 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.021835 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.012683 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.021835 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014000 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.013103 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.012683 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.011379 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.006916 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014000 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.017977 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.010503 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.008796 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.022772 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013064 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014000 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.008768 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.008555 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.007373 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010247 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.009704 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.015955 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.005775 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.008768 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.017724 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.008555 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010247 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.007713 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.015955 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.017724 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.005775 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010247 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.009704 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010247 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007373 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.007713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.198147
|
||
|
||
Printed all double excitations greater than 0.005432
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.655760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3724789135 37.3470510349
|
||
2 1.4108115557 38.3901352907
|
||
3 1.5050803915 40.9553207995
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.137362979090028
|
||
@@ 4 2 -197.099030336847392
|
||
@@ 4 3 -197.004761501092901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4817 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1257 % / 0.3926 %
|
||
|
||
||T1||/||T2|| : 13.8542
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.685057 |
|
||
| 7 6 | 1 1 | 8 | | 0.685057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005520 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.003556 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003502 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.004435 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002928 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.002926 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003319 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.007045 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002886 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005012 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005015 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004520 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002898 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003381 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005520 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005015 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004520 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005012 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006937 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004145 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003993 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005832 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.003556 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | 0.003502 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.004435 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002928 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.002926 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003319 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.007045 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002886 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002898 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003381 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005832 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006937 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004145 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003993 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003810 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003810 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003855 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004081 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003855 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004304 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004119 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004511 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004119 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004304 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004511 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012019 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009110 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005676 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007538 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003148 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008379 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006108 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007243 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003153 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004859 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003212 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003365 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002892 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006522 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003874 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003148 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003153 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004859 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003212 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003365 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002892 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006522 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003874 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007538 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008379 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006108 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009110 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012019 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005676 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007243 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003614 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003671 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003548 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003422 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003614 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003671 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003548 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003422 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003869 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003332 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003869 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.005721 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003933 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006397 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003215 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.006249 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007725 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004853 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009920 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010882 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003245 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005305 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003352 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004306 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011186 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006273 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011186 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006898 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003215 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.006249 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006273 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003245 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005305 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003352 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006898 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007725 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004853 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.005721 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003933 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009920 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010882 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006397 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004306 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003607 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003737 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.005346 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.002921 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004319 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004721 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.007323 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003607 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.007260 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.003737 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.007323 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.007260 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.005346 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004319 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004721 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.002921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.199481
|
||
|
||
|
||
Printed all double excitations greater than 0.002880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.3901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2458 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1527 % / 1.6015 %
|
||
|
||
||T1||/||T2|| : 7.4837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.690050 |
|
||
| 7 6 | 1 1 | 8 | | 0.690050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.091454 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.035749 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.035749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.198238
|
||
|
||
|
||
Printed all double excitations greater than 0.026489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.9553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.2970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4342 % / 84.2688 %
|
||
|
||
||T1||/||T2|| : 0.4250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.266815 |
|
||
| 7 6 | 1 1 | 8 | | 0.266815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.849760 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.217813 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.217813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.078223
|
||
|
||
|
||
Printed all double excitations greater than 0.184068
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.505080
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.372445 37.346123
|
||
2 1.410935 38.393484
|
||
3 1.509820 41.084287
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.509820
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.372447 37.346191
|
||
2 1.410932 38.393426
|
||
3 1.509676 41.080384
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.509676
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.372447 37.346189
|
||
2 1.410933 38.393427
|
||
3 1.509681 41.080502
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.000161166209722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1254 % / 0.3918 %
|
||
|
||
||T1||/||T2|| : 13.8688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.685076 |
|
||
| 7 6 | 1 1 | 8 | | 0.685076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005518 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.003548 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003500 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.004423 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002926 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.002924 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003319 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.007032 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002884 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005010 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005008 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004518 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002896 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003380 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005518 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005008 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004518 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005010 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006928 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004142 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003992 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005830 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.003548 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | 0.003500 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.004423 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002926 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.002924 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003319 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.007032 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002884 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002896 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003380 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005830 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006928 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004142 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003992 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003807 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003807 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003853 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004079 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003853 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004297 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004105 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004507 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004105 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004297 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004507 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012007 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009100 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005673 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007529 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003147 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008360 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006099 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007237 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003152 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004856 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003206 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003365 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002888 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006515 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003873 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003147 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003152 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004856 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003206 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003365 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002888 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006515 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003873 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007529 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008360 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006099 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009100 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012007 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005673 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007237 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003611 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003669 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003547 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003421 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003611 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003669 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003547 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003421 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003866 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003330 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003866 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.005711 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003926 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006391 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003211 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.006242 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007713 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004849 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009909 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010872 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003243 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005302 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003351 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004300 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011172 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006269 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011172 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006892 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003211 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.006242 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006269 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003243 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005302 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003351 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006892 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007713 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004849 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.005711 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003926 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009909 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010872 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006391 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004300 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003598 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003734 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.005324 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.002918 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004314 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004710 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.007309 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003598 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.007247 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.003734 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.007309 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.007247 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.005324 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004314 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004710 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.002918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.199482
|
||
|
||
|
||
Printed all double excitations greater than 0.002877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.3934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1522 % / 1.5014 %
|
||
|
||
||T1||/||T2|| : 7.7120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.690403 |
|
||
| 7 6 | 1 1 | 8 | | 0.690403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.086889 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.034650 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.034650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.198340
|
||
|
||
|
||
Printed all double excitations greater than 0.025718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.2820 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4375 % / 85.2804 %
|
||
|
||
||T1||/||T2|| : 0.4082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.257454 |
|
||
| 7 6 | 1 1 | 8 | | 0.257454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.853787 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.220953 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.220953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.075583
|
||
|
||
|
||
Printed all double excitations greater than 0.185168
|
||
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= 1.410933
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.372425 37.345588
|
||
2 1.410997 38.395186
|
||
|
||
Converged root to diff. -0.000065 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.098844719643211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4835 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1252 % / 0.3913 %
|
||
|
||
||T1||/||T2|| : 13.8788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.685090 |
|
||
| 7 6 | 1 1 | 8 | | 0.685090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005517 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.003545 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003497 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.004410 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002925 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.002924 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003318 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.007024 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002884 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005010 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005005 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004517 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002895 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003380 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005517 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005005 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004517 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005010 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006918 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004139 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003991 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005829 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.003545 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | 0.003497 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.004410 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002925 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.002924 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003318 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.007024 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002884 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002895 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003380 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005829 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006918 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004139 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003991 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003806 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003806 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003853 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004079 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003853 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004291 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004096 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004506 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004096 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004291 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004506 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011996 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009093 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005673 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007521 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003146 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008346 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006093 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007232 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003153 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004855 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003201 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003365 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002885 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006511 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003872 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003146 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003153 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004855 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003201 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003365 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002885 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006511 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003872 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007521 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008346 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006093 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009093 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.011996 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005673 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007232 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003609 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003668 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003546 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003420 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003609 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003668 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003546 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003420 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003865 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003329 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003865 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.005703 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003921 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006388 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003209 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.006239 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007704 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004848 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009903 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010866 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003243 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005301 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003351 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004297 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011162 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006269 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011162 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006888 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003209 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.006239 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006269 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003243 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005301 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003351 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006888 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007704 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004848 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.005703 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003921 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009903 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010866 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006388 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004297 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003592 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003734 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.005303 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.002919 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004314 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004701 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.007294 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003592 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.007240 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.003734 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.007294 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.007240 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.005303 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004314 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004701 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.002919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.199483
|
||
|
||
|
||
Printed all double excitations greater than 0.002875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.3952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4035 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1519 % / 1.4446 %
|
||
|
||
||T1||/||T2|| : 7.8510
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.690614 |
|
||
| 7 6 | 1 1 | 8 | | 0.690614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.084191 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.034001 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.034001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.198397
|
||
|
||
|
||
Printed all double excitations greater than 0.025270
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.372425
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.372406 37.345070
|
||
|
||
Converged root to diff. 0.000019 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.137435787515784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4835 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1252 % / 0.3913 %
|
||
|
||
||T1||/||T2|| : 13.8788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.685090 |
|
||
| 7 6 | 1 1 | 8 | | 0.685090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005517 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.003545 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003497 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.004410 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002925 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.002924 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003318 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.007024 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002884 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005010 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005005 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004517 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002895 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003380 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005517 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005005 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004517 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005010 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006918 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004139 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003991 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005829 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.003545 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | 0.003497 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.004410 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002925 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.002924 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003318 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.007024 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002884 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002895 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003380 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005829 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006918 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004139 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003991 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003806 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003806 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003853 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004079 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003853 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004291 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004096 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004506 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004096 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004291 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004506 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011996 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009093 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005673 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007521 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003146 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008346 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006093 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007232 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003153 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004855 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003201 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003365 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002885 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006511 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003872 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003146 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003153 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004855 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003201 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003365 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002885 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006511 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003872 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007521 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008346 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006093 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009093 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.011996 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005673 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007232 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003609 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003668 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003546 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003420 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003609 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003668 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003546 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003420 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003865 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003329 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003865 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.005703 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003921 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006388 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003209 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.006239 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007704 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004848 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009903 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010866 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003243 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005301 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003351 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004297 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011162 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006269 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011162 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006888 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003209 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.006239 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006269 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003243 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005301 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003351 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006888 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007704 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004848 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.005703 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003921 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009903 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010866 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006388 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004297 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003592 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003734 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.005303 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.002919 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004314 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004701 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.007294 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003592 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.007240 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.003734 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.007294 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.007240 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.005303 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004314 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004701 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.002919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.199483
|
||
|
||
|
||
Printed all double excitations greater than 0.002875
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.323716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2112029864 32.9585098201
|
||
2 1.2736199187 34.6569609445
|
||
3 1.3246836010 36.0464744245
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.298638906139388
|
||
@@ 5 2 -197.236221973900342
|
||
@@ 5 3 -197.185158291533128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9969 %
|
||
|
||
Double Excitation Contribution : 2.0031 %
|
||
|
||
||T1||/||T2|| : 6.9944
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.697850 |
|
||
| 3 7 | 1 1 | 24 | | -0.697850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.044107 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.044107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.197987
|
||
|
||
Printed all double excitations greater than 0.028306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4054 %
|
||
|
||
Double Excitation Contribution : 2.5946 %
|
||
|
||
||T1||/||T2|| : 6.1271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.337112 |
|
||
| 3 7 | 1 1 | 24 | | 0.337112 |
|
||
| 5 1 | 1 2 | 7 | | 0.846477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.042520 |
|
||
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.034667 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.065910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.197388
|
||
|
||
Printed all double excitations greater than 0.032216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.0465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2833 %
|
||
|
||
Double Excitation Contribution : 2.7167 %
|
||
|
||
||T1||/||T2|| : 5.9840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.592610 |
|
||
| 3 7 | 1 1 | 24 | | 0.592610 |
|
||
| 5 1 | 1 2 | 7 | | -0.484510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.038651 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.039769 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.039769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.197265
|
||
|
||
Printed all double excitations greater than 0.032965
|
||
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= 1.324684
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.211203 32.958519
|
||
2 1.273621 34.656986
|
||
3 1.324684 36.046490
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -197.185157726858023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9969 %
|
||
|
||
Double Excitation Contribution : 2.0031 %
|
||
|
||
||T1||/||T2|| : 6.9944
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.697850 |
|
||
| 3 7 | 1 1 | 24 | | -0.697850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.044107 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.044107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.197987
|
||
|
||
Printed all double excitations greater than 0.028306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4054 %
|
||
|
||
Double Excitation Contribution : 2.5946 %
|
||
|
||
||T1||/||T2|| : 6.1271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.337114 |
|
||
| 3 7 | 1 1 | 24 | | 0.337114 |
|
||
| 5 1 | 1 2 | 7 | | 0.846475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.042520 |
|
||
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.034667 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.065910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.197388
|
||
|
||
Printed all double excitations greater than 0.032216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.0465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2832 %
|
||
|
||
Double Excitation Contribution : 2.7168 %
|
||
|
||
||T1||/||T2|| : 5.9840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.592606 |
|
||
| 3 7 | 1 1 | 24 | | 0.592606 |
|
||
| 5 1 | 1 2 | 7 | | -0.484518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.038652 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.039768 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.039768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.197265
|
||
|
||
Printed all double excitations greater than 0.032965
|
||
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= 1.273621
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.211195 32.958280
|
||
2 1.273586 34.656028
|
||
|
||
Converged root to diff. 0.000035 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -197.236256257390522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9982 %
|
||
|
||
Double Excitation Contribution : 2.0018 %
|
||
|
||
||T1||/||T2|| : 6.9969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.697856 |
|
||
| 3 7 | 1 1 | 24 | | -0.697856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.044089 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.044089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.197988
|
||
|
||
Printed all double excitations greater than 0.028297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4075 %
|
||
|
||
Double Excitation Contribution : 2.5925 %
|
||
|
||
||T1||/||T2|| : 6.1297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.337114 |
|
||
| 3 7 | 1 1 | 24 | | 0.337114 |
|
||
| 5 1 | 1 2 | 7 | | 0.846493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.042500 |
|
||
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.034653 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.065883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.197391
|
||
|
||
Printed all double excitations greater than 0.032202
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.211195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.211184 32.958003
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -197.298657528856836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0001 %
|
||
|
||
Double Excitation Contribution : 1.9999 %
|
||
|
||
||T1||/||T2|| : 7.0002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.697865 |
|
||
| 3 7 | 1 1 | 24 | | -0.697865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.044065 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.044065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.197990
|
||
|
||
Printed all double excitations greater than 0.028283
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
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= 1.203362
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1149827547 30.3402241261
|
||
2 1.1700665148 31.8391294847
|
||
3 1.2065383785 32.8315793802
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.394859137854326
|
||
@@ 5 2 -197.339775377799469
|
||
@@ 5 3 -197.303303514119762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1461 % / 0.3367 %
|
||
|
||
||T1||/||T2|| : 14.3569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.684728 |
|
||
| 3 7 | 1 1 | 24 | | 0.684728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015369 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.199517
|
||
|
||
|
||
Printed all double excitations greater than 0.013897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4103 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1531 % / 0.4366 %
|
||
|
||
||T1||/||T2|| : 12.9838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.700069 |
|
||
| 3 7 | 1 1 | 24 | | 0.700069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.015442 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016649 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | 0.015442 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.199409
|
||
|
||
|
||
Printed all double excitations greater than 0.015358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2094 % / 0.5595 %
|
||
|
||
||T1||/||T2|| : 11.3604
|
||
|
||
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 | | 0.959533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.018575 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.018277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
|
||
Printed all single excitations greater than 0.199230
|
||
|
||
|
||
Printed all double excitations greater than 0.017537
|
||
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= 1.206538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.114984 30.340270
|
||
2 1.170068 31.839173
|
||
3 1.206542 32.831682
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -197.303299758783254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1461 % / 0.3367 %
|
||
|
||
||T1||/||T2|| : 14.3569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.684728 |
|
||
| 3 7 | 1 1 | 24 | | 0.684728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015369 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.199517
|
||
|
||
|
||
Printed all double excitations greater than 0.013897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4103 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1531 % / 0.4366 %
|
||
|
||
||T1||/||T2|| : 12.9838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.700069 |
|
||
| 3 7 | 1 1 | 24 | | 0.700069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.015442 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016649 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | 0.015442 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.199409
|
||
|
||
|
||
Printed all double excitations greater than 0.015358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2094 % / 0.5595 %
|
||
|
||
||T1||/||T2|| : 11.3604
|
||
|
||
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 | | 0.959533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.018575 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.018277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
|
||
Printed all single excitations greater than 0.199230
|
||
|
||
|
||
Printed all double excitations greater than 0.017537
|
||
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= 1.170068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.114965 30.339751
|
||
2 1.170062 31.839011
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -197.339779715462896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1461 % / 0.3367 %
|
||
|
||
||T1||/||T2|| : 14.3569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.684728 |
|
||
| 3 7 | 1 1 | 24 | | 0.684728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015369 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.199517
|
||
|
||
|
||
Printed all double excitations greater than 0.013897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1530 % / 0.4364 %
|
||
|
||
||T1||/||T2|| : 12.9868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.700072 |
|
||
| 3 7 | 1 1 | 24 | | 0.700072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.015441 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016640 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | 0.015441 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.199410
|
||
|
||
|
||
Printed all double excitations greater than 0.015355
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.114965
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.114962 30.339659
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -197.394879890243772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5177 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1459 % / 0.3363 %
|
||
|
||
||T1||/||T2|| : 14.3649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.684735 |
|
||
| 3 7 | 1 1 | 24 | | 0.684735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015355 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.199517
|
||
|
||
|
||
Printed all double excitations greater than 0.013889
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.411765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1857130652 32.2648937809
|
||
2 1.3366530940 36.3721808960
|
||
3 1.4129668343 38.4487834032
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.324128827335841
|
||
@@ 6 2 -197.173188798581975
|
||
@@ 6 3 -197.096875058303681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8849 %
|
||
|
||
Double Excitation Contribution : 3.1151 %
|
||
|
||
||T1||/||T2|| : 5.5769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.960067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.045038 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.052256 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.050806 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.035571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.196860
|
||
|
||
Printed all double excitations greater than 0.035299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7720 %
|
||
|
||
Double Excitation Contribution : 4.2280 %
|
||
|
||
||T1||/||T2|| : 4.7594
|
||
|
||
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 | 5 | | 0.930119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.051640 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.043347 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.063380 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.077245 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.055350 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.055322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9412
|
||
|
||
Printed all single excitations greater than 0.195726
|
||
|
||
Printed all double excitations greater than 0.041124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8294 %
|
||
|
||
Double Excitation Contribution : 3.1706 %
|
||
|
||
||T1||/||T2|| : 5.5263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.958155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.057137 |
|
||
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.037415 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.040896 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.040491 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.196804
|
||
|
||
Printed all double excitations greater than 0.035612
|
||
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= 1.412967
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.185714 32.264917
|
||
2 1.336654 36.372216
|
||
3 1.412967 38.448801
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.096874429804643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8849 %
|
||
|
||
Double Excitation Contribution : 3.1151 %
|
||
|
||
||T1||/||T2|| : 5.5769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.960066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.045038 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.052256 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.050806 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.035571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.196860
|
||
|
||
Printed all double excitations greater than 0.035299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7720 %
|
||
|
||
Double Excitation Contribution : 4.2280 %
|
||
|
||
||T1||/||T2|| : 4.7594
|
||
|
||
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 | 5 | | 0.930118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.051640 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.043347 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.063380 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.077245 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.055350 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.055322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9412
|
||
|
||
Printed all single excitations greater than 0.195726
|
||
|
||
Printed all double excitations greater than 0.041124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8294 %
|
||
|
||
Double Excitation Contribution : 3.1706 %
|
||
|
||
||T1||/||T2|| : 5.5263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.958154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.057137 |
|
||
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.037415 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.040896 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.040492 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.196804
|
||
|
||
Printed all double excitations greater than 0.035612
|
||
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= 1.336654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.185670 32.263725
|
||
2 1.336593 36.370557
|
||
|
||
Converged root to diff. 0.000061 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -197.173248491955633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8902 %
|
||
|
||
Double Excitation Contribution : 3.1098 %
|
||
|
||
||T1||/||T2|| : 5.5818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.960097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.045000 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.052161 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.050766 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.035536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.196866
|
||
|
||
Printed all double excitations greater than 0.035269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7811 %
|
||
|
||
Double Excitation Contribution : 4.2189 %
|
||
|
||
||T1||/||T2|| : 4.7648
|
||
|
||
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 | 5 | | 0.930183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.051592 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.043267 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.063338 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.077093 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.055213 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.055246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9412
|
||
|
||
Printed all single excitations greater than 0.195736
|
||
|
||
Printed all double excitations greater than 0.041080
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.185670
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.185589 32.261529
|
||
|
||
Converged root to diff. 0.000081 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -197.324252497119318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9005 %
|
||
|
||
Double Excitation Contribution : 3.0995 %
|
||
|
||
||T1||/||T2|| : 5.5913
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.960147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.044932 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.051948 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.050711 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.035480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.196876
|
||
|
||
Printed all double excitations greater than 0.035211
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.370536
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1765657662 32.0159831114
|
||
2 1.2759840344 34.7212918049
|
||
3 1.3719036685 37.3313978238
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.333276126409771
|
||
@@ 6 2 -197.233857858208012
|
||
@@ 6 3 -197.137938224030165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2376 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1519 % / 0.6105 %
|
||
|
||
||T1||/||T2|| : 11.4090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.956852 |
|
||
| 5 2 | 1 1 | 5 | | 0.274264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.021897 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.018072 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199236
|
||
|
||
|
||
Printed all double excitations greater than 0.017463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2535 % / 0.8981 %
|
||
|
||
||T1||/||T2|| : 9.2648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | -0.243257 |
|
||
| 1 6 | 2 1 | 15 | | 0.347078 |
|
||
| 5 2 | 1 1 | 5 | | 0.872216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.029025 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.041486 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024120 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.023062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.198845
|
||
|
||
|
||
Printed all double excitations greater than 0.021462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2462 % / 0.7359 %
|
||
|
||
||T1||/||T2|| : 10.0409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.916256 |
|
||
| 5 2 | 1 1 | 5 | | -0.287398 |
|
||
| 5 2 | 2 1 | 6 | | 0.209810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.033290 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | -0.023401 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.020313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199015
|
||
|
||
|
||
Printed all double excitations greater than 0.019820
|
||
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= 1.371904
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.176567 32.016024
|
||
2 1.275986 34.721347
|
||
3 1.371905 37.331435
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.137936856035708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2376 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1519 % / 0.6105 %
|
||
|
||
||T1||/||T2|| : 11.4090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.956852 |
|
||
| 5 2 | 1 1 | 5 | | 0.274262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.021897 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.018072 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199236
|
||
|
||
|
||
Printed all double excitations greater than 0.017463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2535 % / 0.8981 %
|
||
|
||
||T1||/||T2|| : 9.2648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | -0.243255 |
|
||
| 1 6 | 2 1 | 15 | | 0.347082 |
|
||
| 5 2 | 1 1 | 5 | | 0.872215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.029024 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.041486 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024120 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.023062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.198845
|
||
|
||
|
||
Printed all double excitations greater than 0.021462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2462 % / 0.7359 %
|
||
|
||
||T1||/||T2|| : 10.0409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.916254 |
|
||
| 5 2 | 1 1 | 5 | | -0.287402 |
|
||
| 5 2 | 2 1 | 6 | | 0.209811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.033290 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | -0.023402 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.020313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199015
|
||
|
||
|
||
Printed all double excitations greater than 0.019820
|
||
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= 1.275986
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.176506 32.014364
|
||
2 1.275919 34.719523
|
||
|
||
Converged root to diff. 0.000067 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -197.233922874352885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1516 % / 0.6095 %
|
||
|
||
||T1||/||T2|| : 11.4184
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.956848 |
|
||
| 5 2 | 1 1 | 5 | | 0.274301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 1 2 1 1 | 13 6 | (-) 138 | -0.017451 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.021877 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.018056 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.199237
|
||
|
||
|
||
Printed all double excitations greater than 0.017449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8516 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2528 % / 0.8956 %
|
||
|
||
||T1||/||T2|| : 9.2777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | -0.243350 |
|
||
| 1 6 | 2 1 | 15 | | 0.347046 |
|
||
| 5 2 | 1 1 | 5 | | 0.872240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.028996 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.041388 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024055 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.022979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.198848
|
||
|
||
|
||
Printed all double excitations greater than 0.021433
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.176506
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.176449 32.012802
|
||
|
||
Converged root to diff. 0.000057 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -197.333393036566349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2404 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1514 % / 0.6082 %
|
||
|
||
||T1||/||T2|| : 11.4302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.956854 |
|
||
| 5 2 | 1 1 | 5 | | 0.274313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 1 2 1 1 | 13 6 | (-) 138 | -0.017440 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.021851 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.018035 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.017992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.199239
|
||
|
||
|
||
Printed all double excitations greater than 0.017431
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.411765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1857130652 32.2648937809
|
||
2 1.3366530940 36.3721808960
|
||
3 1.4129668343 38.4487834032
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.324128827335841
|
||
@@ 7 2 -197.173188798582004
|
||
@@ 7 3 -197.096875058303709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8849 %
|
||
|
||
Double Excitation Contribution : 3.1151 %
|
||
|
||
||T1||/||T2|| : 5.5769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.960067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.052256 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.045038 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.035571 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.050806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.196860
|
||
|
||
Printed all double excitations greater than 0.035299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7720 %
|
||
|
||
Double Excitation Contribution : 4.2280 %
|
||
|
||
||T1||/||T2|| : 4.7594
|
||
|
||
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 | 6 | | 0.930119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.051640 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.043347 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.063380 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.077245 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.055350 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.055322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9412
|
||
|
||
Printed all single excitations greater than 0.195726
|
||
|
||
Printed all double excitations greater than 0.041124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8294 %
|
||
|
||
Double Excitation Contribution : 3.1706 %
|
||
|
||
||T1||/||T2|| : 5.5263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.958155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.057137 |
|
||
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.037415 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.040491 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.040896 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.196804
|
||
|
||
Printed all double excitations greater than 0.035612
|
||
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= 1.412967
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.185714 32.264917
|
||
2 1.336654 36.372216
|
||
3 1.412967 38.448801
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.096874429804643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8849 %
|
||
|
||
Double Excitation Contribution : 3.1151 %
|
||
|
||
||T1||/||T2|| : 5.5769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.960066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.052256 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.045038 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.035571 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.050806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.196860
|
||
|
||
Printed all double excitations greater than 0.035299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7720 %
|
||
|
||
Double Excitation Contribution : 4.2280 %
|
||
|
||
||T1||/||T2|| : 4.7594
|
||
|
||
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 | 6 | | 0.930118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.051640 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.043347 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.063380 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.077245 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.055350 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.055322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9412
|
||
|
||
Printed all single excitations greater than 0.195726
|
||
|
||
Printed all double excitations greater than 0.041124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8294 %
|
||
|
||
Double Excitation Contribution : 3.1706 %
|
||
|
||
||T1||/||T2|| : 5.5263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.958154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.057137 |
|
||
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.037415 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.040492 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.040896 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.196804
|
||
|
||
Printed all double excitations greater than 0.035612
|
||
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= 1.336654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.185670 32.263725
|
||
2 1.336593 36.370557
|
||
|
||
Converged root to diff. 0.000061 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -197.173248491955633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8902 %
|
||
|
||
Double Excitation Contribution : 3.1098 %
|
||
|
||
||T1||/||T2|| : 5.5818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.960097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.052161 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.045000 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.035536 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.050766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.196866
|
||
|
||
Printed all double excitations greater than 0.035269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7811 %
|
||
|
||
Double Excitation Contribution : 4.2189 %
|
||
|
||
||T1||/||T2|| : 4.7648
|
||
|
||
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 | 6 | | 0.930183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.051592 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.043267 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.063338 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.077093 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.055213 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.055246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9412
|
||
|
||
Printed all single excitations greater than 0.195736
|
||
|
||
Printed all double excitations greater than 0.041080
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.185670
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.185589 32.261529
|
||
|
||
Converged root to diff. 0.000081 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -197.324252497119318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9005 %
|
||
|
||
Double Excitation Contribution : 3.0995 %
|
||
|
||
||T1||/||T2|| : 5.5913
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.960147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.051948 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.044932 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.035480 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.050711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.196876
|
||
|
||
Printed all double excitations greater than 0.035211
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.370536
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1765657662 32.0159831114
|
||
2 1.2759840344 34.7212918049
|
||
3 1.3719036685 37.3313978238
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.333276126409771
|
||
@@ 7 2 -197.233857858208012
|
||
@@ 7 3 -197.137938224030165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2376 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1519 % / 0.6105 %
|
||
|
||
||T1||/||T2|| : 11.4090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.956852 |
|
||
| 5 3 | 1 1 | 6 | | 0.274264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018021 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.018072 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.021897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199236
|
||
|
||
|
||
Printed all double excitations greater than 0.017463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2535 % / 0.8981 %
|
||
|
||
||T1||/||T2|| : 9.2648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | -0.243257 |
|
||
| 1 7 | 2 1 | 16 | | 0.347078 |
|
||
| 5 3 | 1 1 | 6 | | 0.872216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.029025 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.041486 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.023062 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.198845
|
||
|
||
|
||
Printed all double excitations greater than 0.021462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2462 % / 0.7359 %
|
||
|
||
||T1||/||T2|| : 10.0409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.916256 |
|
||
| 5 3 | 1 1 | 6 | | -0.287398 |
|
||
| 5 3 | 2 1 | 7 | | 0.209810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.033290 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | -0.023401 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.020313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199015
|
||
|
||
|
||
Printed all double excitations greater than 0.019820
|
||
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= 1.371904
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.176567 32.016024
|
||
2 1.275986 34.721347
|
||
3 1.371905 37.331435
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.137936856035708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2376 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1519 % / 0.6105 %
|
||
|
||
||T1||/||T2|| : 11.4090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.956852 |
|
||
| 5 3 | 1 1 | 6 | | 0.274262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018021 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.018072 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.021897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199236
|
||
|
||
|
||
Printed all double excitations greater than 0.017463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2535 % / 0.8981 %
|
||
|
||
||T1||/||T2|| : 9.2648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | -0.243255 |
|
||
| 1 7 | 2 1 | 16 | | 0.347082 |
|
||
| 5 3 | 1 1 | 6 | | 0.872215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.029024 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.041486 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.023062 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.198845
|
||
|
||
|
||
Printed all double excitations greater than 0.021462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2462 % / 0.7359 %
|
||
|
||
||T1||/||T2|| : 10.0409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.916254 |
|
||
| 5 3 | 1 1 | 6 | | -0.287402 |
|
||
| 5 3 | 2 1 | 7 | | 0.209811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.033290 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | -0.023402 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.020313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199015
|
||
|
||
|
||
Printed all double excitations greater than 0.019820
|
||
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= 1.275986
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.176506 32.014364
|
||
2 1.275919 34.719523
|
||
|
||
Converged root to diff. 0.000067 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -197.233922874352885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1516 % / 0.6095 %
|
||
|
||
||T1||/||T2|| : 11.4184
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.956848 |
|
||
| 5 3 | 1 1 | 6 | | 0.274301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 1 1 1 | 14 6 | (-) 139 | -0.017451 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018008 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.018056 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.021877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.199237
|
||
|
||
|
||
Printed all double excitations greater than 0.017449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8516 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2528 % / 0.8956 %
|
||
|
||
||T1||/||T2|| : 9.2777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | -0.243350 |
|
||
| 1 7 | 2 1 | 16 | | 0.347046 |
|
||
| 5 3 | 1 1 | 6 | | 0.872240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.028996 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.041388 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.022979 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.198848
|
||
|
||
|
||
Printed all double excitations greater than 0.021433
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.176506
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.176449 32.012802
|
||
|
||
Converged root to diff. 0.000057 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -197.333393036566349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2404 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1514 % / 0.6082 %
|
||
|
||
||T1||/||T2|| : 11.4302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.956854 |
|
||
| 5 3 | 1 1 | 6 | | 0.274313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 1 1 1 | 14 6 | (-) 139 | -0.017440 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.017992 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.018035 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.021851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.199239
|
||
|
||
|
||
Printed all double excitations greater than 0.017431
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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= 2.000352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2075574703 32.8593102801
|
||
2 1.2113690595 32.9630288993
|
||
3 1.9739275786 53.7133017426
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.302284422266467
|
||
@@ 8 2 -197.298472833029223
|
||
@@ 8 3 -196.535914314021682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0779 %
|
||
|
||
Double Excitation Contribution : 1.9221 %
|
||
|
||
||T1||/||T2|| : 7.1432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.697563 |
|
||
| 3 6 | 1 1 | 8 | | 0.697563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014777 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.014777 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.009371 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.009371 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.007574 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012616 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.012616 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009074 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.009074 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007574 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.013148 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024747 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.024747 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017371 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.017371 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.009788 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.009788 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.013148 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016985 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013098 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006161 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007562 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013098 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016985 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007562 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.006161 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013795 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013795 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006669 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006669 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.007009 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.022857 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.020493 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010106 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.007009 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.020493 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.022857 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.008001 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.006425 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.008001 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.012942 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.012942 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.006425 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.013987 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011468 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.013987 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011468 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010106 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008448 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008448 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006811 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.009680 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | 0.006523 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | 0.007269 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011508 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009948 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006197 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009948 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011720 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.011761 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011720 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007600 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.008247 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007412 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007591 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006625 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007591 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006625 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007773 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007882 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008886 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007882 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008896 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.009397 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006527 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.008961 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.006428 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008896 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.006582 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006718 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.006582 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006718 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.006811 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.009680 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.007269 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.006523 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011508 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006197 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009948 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009948 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011761 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011720 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011720 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007600 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007591 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006625 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.008247 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.007412 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007591 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006625 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007773 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008886 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007882 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007882 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006582 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.009397 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.008961 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.006582 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006527 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.006428 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006718 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008896 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008896 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006718 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.023343 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015713 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.016827 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.007009 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018077 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.008009 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007074 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006093 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012247 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.008001 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.007009 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.007074 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006093 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.012247 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.008001 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.016827 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.018077 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015713 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.023343 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.008009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.198069
|
||
|
||
Printed all double excitations greater than 0.005546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9729 %
|
||
|
||
Double Excitation Contribution : 2.0271 %
|
||
|
||
||T1||/||T2|| : 6.9520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.697744 |
|
||
| 3 6 | 1 1 | 8 | | 0.697745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014717 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.014717 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.009686 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.009686 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007630 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012509 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012509 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009393 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.009393 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007630 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.013349 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024966 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.024966 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017869 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.017869 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.009929 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.009929 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.013349 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.017573 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013427 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.005972 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007776 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013427 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.017573 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007776 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.005972 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014334 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014334 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006824 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.006824 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.027731 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.021705 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011112 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.021705 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.027731 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.007084 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.006524 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.006524 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | -0.007084 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014091 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011189 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.014091 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.011189 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011112 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008651 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.008651 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006949 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.007093 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.005892 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.006345 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011322 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009848 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.005850 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009768 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008586 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011308 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011573 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007428 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.008591 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007296 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007558 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006532 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.006405 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007696 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.007852 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007616 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008832 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.016021 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.010964 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.015327 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.011146 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006338 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006603 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.006949 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.007093 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.005892 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.006345 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011322 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005850 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009768 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009848 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011309 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011573 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008586 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007428 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.008591 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007296 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007558 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006532 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.006405 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.007852 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007616 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007696 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006338 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.016021 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.015327 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.010964 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.011146 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006603 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008832 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.023974 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021318 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015195 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006959 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018037 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.007711 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007266 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006129 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012410 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007919 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006959 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007266 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.006129 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.012410 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007919 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.015195 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.018037 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021318 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.023974 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.007711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
Printed all single excitations greater than 0.197962
|
||
|
||
Printed all double excitations greater than 0.005695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 53.7133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.6102 %
|
||
|
||
Double Excitation Contribution : 94.3898 %
|
||
|
||
||T1||/||T2|| : 0.2438
|
||
|
||
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 | 5 | | 0.165856 |
|
||
| 7 2 | 1 1 | 3 | | -0.165785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.456739 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.458256 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.456751 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.458234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9446
|
||
|
||
Printed all single excitations greater than 0.047372
|
||
|
||
Printed all double excitations greater than 0.194309
|
||
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= 1.973928
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.207549 32.859090
|
||
2 1.211362 32.962826
|
||
3 1.974761 53.735971
|
||
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= 1.974761
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.207550 32.859101
|
||
2 1.211362 32.962837
|
||
3 1.974739 53.735375
|
||
|
||
Converged root to diff. 0.000022 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -196.535103129153129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0788 %
|
||
|
||
Double Excitation Contribution : 1.9212 %
|
||
|
||
||T1||/||T2|| : 7.1449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.697566 |
|
||
| 3 6 | 1 1 | 8 | | 0.697568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014773 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.014773 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.009367 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.009367 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.007574 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012615 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.012615 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009073 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.009073 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007574 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.013142 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024741 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.024741 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017365 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.017365 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.009784 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.009784 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.013142 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016983 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013095 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006157 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007559 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013095 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016983 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007559 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.006157 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013791 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013791 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006665 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006665 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.007008 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.022851 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.020488 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010103 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.007008 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.020488 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.022851 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.008001 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.006418 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.008001 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.012934 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.012934 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.006418 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.013985 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011466 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.013985 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011466 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010104 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008446 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008446 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006810 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.009673 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | 0.006520 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | 0.007265 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011507 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009947 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006196 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009947 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011719 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.011757 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011719 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007599 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.008246 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007411 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007591 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006624 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007591 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006624 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007771 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007881 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008884 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007881 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008896 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.009384 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006526 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.008952 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.006426 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008896 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.006581 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006717 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.006581 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006717 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.006810 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.009672 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.007265 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.006520 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011508 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006196 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009947 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009947 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011757 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011719 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011719 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007599 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007591 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006624 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.008246 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.007411 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007591 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006624 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007771 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008884 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007881 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007881 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006581 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.009384 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.008952 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.006581 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006525 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.006426 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006717 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008896 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008896 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006717 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.023339 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015709 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.016822 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.007008 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018072 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.008008 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007071 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006093 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012245 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.008001 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.007008 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.007071 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006093 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.012245 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.008001 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.016822 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.018072 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015708 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.023339 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.008008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.198069
|
||
|
||
Printed all double excitations greater than 0.005544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9738 %
|
||
|
||
Double Excitation Contribution : 2.0262 %
|
||
|
||
||T1||/||T2|| : 6.9537
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.697745 |
|
||
| 3 6 | 1 1 | 8 | | 0.697752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014713 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.014713 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.009681 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.009681 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007630 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012508 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012508 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009391 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.009390 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007630 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.013343 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024960 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.024960 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017863 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.017862 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.009925 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.009925 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.013344 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.017570 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013424 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.005968 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007773 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013424 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.017570 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007773 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.005968 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014330 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014330 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006820 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.006820 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.027724 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.021699 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011109 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.021699 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.027724 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.007075 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.006515 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.006515 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | -0.007075 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014089 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011187 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.014089 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.011187 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011109 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008648 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.008648 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006947 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.007082 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.005887 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.006344 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011321 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009847 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.005848 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009767 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008585 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011304 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011572 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007427 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.008590 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007295 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007557 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006531 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.006401 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007696 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.007849 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007615 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008832 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.016014 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.010963 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.015320 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.011143 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006338 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006602 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.006947 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.007083 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.005887 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.006344 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011321 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005849 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009767 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009847 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011304 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011572 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008585 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007427 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.008590 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007295 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007557 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006531 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.006401 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.007849 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007615 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007696 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006338 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.016013 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.015321 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.010963 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.011144 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006603 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008832 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.023968 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021313 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015192 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006958 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018032 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.007709 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007263 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006129 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012407 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007918 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006958 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007263 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.006129 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.012407 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007918 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.015192 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.018032 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021313 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.023967 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.007709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
Printed all single excitations greater than 0.197963
|
||
|
||
Printed all double excitations greater than 0.005694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 53.7354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.4272 %
|
||
|
||
Double Excitation Contribution : 93.5728 %
|
||
|
||
||T1||/||T2|| : 0.2621
|
||
|
||
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 | 5 | | 0.177691 |
|
||
| 7 2 | 1 1 | 3 | | -0.177724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.465180 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.443614 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.465185 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.443592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9431
|
||
|
||
Printed all single excitations greater than 0.050704
|
||
|
||
Printed all double excitations greater than 0.193466
|
||
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= 1.211362
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.207365 32.854060
|
||
2 1.211182 32.957949
|
||
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= 1.211182
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.207364 32.854058
|
||
2 1.211182 32.957948
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -197.298659557113211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1005 %
|
||
|
||
Double Excitation Contribution : 1.8995 %
|
||
|
||
||T1||/||T2|| : 7.1865
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.697670 |
|
||
| 3 6 | 1 1 | 8 | | 0.697670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014711 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.014711 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.009294 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.009294 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.007574 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012593 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.012593 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009058 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.009058 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007574 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.012969 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024623 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.024623 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017250 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.017250 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.009659 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.009659 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.012969 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016919 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013039 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006054 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007463 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013039 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016919 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007463 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.006054 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013729 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013729 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006598 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006598 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.006996 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.022662 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.020326 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010079 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.006996 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.020326 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.022662 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.007987 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.006209 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.007987 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.012699 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.012699 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.006209 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.013953 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011434 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.013953 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011434 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010079 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008426 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008426 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006782 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.009503 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | 0.006448 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | 0.007196 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011489 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009934 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006159 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009934 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011705 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.011631 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011705 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007583 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.008201 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007399 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007578 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006612 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007578 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006612 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007693 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007874 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008789 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007874 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008886 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.009104 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006447 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.008723 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.006362 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008886 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.006551 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006707 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.006551 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006707 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.006782 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.009503 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.007196 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.006448 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011489 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006159 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009934 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009934 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011631 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011705 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011705 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007583 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007578 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006612 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.008201 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.007399 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007578 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006612 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007693 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008789 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007874 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007874 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006551 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.009104 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.008723 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.006551 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006447 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.006362 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006707 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008886 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008886 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006707 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.023190 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015601 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.016700 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006996 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017936 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.007996 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007008 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006095 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012174 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007987 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.006996 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.007008 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006095 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.012174 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.007987 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.016700 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.017936 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015601 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.023190 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.007996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.198091
|
||
|
||
Printed all double excitations greater than 0.005513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0003 %
|
||
|
||
Double Excitation Contribution : 1.9997 %
|
||
|
||
||T1||/||T2|| : 7.0005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.697865 |
|
||
| 3 6 | 1 1 | 8 | | 0.697865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014648 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.014648 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.009598 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.009598 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007629 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012487 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012487 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009371 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.009371 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007629 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.013175 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024839 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.024839 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017745 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.017745 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.009804 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.009804 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.013175 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.017509 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013370 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.005857 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007674 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013370 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.017509 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007674 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.005857 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014265 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014265 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006747 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.006747 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.027521 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.021524 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011078 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.021524 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.027521 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.006849 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.006303 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.006303 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | -0.006849 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014055 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011158 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.014055 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.011158 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011078 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008627 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.008627 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006919 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.006852 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.005776 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.006341 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011302 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009833 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.005809 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009751 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008578 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011180 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011556 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007412 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.008539 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007276 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007544 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006519 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.006272 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007683 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.007761 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007601 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008815 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.015562 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.010854 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.014906 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.011027 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006313 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006593 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.006919 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.006852 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.005776 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.006341 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011302 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005809 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009751 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009833 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011180 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011556 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008578 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007412 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.008539 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007276 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007544 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006519 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.006272 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.007761 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007601 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007683 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006313 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.015562 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.014906 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.010854 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.011027 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006593 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008815 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.023817 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021186 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015101 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006946 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017906 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.007706 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007198 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006130 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012336 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007904 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006946 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007198 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.006130 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.012336 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007904 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.015101 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017906 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021186 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.023817 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.007706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
Printed all single excitations greater than 0.197990
|
||
|
||
Printed all double excitations greater than 0.005656
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.207364
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.207363 32.854021
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -197.302478812989932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1005 %
|
||
|
||
Double Excitation Contribution : 1.8995 %
|
||
|
||
||T1||/||T2|| : 7.1865
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.697670 |
|
||
| 3 6 | 1 1 | 8 | | 0.697670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014711 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.014711 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.009294 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.009294 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.007574 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012593 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.012593 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009058 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.009058 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007574 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.012969 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024623 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.024623 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017250 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.017250 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.009659 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.009659 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.012969 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016919 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013039 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006054 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007463 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013039 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016919 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007463 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.006054 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013729 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013729 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006598 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006598 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.006996 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.022662 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.020326 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010079 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.006996 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.020326 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.022662 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.007987 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.006209 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.007987 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.012699 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.012699 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.006209 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.013953 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011434 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.013953 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011434 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010079 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008426 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008426 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006782 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.009503 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | 0.006448 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | 0.007196 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011489 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009934 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006159 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009934 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011705 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.011631 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011705 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007583 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.008201 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007399 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007578 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006612 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007578 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006612 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007693 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007874 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008789 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007874 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008886 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.009104 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006447 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.008723 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.006362 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008886 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.006551 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006707 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.006551 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006707 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.006782 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.009503 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.007196 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.006448 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011489 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006159 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009934 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009934 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011631 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011705 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011705 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007583 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007578 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006612 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.008201 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.007399 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007578 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006612 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007693 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008789 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007874 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007874 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006551 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.009104 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.008723 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.006551 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006447 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.006362 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006707 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008886 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008886 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006707 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.023190 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015601 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.016700 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006996 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017936 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.007996 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007008 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006095 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012174 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007987 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.006996 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.007008 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006095 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.012174 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.007987 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.016700 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.017936 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015601 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.023190 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.007996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.198091
|
||
|
||
Printed all double excitations greater than 0.005513
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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
|
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MULTIPLICITY 3
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CC3 excitation energies with Omega= 1.976590
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=====================================================
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(conversion factor used: 1 au = 27.2113957 eV)
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Excitation no. Hartree eV
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-------------- ------- --
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1 1.1702488327 31.8440906086
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2 1.2081238572 32.8747224521
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3 1.9502737456 53.0696482051
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Total excited state energies for states of symmetry/spin 8 3
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Excitation no. Energy (Hartree)
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-------------------------------------
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@@ 8 1 -197.339593059846464
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@@ 8 2 -197.301718035351200
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@@ 8 3 -196.559568147011078
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Analysis of the Coupled Cluster Excitation Vector Number : 1
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-------------------------------------------------------------
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Excitation Energy : 31.8441 eV
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CC_PRAM:Overall Contribution of the Different Components
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--------------------------------------------------------
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Single Excitation Contribution : 99.4028 %
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Double Excitation Contribution (+/-): 0.1552 % / 0.4420 %
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||T1||/||T2|| : 12.9015
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 2 7 | 1 1 | 10 | | 0.700012 |
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| 3 6 | 1 1 | 8 | | 0.700012 |
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+-----------------------------------------------------------------------------+
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| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.007251 |
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| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.007251 |
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| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.003663 |
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| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.004344 |
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| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003663 |
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| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004344 |
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| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003772 |
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| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006169 |
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| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006169 |
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| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003425 |
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| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004301 |
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| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003425 |
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| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004301 |
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| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003772 |
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| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.005016 |
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| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006257 |
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| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012281 |
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| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012281 |
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| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.007712 |
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| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007950 |
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| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007712 |
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| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007950 |
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| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.004774 |
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| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004774 |
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| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.005016 |
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| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.006257 |
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| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008298 |
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| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006161 |
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| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003749 |
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| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003850 |
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| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004121 |
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| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006161 |
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| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008298 |
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| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003850 |
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| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006919 |
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| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006919 |
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| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003657 |
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| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003657 |
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| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.010629 |
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| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006954 |
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| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004018 |
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| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.004841 |
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| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006954 |
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| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.010629 |
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| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.007613 |
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| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.005337 |
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| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.005337 |
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| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010705 |
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| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007613 |
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| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006876 |
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| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005149 |
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| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005602 |
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| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005251 |
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| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006876 |
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| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005149 |
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| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005602 |
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| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004841 |
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| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003727 |
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| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003727 |
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| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003908 |
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| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003550 |
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| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.006617 |
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| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.004446 |
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| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003905 |
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| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011300 |
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| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.003349 |
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| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005608 |
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| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004985 |
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| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005840 |
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| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004722 |
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| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005815 |
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| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.008466 |
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| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004786 |
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| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003541 |
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| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004183 |
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| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003731 |
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| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003721 |
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| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003806 |
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| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003351 |
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| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003808 |
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| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003736 |
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| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004357 |
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| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004017 |
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| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.004455 |
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| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003269 |
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| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004249 |
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| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003240 |
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| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005324 |
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| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004469 |
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| 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003238 |
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| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003368 |
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| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003908 |
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| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003550 |
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| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.006617 |
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| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003905 |
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| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011300 |
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| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.004446 |
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| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.003349 |
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| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005608 |
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| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005840 |
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| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004722 |
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| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004985 |
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| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.008466 |
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| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004786 |
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| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.003541 |
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| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004183 |
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| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005815 |
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| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003731 |
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| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003806 |
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| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003351 |
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| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003721 |
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| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003808 |
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| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004357 |
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| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004017 |
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| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003736 |
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| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.004455 |
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| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004249 |
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| 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003238 |
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| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003269 |
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| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003240 |
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| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004469 |
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| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003368 |
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| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004121 |
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| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003749 |
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| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012618 |
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| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008133 |
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| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005251 |
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| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010705 |
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| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008068 |
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| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003507 |
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| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005445 |
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| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004018 |
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| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.003968 |
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| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003708 |
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| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003161 |
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| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006401 |
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| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003988 |
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| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003507 |
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| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003708 |
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| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003161 |
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| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006401 |
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| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003988 |
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| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008068 |
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| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005445 |
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| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008133 |
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| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012618 |
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| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003968 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9925
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Printed all single excitations greater than 0.199402
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Printed all double excitations greater than 0.003091
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Analysis of the Coupled Cluster Excitation Vector Number : 2
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-------------------------------------------------------------
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Excitation Energy : 32.8747 eV
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CC_PRAM:Overall Contribution of the Different Components
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--------------------------------------------------------
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Single Excitation Contribution : 99.2934 %
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Double Excitation Contribution (+/-): 0.1934 % / 0.5132 %
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||T1||/||T2|| : 11.8546
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 2 7 | 1 1 | 10 | | 0.701809 |
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| 3 6 | 1 1 | 8 | | -0.701810 |
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+-----------------------------------------------------------------------------+
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| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.007362 |
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| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.007362 |
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| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.003980 |
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| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.004703 |
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| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003980 |
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| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004703 |
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| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003856 |
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| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006243 |
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| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006243 |
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| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003667 |
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| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004632 |
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| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003667 |
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| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004632 |
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| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003856 |
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| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.005104 |
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| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006612 |
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| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.012591 |
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| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012591 |
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| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.008225 |
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| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008573 |
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| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.008225 |
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| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.008574 |
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| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.004985 |
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| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004985 |
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| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.005104 |
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| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.006612 |
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| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008698 |
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| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006414 |
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| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003703 |
|
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| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004082 |
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| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.004351 |
|
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| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006414 |
|
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| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008698 |
|
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| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.004082 |
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| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007274 |
|
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| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007274 |
|
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| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003980 |
|
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| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003980 |
|
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| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003542 |
|
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| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.013271 |
|
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| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007627 |
|
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| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004852 |
|
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| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005506 |
|
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| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003542 |
|
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| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.007627 |
|
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| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003671 |
|
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| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.013271 |
|
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| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004020 |
|
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| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008322 |
|
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| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004020 |
|
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| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011682 |
|
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| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.008322 |
|
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| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007035 |
|
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| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005562 |
|
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| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005561 |
|
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| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005410 |
|
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| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007035 |
|
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| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005562 |
|
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| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005561 |
|
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| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005506 |
|
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| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003993 |
|
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| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003993 |
|
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| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.003855 |
|
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| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.003585 |
|
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| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.006876 |
|
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| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.003965 |
|
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| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003890 |
|
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| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011522 |
|
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| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005803 |
|
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| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004956 |
|
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| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005964 |
|
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| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004956 |
|
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| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004371 |
|
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| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009217 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005037 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003882 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004371 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003779 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003796 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | -0.003538 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003880 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004231 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003880 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.009147 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.008419 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006311 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.005476 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.009846 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.008342 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.006834 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.005882 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003855 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003585 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.006876 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003890 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011522 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.003965 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005803 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005964 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004956 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004956 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.009217 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005037 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003882 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004371 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004371 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003779 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003796 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003538 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004231 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003880 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003880 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.008419 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.008342 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.005476 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.005882 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004351 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003703 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013132 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.003671 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010966 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005410 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011682 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007275 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003542 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005322 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.004852 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.003879 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003755 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.006491 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004020 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003542 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003755 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006491 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004020 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.007275 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005322 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010966 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013132 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199292
|
||
|
||
|
||
Printed all double excitations greater than 0.003362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 53.0696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5396 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1033 % / 99.3571 %
|
||
|
||
||T1||/||T2|| : 0.0737
|
||
|
||
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 | 5 | | -0.050539 |
|
||
| 7 2 | 1 1 | 3 | | -0.050537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.675043 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.675059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
|
||
Printed all single excitations greater than 0.014692
|
||
|
||
|
||
Printed all double excitations greater than 0.199460
|
||
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= 1.950274
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.170230 31.843577
|
||
2 1.208102 32.874129
|
||
3 1.951083 53.091672
|
||
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= 1.951083
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.170231 31.843593
|
||
2 1.208103 32.874147
|
||
3 1.951058 53.091002
|
||
|
||
Converged root to diff. 0.000025 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -196.558783404888743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4028 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1552 % / 0.4420 %
|
||
|
||
||T1||/||T2|| : 12.9015
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.700014 |
|
||
| 3 6 | 1 1 | 8 | | 0.700014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.007251 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.007251 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.003663 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.004344 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003663 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004344 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003772 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006169 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006169 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003425 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004301 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003425 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004301 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003772 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.005016 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006257 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012281 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012281 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.007712 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007951 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007712 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007951 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.004774 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004774 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.005016 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.006257 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008298 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006161 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003749 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003850 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004121 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006161 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008298 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003850 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006919 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006919 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003657 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003657 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.010629 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006954 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004018 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.004841 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006954 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.010629 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.007614 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.005337 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.005337 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010706 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007614 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006877 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005149 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005602 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005252 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006877 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005149 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005602 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004841 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003727 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003727 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003908 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003550 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.006617 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.004441 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003905 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011300 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.003346 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005608 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004985 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005841 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004722 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005815 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.008465 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004786 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003541 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004183 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003731 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003721 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003806 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003351 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003807 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003737 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004357 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004017 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.004449 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003271 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004250 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003240 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005324 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004469 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003238 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003368 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003908 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003550 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.006617 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003905 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011300 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.004441 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.003346 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005608 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005841 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004722 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004985 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.008465 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004786 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.003541 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004183 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005815 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003731 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003806 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003351 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003721 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003807 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004357 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004017 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003737 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.004449 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004250 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003238 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003271 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003240 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004469 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003368 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004121 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003749 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012618 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008133 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005252 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010706 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008068 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003507 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005445 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004018 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.003968 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003708 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003161 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006401 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003988 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003507 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003708 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003161 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006401 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003988 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008068 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005445 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008133 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012618 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199402
|
||
|
||
|
||
Printed all double excitations greater than 0.003091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2934 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1934 % / 0.5132 %
|
||
|
||
||T1||/||T2|| : 11.8546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.701809 |
|
||
| 3 6 | 1 1 | 8 | | -0.701810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.007362 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.007362 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.003980 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.004703 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003980 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004703 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003856 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006243 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006243 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003667 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004632 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003667 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004632 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003856 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.005104 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006612 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.012591 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012591 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.008225 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008574 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.008225 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.008573 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.004985 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004985 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.005104 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.006612 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008698 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006414 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003703 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004082 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.004351 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006414 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008698 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.004082 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007274 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007274 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003980 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003980 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003542 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.013271 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007627 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004852 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005506 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003542 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.007627 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003671 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.013271 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004020 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008322 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004020 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011682 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.008322 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007035 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005562 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005561 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005410 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007035 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005562 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005561 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005506 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003993 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003993 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.003855 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.003585 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.006876 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.003965 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003890 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011522 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005803 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004956 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005964 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004956 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004371 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009217 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005037 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003882 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004371 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003779 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003796 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | -0.003538 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003880 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004231 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003880 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.009147 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.008419 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006311 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.005476 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.009846 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.008342 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.006834 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.005882 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003855 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003585 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.006876 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003890 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011522 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.003965 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005803 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005964 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004956 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004956 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.009217 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005037 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003882 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004371 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004371 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003779 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003796 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003538 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004231 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003880 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003880 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.008419 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.008342 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.005476 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.005882 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004351 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003703 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013132 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.003671 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010966 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005410 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011682 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007275 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003542 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005322 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.004852 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.003879 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003755 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.006491 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004020 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003542 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003755 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006491 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004020 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.007275 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005322 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010966 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013132 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199292
|
||
|
||
|
||
Printed all double excitations greater than 0.003362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 53.0910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5584 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1034 % / 99.3382 %
|
||
|
||
||T1||/||T2|| : 0.0749
|
||
|
||
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 | 5 | | -0.051485 |
|
||
| 7 2 | 1 1 | 3 | | -0.051484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.674836 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.674853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.014945
|
||
|
||
|
||
Printed all double excitations greater than 0.199441
|
||
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= 1.208103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.170066 31.839107
|
||
2 1.207940 32.869717
|
||
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= 1.207940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.170066 31.839105
|
||
2 1.207940 32.869715
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -197.301902069945953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1531 % / 0.4367 %
|
||
|
||
||T1||/||T2|| : 12.9826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.700070 |
|
||
| 3 6 | 1 1 | 8 | | 0.700070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.007221 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.007221 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.003640 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.004307 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003640 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004307 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003771 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006158 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006158 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003423 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004292 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003423 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004292 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003771 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.004930 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006177 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012223 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012223 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.007655 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007896 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007655 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007896 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.004712 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004712 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.004930 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.006177 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008263 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006131 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003722 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003808 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004070 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006131 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008263 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003808 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006888 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006888 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003625 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003625 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.010544 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006885 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004004 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.004827 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006885 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.010544 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.007493 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.005242 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.005242 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010553 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007493 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006861 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005134 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005586 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005244 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006861 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005134 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005586 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004827 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003718 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003718 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003889 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003535 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.006534 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.004379 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003901 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011234 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.003323 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005598 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004978 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005809 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004714 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005809 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.008364 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004738 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003514 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004178 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003723 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003711 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003799 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003345 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003771 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003729 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004312 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004009 |
|
||
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003075 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.004343 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003236 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004151 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003209 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005315 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004460 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003224 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003362 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003889 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003535 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.006534 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003901 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011234 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.004379 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.003323 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005598 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005809 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004714 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004978 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.008364 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004738 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.003514 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004178 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005809 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003723 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003799 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003345 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003711 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003771 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004312 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004009 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003729 |
|
||
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003075 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.004343 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004151 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003224 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003236 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003209 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004460 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003362 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004070 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003722 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012534 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008075 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005244 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010553 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008016 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003501 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005389 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004004 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.003964 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003679 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003161 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006367 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003981 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003501 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003679 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003161 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006367 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003981 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008016 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005389 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008075 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012534 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199409
|
||
|
||
|
||
Printed all double excitations greater than 0.003072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3046 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1898 % / 0.5056 %
|
||
|
||
||T1||/||T2|| : 11.9496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.701874 |
|
||
| 3 6 | 1 1 | 8 | | -0.701874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.007330 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.007330 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.003953 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.004662 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003953 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004662 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003855 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006231 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006231 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003664 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004623 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003664 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004623 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003855 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.005013 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006524 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.012528 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012528 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.008165 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008516 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.008165 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.008516 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.004922 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004922 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.005013 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.006524 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008663 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006383 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003676 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004038 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.004293 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006383 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008663 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.004038 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007242 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007242 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003947 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003947 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003535 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.013168 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007543 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004835 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005489 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003535 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.007543 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003627 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.013168 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004013 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008178 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004013 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011516 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.008178 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007018 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005546 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005546 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005403 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007018 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005546 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005546 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005489 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003984 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003984 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.003837 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.003568 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.006790 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.003829 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003887 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011451 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005793 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004949 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005928 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004949 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004367 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009107 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004988 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003858 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004367 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003769 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003789 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | -0.003456 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003877 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004177 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003877 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.008895 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.008172 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006243 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.005426 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.009593 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.008116 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.006767 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.005826 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003837 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003568 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.006790 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003887 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011451 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.003829 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005793 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005928 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004949 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004949 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.009107 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.004988 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003858 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004367 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004367 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003769 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003789 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003456 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004177 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003877 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003877 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.008172 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.008116 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.005426 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.005826 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004293 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003676 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013035 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.003627 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010892 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005403 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011515 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007230 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003535 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005267 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.004835 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.003872 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003726 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.006454 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004013 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003535 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003726 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006454 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004013 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.007230 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005267 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010892 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013035 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199303
|
||
|
||
|
||
Printed all double excitations greater than 0.003336
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.170066
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.170046 31.838584
|
||
|
||
Converged root to diff. 0.000019 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -197.339795410680040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1531 % / 0.4367 %
|
||
|
||
||T1||/||T2|| : 12.9826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.700070 |
|
||
| 3 6 | 1 1 | 8 | | 0.700070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.007221 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.007221 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.003640 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.004307 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003640 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004307 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003771 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006158 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006158 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003423 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004292 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003423 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004292 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003771 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.004930 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006177 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012223 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012223 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.007655 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007896 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007655 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007896 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.004712 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004712 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.004930 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.006177 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008263 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006131 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003722 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003808 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004070 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006131 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008263 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003808 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006888 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006888 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003625 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003625 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.010544 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006885 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004004 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.004827 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006885 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.010544 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.007493 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.005242 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.005242 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010553 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007493 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006861 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005134 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005586 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005244 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006861 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005134 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005586 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004827 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003718 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003718 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003889 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003535 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.006534 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.004379 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003901 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011234 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.003323 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005598 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004978 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005809 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004714 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005809 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.008364 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004738 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003514 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004178 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003723 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003711 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003799 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003345 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003771 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003729 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004312 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004009 |
|
||
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003075 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.004343 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003236 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004151 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003209 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005315 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004460 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003224 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003362 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003889 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003535 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.006534 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003901 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011234 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.004379 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.003323 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005598 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005809 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004714 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004978 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.008364 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004738 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.003514 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004178 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005809 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003723 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003799 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003345 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003711 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003771 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004312 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004009 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003729 |
|
||
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003075 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.004343 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004151 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003224 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003236 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003209 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004460 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003362 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004070 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003722 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012534 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008075 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005244 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010553 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008016 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003501 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005389 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004004 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.003964 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003679 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003161 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006367 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003981 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003501 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003679 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003161 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006367 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003981 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008016 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005389 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008075 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012534 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199409
|
||
|
||
|
||
Printed all double excitations greater than 0.003072
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.1530809991
|
||
Total MP2 energy: -198.4970458885
|
||
Total CC2 energy: -198.4979650992
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.4277440 | 38.85089 | 313353.593 | 98.62 |
|
||
| ^1Ag | 2 | 1.5200684 | 41.36317 | 333616.457 | 97.32 |
|
||
| ^1Ag | 3 | 1.6011966 | 43.57078 | 351422.028 | 97.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.2983825 | 35.33079 | 284962.023 | 99.68 |
|
||
| ^3Ag | 2 | 1.3739741 | 37.38774 | 301552.458 | 99.56 |
|
||
| ^3Ag | 3 | 1.4982494 | 40.76944 | 328827.726 | 99.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.7638524 | 20.78548 | 167646.219 | 98.07 |
|
||
| ^1B3u | 2 | 1.3179701 | 35.86379 | 289260.990 | 97.71 |
|
||
| ^1B3u | 3 | 1.7329477 | 47.15590 | 380338.045 | 98.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.7033107 | 19.13806 | 154358.859 | 99.37 |
|
||
| ^3B3u | 2 | 1.2748869 | 34.69144 | 279805.330 | 99.24 |
|
||
| ^3B3u | 3 | 1.7003396 | 46.26859 | 373181.408 | 99.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.7638524 | 20.78548 | 167646.219 | 98.07 |
|
||
| ^1B2u | 2 | 1.3179701 | 35.86379 | 289260.990 | 97.71 |
|
||
| ^1B2u | 3 | 1.7329477 | 47.15590 | 380338.045 | 98.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.7033107 | 19.13806 | 154358.859 | 99.37 |
|
||
| ^3B2u | 2 | 1.2748869 | 34.69144 | 279805.330 | 99.24 |
|
||
| ^3B2u | 3 | 1.7003396 | 46.26859 | 373181.408 | 99.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.4160075 | 38.53152 | 310777.726 | 98.56 |
|
||
| ^1B1g | 2 | 1.4277439 | 38.85089 | 313353.558 | 98.43 |
|
||
| ^1B1g | 3 | 1.7938168 | 48.81224 | 393697.279 | 97.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.3739746 | 37.38775 | 301552.571 | 99.56 |
|
||
| ^3B1g | 2 | 1.4169437 | 38.55700 | 310983.192 | 99.47 |
|
||
| ^3B1g | 3 | 1.7686153 | 48.12647 | 388166.184 | 98.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 1.2121134 | 32.98328 | 266028.132 | 98.49 |
|
||
| ^1B1u | 2 | 1.2693369 | 34.54041 | 278587.235 | 97.96 |
|
||
| ^1B1u | 3 | 1.3242962 | 36.03593 | 290649.423 | 97.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 1.1163195 | 30.37660 | 245003.801 | 99.58 |
|
||
| ^3B1u | 2 | 1.1711355 | 31.86822 | 257034.520 | 99.50 |
|
||
| ^3B1u | 3 | 1.2048340 | 32.78520 | 264430.501 | 99.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 1.1905266 | 32.39588 | 261290.382 | 98.12 |
|
||
| ^1B2g | 2 | 1.3365574 | 36.36958 | 293340.450 | 97.29 |
|
||
| ^1B2g | 3 | 1.4147804 | 38.49813 | 310508.405 | 97.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 1.1794500 | 32.09447 | 258859.357 | 99.44 |
|
||
| ^3B2g | 2 | 1.2764968 | 34.73524 | 280158.654 | 99.19 |
|
||
| ^3B2g | 3 | 1.3723942 | 37.34474 | 301205.698 | 99.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 1.1905266 | 32.39588 | 261290.382 | 98.12 |
|
||
| ^1B3g | 2 | 1.3365574 | 36.36958 | 293340.450 | 97.29 |
|
||
| ^1B3g | 3 | 1.4147804 | 38.49813 | 310508.405 | 97.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 1.1794500 | 32.09447 | 258859.357 | 99.44 |
|
||
| ^3B3g | 2 | 1.2764968 | 34.73524 | 280158.654 | 99.19 |
|
||
| ^3B3g | 3 | 1.3723942 | 37.34474 | 301205.698 | 99.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.2086031 | 32.88776 | 265257.711 | 98.53 |
|
||
| ^1Au | 2 | 1.2121132 | 32.98328 | 266028.104 | 98.49 |
|
||
| ^1Au | 3 | 2.0072032 | 54.61878 | 440530.186 | 97.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.1711357 | 31.86822 | 257034.568 | 99.50 |
|
||
| ^3Au | 2 | 1.2099183 | 32.92355 | 265546.368 | 99.44 |
|
||
| ^3Au | 3 | 1.9824088 | 53.94409 | 435088.432 | 98.92 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.0702210630
|
||
2 ^1Ag -196.9778966611
|
||
3 ^1Ag -196.8967685103
|
||
1 ^3Ag -197.1995825771
|
||
2 ^3Ag -197.1239909937
|
||
3 ^3Ag -196.9997157261
|
||
1 ^1B3u -197.7341127163
|
||
2 ^1B3u -197.1799950407
|
||
3 ^1B3u -196.7650174408
|
||
1 ^3B3u -197.7946543812
|
||
2 ^3B3u -197.2230781975
|
||
3 ^3B3u -196.7976254771
|
||
1 ^1B2u -197.7341127163
|
||
2 ^1B2u -197.1799950407
|
||
3 ^1B2u -196.7650174408
|
||
1 ^3B2u -197.7946543812
|
||
2 ^3B2u -197.2230781975
|
||
3 ^3B2u -196.7976254771
|
||
1 ^1B1g -197.0819575779
|
||
2 ^1B1g -197.0702212227
|
||
3 ^1B1g -196.7041482909
|
||
1 ^3B1g -197.1239904751
|
||
2 ^3B1g -197.0810214066
|
||
3 ^3B1g -196.7293498138
|
||
1 ^1B1u -197.2858517322
|
||
2 ^1B1u -197.2286282469
|
||
3 ^1B1u -197.1736688744
|
||
1 ^3B1u -197.3816456345
|
||
2 ^3B1u -197.3268296425
|
||
3 ^3B1u -197.2931310732
|
||
1 ^1B2g -197.3074385074
|
||
2 ^1B2g -197.1614076547
|
||
3 ^1B2g -197.0831846940
|
||
1 ^3B2g -197.3185150740
|
||
2 ^3B2g -197.2214683353
|
||
3 ^3B2g -197.1255709449
|
||
1 ^1B3g -197.3074385074
|
||
2 ^1B3g -197.1614076547
|
||
3 ^1B3g -197.0831846940
|
||
1 ^3B3g -197.3185150740
|
||
2 ^3B3g -197.2214683353
|
||
3 ^3B3g -197.1255709449
|
||
1 ^1Au -197.2893620294
|
||
2 ^1Au -197.2858518575
|
||
3 ^1Au -196.4907618660
|
||
1 ^3Au -197.3268294263
|
||
2 ^3Au -197.2880468124
|
||
3 ^3Au -196.5155563196
|
||
|
||
|
||
Total SCF energy: -198.1530809991
|
||
Total RSTAR energy: -198.4979650992
|
||
Total CCSD energy: -198.5061846379
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.4239324 | 38.74717 | 312517.046 | 97.96 |
|
||
| ^1Ag | 2 | 1.4996709 | 40.80812 | 329139.707 | 92.43 |
|
||
| ^1Ag | 3 | 1.5963921 | 43.44004 | 350367.555 | 95.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.2955004 | 35.25236 | 284329.462 | 99.65 |
|
||
| ^3Ag | 2 | 1.3716647 | 37.32490 | 301045.603 | 99.52 |
|
||
| ^3Ag | 3 | 1.4906370 | 40.56229 | 327156.993 | 99.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.7646312 | 20.80667 | 167817.143 | 97.75 |
|
||
| ^1B3u | 2 | 1.3137940 | 35.75015 | 288344.441 | 96.87 |
|
||
| ^1B3u | 3 | 1.7273245 | 47.00289 | 379103.903 | 97.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.7033114 | 19.13808 | 154359.012 | 99.33 |
|
||
| ^3B3u | 2 | 1.2691535 | 34.53542 | 278547.001 | 99.05 |
|
||
| ^3B3u | 3 | 1.6945043 | 46.10981 | 371900.708 | 99.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.7646312 | 20.80667 | 167817.143 | 97.75 |
|
||
| ^1B2u | 2 | 1.3137940 | 35.75015 | 288344.441 | 96.87 |
|
||
| ^1B2u | 3 | 1.7273245 | 47.00289 | 379103.903 | 97.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.7033114 | 19.13808 | 154359.012 | 99.33 |
|
||
| ^3B2u | 2 | 1.2691535 | 34.53542 | 278547.001 | 99.05 |
|
||
| ^3B2u | 3 | 1.6945043 | 46.10981 | 371900.708 | 99.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.4139633 | 38.47590 | 310329.064 | 98.27 |
|
||
| ^1B1g | 2 | 1.4239331 | 38.74719 | 312517.196 | 97.57 |
|
||
| ^1B1g | 3 | 1.6971503 | 46.18181 | 372481.443 | 0.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.3716625 | 37.32484 | 301045.128 | 99.52 |
|
||
| ^3B1g | 2 | 1.4120096 | 38.42274 | 309900.285 | 99.24 |
|
||
| ^3B1g | 3 | 1.6557601 | 45.05552 | 363397.325 | 4.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 1.2103988 | 32.93663 | 265651.832 | 98.15 |
|
||
| ^1B1u | 2 | 1.2705657 | 34.57385 | 278856.946 | 97.64 |
|
||
| ^1B1u | 3 | 1.3237160 | 36.02014 | 290522.076 | 97.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 1.1139463 | 30.31202 | 244482.941 | 99.55 |
|
||
| ^3B1u | 2 | 1.1693435 | 31.81946 | 256641.233 | 99.45 |
|
||
| ^3B1u | 3 | 1.2033622 | 32.74515 | 264107.475 | 99.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 1.1832745 | 32.19854 | 259698.734 | 97.21 |
|
||
| ^1B2g | 2 | 1.3330273 | 36.27352 | 292565.677 | 96.38 |
|
||
| ^1B2g | 3 | 1.4117652 | 38.41608 | 309846.634 | 97.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 1.1736414 | 31.93641 | 257584.509 | 99.31 |
|
||
| ^3B2g | 2 | 1.2727690 | 34.63381 | 279340.511 | 99.01 |
|
||
| ^3B2g | 3 | 1.3705359 | 37.29418 | 300797.861 | 99.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 1.1832745 | 32.19854 | 259698.734 | 97.21 |
|
||
| ^1B3g | 2 | 1.3330273 | 36.27352 | 292565.677 | 96.38 |
|
||
| ^1B3g | 3 | 1.4117652 | 38.41608 | 309846.634 | 97.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 1.1736414 | 31.93641 | 257584.509 | 99.31 |
|
||
| ^3B3g | 2 | 1.2727690 | 34.63381 | 279340.511 | 99.01 |
|
||
| ^3B3g | 3 | 1.3705359 | 37.29418 | 300797.861 | 99.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.2065825 | 32.83278 | 264814.239 | 98.23 |
|
||
| ^1Au | 2 | 1.2103988 | 32.93663 | 265651.832 | 98.15 |
|
||
| ^1Au | 3 | 2.0003519 | 54.43234 | 439026.494 | 94.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.1693442 | 31.81947 | 256641.375 | 99.45 |
|
||
| ^3Au | 2 | 1.2071169 | 32.84732 | 264931.531 | 99.37 |
|
||
| ^3Au | 3 | 1.9765896 | 53.78574 | 433811.276 | 98.39 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.0822521918
|
||
2 ^1Ag -197.0065137728
|
||
3 ^1Ag -196.9097925799
|
||
1 ^3Ag -197.2106842755
|
||
2 ^3Ag -197.1345199295
|
||
3 ^3Ag -197.0155476827
|
||
1 ^1B3u -197.7415534679
|
||
2 ^1B3u -197.1923906822
|
||
3 ^1B3u -196.7788601430
|
||
1 ^3B3u -197.8028732250
|
||
2 ^3B3u -197.2370311040
|
||
3 ^3B3u -196.8116803172
|
||
1 ^1B2u -197.7415534679
|
||
2 ^1B2u -197.1923906822
|
||
3 ^1B2u -196.7788601430
|
||
1 ^3B2u -197.8028732250
|
||
2 ^3B2u -197.2370311040
|
||
3 ^3B2u -196.8116803172
|
||
1 ^1B1g -197.0922213692
|
||
2 ^1B1g -197.0822515055
|
||
3 ^1B1g -196.8090342909
|
||
1 ^3B1g -197.1345220951
|
||
2 ^3B1g -197.0941750305
|
||
3 ^3B1g -196.8504245814
|
||
1 ^1B1u -197.2957858218
|
||
2 ^1B1u -197.2356188912
|
||
3 ^1B1u -197.1824686470
|
||
1 ^3B1u -197.3922383839
|
||
2 ^3B1u -197.3368411310
|
||
3 ^3B1u -197.3028224262
|
||
1 ^1B2g -197.3229101303
|
||
2 ^1B2g -197.1731573162
|
||
3 ^1B2g -197.0944194835
|
||
1 ^3B2g -197.3325432465
|
||
2 ^3B2g -197.2334156094
|
||
3 ^3B2g -197.1356487256
|
||
1 ^1B3g -197.3229101303
|
||
2 ^1B3g -197.1731573162
|
||
3 ^1B3g -197.0944194835
|
||
1 ^3B3g -197.3325432465
|
||
2 ^3B3g -197.2334156094
|
||
3 ^3B3g -197.1356487256
|
||
1 ^1Au -197.2996021736
|
||
2 ^1Au -197.2957858218
|
||
3 ^1Au -196.5058327271
|
||
1 ^3Au -197.3368404848
|
||
2 ^3Au -197.2990677527
|
||
3 ^3Au -196.5295950084
|
||
|
||
|
||
Total SCF energy: -198.1530809991
|
||
Total RSTAR energy: -198.5061846379
|
||
Total CC3 energy: -198.5098418926
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.4235077 | 38.73561 | 312423.814 | 96.88 |
|
||
| ^1Ag | 2 | 1.4830855 | 40.35681 | 325499.639 | 79.55 |
|
||
| ^1Ag | 3 | 1.5556968 | 42.33266 | 341435.976 | 3.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.2967521 | 35.28642 | 284604.194 | 99.63 |
|
||
| ^3Ag | 2 | 1.3724138 | 37.34528 | 301210.014 | 99.48 |
|
||
| ^3Ag | 3 | 1.4941320 | 40.65740 | 327924.076 | 98.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.7676361 | 20.88844 | 168476.643 | 97.57 |
|
||
| ^1B3u | 2 | 1.3136542 | 35.74635 | 288313.777 | 96.44 |
|
||
| ^1B3u | 3 | 1.7274314 | 47.00580 | 379127.372 | 97.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.7062931 | 19.21921 | 155013.426 | 99.27 |
|
||
| ^3B3u | 2 | 1.2691557 | 34.53548 | 278547.467 | 98.92 |
|
||
| ^3B3u | 3 | 1.6946634 | 46.11414 | 371935.622 | 99.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.7676361 | 20.88844 | 168476.643 | 97.57 |
|
||
| ^1B2u | 2 | 1.3136542 | 35.74635 | 288313.777 | 96.44 |
|
||
| ^1B2u | 3 | 1.7274314 | 47.00580 | 379127.372 | 97.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.7062931 | 19.21921 | 155013.426 | 99.27 |
|
||
| ^3B2u | 2 | 1.2691557 | 34.53548 | 278547.467 | 98.92 |
|
||
| ^3B2u | 3 | 1.6946634 | 46.11414 | 371935.622 | 99.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.4148728 | 38.50065 | 310528.683 | 98.16 |
|
||
| ^1B1g | 2 | 1.4235060 | 38.73557 | 312423.446 | 95.90 |
|
||
| ^1B1g | 3 | 1.5556972 | 42.33267 | 341436.062 | 2.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.3724061 | 37.34507 | 301208.321 | 99.48 |
|
||
| ^3B1g | 2 | 1.4109972 | 38.39519 | 309678.082 | 98.40 |
|
||
| ^3B1g | 3 | 1.5096807 | 41.08050 | 331336.618 | 14.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 1.2111844 | 32.95800 | 265824.239 | 98.00 |
|
||
| ^1B1u | 2 | 1.2735856 | 34.65603 | 279519.735 | 97.41 |
|
||
| ^1B1u | 3 | 1.3246842 | 36.04649 | 290734.566 | 97.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 1.1149620 | 30.33966 | 244705.872 | 99.52 |
|
||
| ^3B1u | 2 | 1.1700622 | 31.83901 | 256798.963 | 99.41 |
|
||
| ^3B1u | 3 | 1.2065421 | 32.83168 | 264805.388 | 99.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 1.1855894 | 32.26153 | 260206.793 | 96.90 |
|
||
| ^1B2g | 2 | 1.3365934 | 36.37056 | 293348.341 | 95.78 |
|
||
| ^1B2g | 3 | 1.4129675 | 38.44880 | 310110.510 | 96.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 1.1764489 | 32.01280 | 258200.677 | 99.24 |
|
||
| ^3B2g | 2 | 1.2759190 | 34.71952 | 280031.854 | 98.85 |
|
||
| ^3B2g | 3 | 1.3719050 | 37.33144 | 301098.349 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 1.1855894 | 32.26153 | 260206.793 | 96.90 |
|
||
| ^1B3g | 2 | 1.3365934 | 36.37056 | 293348.341 | 95.78 |
|
||
| ^1B3g | 3 | 1.4129675 | 38.44880 | 310110.510 | 96.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 1.1764489 | 32.01280 | 258200.677 | 99.24 |
|
||
| ^3B3g | 2 | 1.2759190 | 34.71952 | 280031.854 | 98.85 |
|
||
| ^3B3g | 3 | 1.3719050 | 37.33144 | 301098.349 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.2073631 | 32.85402 | 264985.564 | 98.10 |
|
||
| ^1Au | 2 | 1.2111823 | 32.95795 | 265823.794 | 98.00 |
|
||
| ^1Au | 3 | 1.9747388 | 53.73538 | 433405.058 | 6.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.1700465 | 31.83858 | 256795.518 | 99.41 |
|
||
| ^3Au | 2 | 1.2079398 | 32.86971 | 265112.145 | 99.30 |
|
||
| ^3Au | 3 | 1.9510585 | 53.09100 | 428207.838 | 0.56 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.0863342413
|
||
2 ^1Ag -197.0267563984
|
||
3 ^1Ag -196.9541451028
|
||
1 ^3Ag -197.2130897589
|
||
2 ^3Ag -197.1374280751
|
||
3 ^3Ag -197.0157098526
|
||
1 ^1B3u -197.7422058165
|
||
2 ^1B3u -197.1961876556
|
||
3 ^1B3u -196.7824104661
|
||
1 ^3B3u -197.8035487502
|
||
2 ^3B3u -197.2406862393
|
||
3 ^3B3u -196.8151784903
|
||
1 ^1B2u -197.7422058165
|
||
2 ^1B2u -197.1961876556
|
||
3 ^1B2u -196.7824104661
|
||
1 ^3B2u -197.8035487502
|
||
2 ^3B2u -197.2406862393
|
||
3 ^3B2u -196.8151784903
|
||
1 ^1B1g -197.0949690936
|
||
2 ^1B1g -197.0863359182
|
||
3 ^1B1g -196.9541447117
|
||
1 ^3B1g -197.1374357875
|
||
2 ^3B1g -197.0988447196
|
||
3 ^3B1g -197.0001611662
|
||
1 ^1B1u -197.2986575289
|
||
2 ^1B1u -197.2362562574
|
||
3 ^1B1u -197.1851577269
|
||
1 ^3B1u -197.3948798902
|
||
2 ^3B1u -197.3397797155
|
||
3 ^3B1u -197.3032997588
|
||
1 ^1B2g -197.3242524971
|
||
2 ^1B2g -197.1732484920
|
||
3 ^1B2g -197.0968744298
|
||
1 ^3B2g -197.3333930366
|
||
2 ^3B2g -197.2339228744
|
||
3 ^3B2g -197.1379368560
|
||
1 ^1B3g -197.3242524971
|
||
2 ^1B3g -197.1732484920
|
||
3 ^1B3g -197.0968744298
|
||
1 ^3B3g -197.3333930366
|
||
2 ^3B3g -197.2339228744
|
||
3 ^3B3g -197.1379368560
|
||
1 ^1Au -197.3024788130
|
||
2 ^1Au -197.2986595571
|
||
3 ^1Au -196.5351031292
|
||
1 ^3Au -197.3397954107
|
||
2 ^3Au -197.3019020699
|
||
3 ^3Au -196.5587834049
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1109.455 224.162
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:03:41 2019
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 18 minutes 30 seconds
|
||
Total wall time used in DALTON: 3 minutes 44 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:03:41 2019
|
||
Host name : nazare089.cluster
|