19509 lines
958 KiB
Plaintext
19509 lines
958 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 10:00:56 2019
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Host name : nazare090.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
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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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 1.800
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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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|
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.90000000 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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||
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* Group multiplication table
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||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
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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 0.9000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000
|
||
|
||
|
||
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: 0.952519 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 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 0.952519
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 8.618553 0.000000 1.000000 0.000000
|
||
IC 8.618553 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 58638.50 MHz ( 1.955970 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 45.000000000000 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
|
||
-26.413340 -2.104435 -0.721991
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.891598
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.891598
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.409850 -1.326934 -0.393848
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.568402
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.568402
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:00:56 2019
|
||
Host name : nazare090.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 -197.860722817 4.00D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.988401
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.305591048 8.10D-01 -4.45D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.979764
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.331661853 2.34D-01 -2.61D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.987844
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.333784066 3.98D-02 -2.12D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.985407
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.333865434 3.47D-03 -8.14D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.985723
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.333866007 3.98D-04 -5.73D-07 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.985696
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.333866016 2.92D-05 -9.53D-09 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.985697
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.333866016 1.76D-06 -3.79D-11 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.985697
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.333866016 2.65D-07 -8.53D-14 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.333866016069 2.65D-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 -26.36828210 -2.26100896 -0.94351106 1.32916300 1.51522498
|
||
3.57342390 4.57717796 7.66586472
|
||
|
||
2 B3u -1.01736699 1.32640217 3.25429185
|
||
|
||
3 B2u -1.01736699 1.32640217 3.25429185
|
||
|
||
4 B1g 3.57342390
|
||
|
||
5 B1u -26.36677097 -1.31717643 0.73793480 1.42894256 2.52739824
|
||
4.16186592 5.64073436 8.40414861
|
||
|
||
6 B2g -0.48893008 1.49511921 5.21401363
|
||
|
||
7 B3g -0.48893008 1.49511921 5.21401363
|
||
|
||
8 Au 4.16186592
|
||
|
||
E(LUMO) : 0.73793480 au (symmetry 5)
|
||
- E(HOMO) : -0.48893008 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 1.22686488 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: -198.333866016069
|
||
@ Nuclear repulsion: 45.000000000000
|
||
@ Electronic energy: -243.333866016069
|
||
|
||
@ Final gradient norm: 0.000000265047
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:00:56 2019
|
||
Host name : nazare090.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 -0.0005 -0.0170 -0.1320 -0.3783 0.0000 0.1727
|
||
2 F :s 0.0048 0.6475 0.2087 -0.4388 -1.6219 0.0000 0.6285
|
||
3 F :s -0.0016 -0.1551 0.2068 0.2802 2.0011 -0.0000 -0.6251
|
||
4 F :pz -0.0023 -0.3033 0.6756 0.6958 -0.3167 -0.0000 -0.4757
|
||
5 F :pz 0.0018 0.1016 -0.0972 -1.1957 0.3158 0.0000 0.5722
|
||
6 F :dxx -0.0006 -0.0046 0.0038 -0.0001 -0.0803 -0.3418 0.2542
|
||
7 F :dyy -0.0006 -0.0046 0.0038 -0.0001 -0.0803 0.3418 0.2542
|
||
8 F :dzz -0.0008 0.0208 -0.0235 -0.0771 -0.1142 -0.0000 -0.3452
|
||
|
||
Orbital 8
|
||
1 F :s 0.3861
|
||
2 F :s 2.8772
|
||
3 F :s -0.9464
|
||
4 F :pz -0.0784
|
||
6 F :dxx -0.5759
|
||
7 F :dyy -0.5759
|
||
8 F :dzz -0.5286
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.6821 -0.9217 0.2230
|
||
2 F :px -0.0689 1.0425 -0.1103
|
||
3 F :dxz -0.0368 0.0573 0.6219
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.6821 -0.9217 0.2230
|
||
2 F :py -0.0689 1.0425 -0.1103
|
||
3 F :dyz -0.0368 0.0573 0.6219
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.6835
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7077 0.0018 0.0311 0.0092 0.6307 0.0000 -0.1093
|
||
2 F :s 0.0041 0.6880 -0.3473 0.1093 2.4541 0.0000 -0.1735
|
||
3 F :s -0.0029 0.1108 -1.9331 -0.8160 -6.0137 -0.0000 2.2283
|
||
4 F :pz -0.0029 0.2327 0.4203 -1.1127 -0.0771 0.0000 -0.8390
|
||
5 F :pz 0.0023 -0.0632 1.5038 1.5234 2.0377 0.0000 -0.7437
|
||
6 F :dxx -0.0005 0.0032 0.0024 0.0140 0.1049 -0.3667 -0.2986
|
||
7 F :dyy -0.0005 0.0032 0.0024 0.0140 0.1049 0.3667 -0.2986
|
||
8 F :dzz 0.0000 -0.0107 0.0099 -0.0888 0.1089 -0.0000 0.6233
|
||
|
||
Orbital 8
|
||
1 F :s 0.2342
|
||
2 F :s 2.3782
|
||
3 F :s 1.0625
|
||
4 F :pz 0.3771
|
||
5 F :pz -0.9191
|
||
6 F :dxx -0.6235
|
||
7 F :dyy -0.6235
|
||
8 F :dzz -0.7651
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7772 -0.9093 -0.0816
|
||
2 F :px 0.0949 1.5472 -0.2568
|
||
3 F :dxz 0.0040 -0.0013 0.8872
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7772 -0.9093 -0.0816
|
||
2 F :py 0.0949 1.5472 -0.2568
|
||
3 F :dyz 0.0040 -0.0013 0.8872
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.7333
|
||
|
||
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 10:00:56 2019
|
||
Host name : nazare090.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 -26.3683
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3668
|
||
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 : -198.6828025867033887
|
||
Iter. 1: Coupled cluster CC2 energy : -198.6827489300391960
|
||
Iter. 2: Coupled cluster CC2 energy : -198.6837426361297503
|
||
Iter. 3: Coupled cluster CC2 energy : -198.6838059994103105
|
||
Iter. 4: Coupled cluster CC2 energy : -198.6838035758221963
|
||
Iter. 5: Coupled cluster CC2 energy : -198.6838037491657190
|
||
Iter. 6: Coupled cluster CC2 energy : -198.6838037637408831
|
||
Iter. 7: Coupled cluster CC2 energy : -198.6838037691744603
|
||
|
||
CC2 energy converged to within 0.10D-07 is -198.683803769174
|
||
Final 2-norm of the CC vector function: 8.46822780D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.3338660161
|
||
|
||
Total MP2 energy: -198.6828025867
|
||
|
||
Total CC2 energy: -198.6838037692
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 1.4559995960 39.6197644174
|
||
2 1.4766560340 40.1818546875
|
||
3 1.5908476011 43.2891652940
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.227804173135439
|
||
@@ 1 2 -197.207147735159253
|
||
@@ 1 3 -197.092956168037659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.6198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4947 %
|
||
|
||
Double Excitation Contribution : 1.5053 %
|
||
|
||
||T1||/||T2|| : 8.0889
|
||
|
||
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 | | -0.694295 |
|
||
| 7 7 | 1 1 | 23 | | 0.694295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | 832 | 0.025028 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | 859 | -0.025028 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | 0.028085 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | -0.028085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.198489
|
||
|
||
Printed all double excitations greater than 0.024538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.1819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7233 %
|
||
|
||
Double Excitation Contribution : 3.2767 %
|
||
|
||
||T1||/||T2|| : 5.4331
|
||
|
||
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 | | 0.923585 |
|
||
| 6 6 | 1 1 | 21 | | -0.204955 |
|
||
| 7 7 | 1 1 | 23 | | -0.204955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 5 5 | 2 1 1 1 | 16 15 | 135 | -0.036567 |
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.038155 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.038155 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.041592 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.062902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.196696
|
||
|
||
Printed all double excitations greater than 0.036203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.2892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1921 %
|
||
|
||
Double Excitation Contribution : 2.8079 %
|
||
|
||
||T1||/||T2|| : 5.8834
|
||
|
||
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 | | 0.261586 |
|
||
| 2 2 | 1 1 | 11 | | -0.236149 |
|
||
| 3 3 | 1 1 | 13 | | -0.236149 |
|
||
| 5 5 | 1 1 | 15 | | 0.264280 |
|
||
| 6 6 | 1 1 | 21 | | 0.593069 |
|
||
| 7 7 | 1 1 | 23 | | 0.593069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.035358 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | -0.035358 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | 0.053109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.197172
|
||
|
||
Printed all double excitations greater than 0.033514
|
||
|
||
--------------------------
|
||
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 1.3132161532 35.7344292947
|
||
2 1.4013830789 38.1335733847
|
||
3 1.4375558256 39.1178838939
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.370587616003291
|
||
@@ 1 2 -197.282420690296874
|
||
@@ 1 3 -197.246247943566743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6397 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1401 % / 0.2203 %
|
||
|
||
||T1||/||T2|| : 16.6287
|
||
|
||
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 | | 0.214124 |
|
||
| 3 3 | 1 1 | 13 | | 0.214124 |
|
||
| 5 5 | 1 1 | 15 | | 0.440021 |
|
||
| 6 6 | 1 1 | 21 | | 0.583909 |
|
||
| 7 7 | 1 1 | 23 | | 0.583909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 2 1 1 2 | 16 6 | (+) 126 | 0.002765 |
|
||
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.003830 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.004441 |
|
||
| 5 1 5 1 | 2 2 1 2 | 16 7 | (+) 127 | -0.002486 |
|
||
| 5 1 5 1 | 2 4 1 2 | 16 9 | (+) 129 | 0.002899 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.004216 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | -0.002537 |
|
||
| 6 1 6 1 | 1 2 1 2 | 21 7 | (+) 217 | -0.003156 |
|
||
| 6 1 6 1 | 1 2 1 2 | 21 7 | (-) 217 | 0.003003 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.004216 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | -0.002537 |
|
||
| 7 1 7 1 | 1 2 1 2 | 23 7 | (+) 260 | -0.003156 |
|
||
| 7 1 7 1 | 1 2 1 2 | 23 7 | (-) 260 | 0.003003 |
|
||
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.002486 |
|
||
| 5 2 5 2 | 2 1 1 1 | 16 11 | (+) 131 | -0.004189 |
|
||
| 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | 0.004256 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.004134 |
|
||
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003878 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.005979 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003352 |
|
||
| 5 3 5 3 | 2 1 1 1 | 16 13 | (+) 133 | -0.004189 |
|
||
| 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | 0.004256 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.005979 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003352 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.004134 |
|
||
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003878 |
|
||
| 5 5 5 5 | 3 1 1 1 | 17 15 | (-) 151 | 0.002749 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.003115 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | -0.006782 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | -0.003391 |
|
||
| 6 5 6 5 | 1 3 1 1 | 21 17 | (-) 227 | -0.004164 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.003115 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | -0.006782 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | -0.003391 |
|
||
| 7 5 7 5 | 1 3 1 1 | 23 17 | (-) 270 | -0.004164 |
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.011003 |
|
||
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.003021 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.010303 |
|
||
| 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | -0.006051 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | (+) 382 | -0.003511 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | -0.002483 |
|
||
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004523 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.002582 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.002582 |
|
||
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.003065 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.003065 |
|
||
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.002847 |
|
||
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | 0.002847 |
|
||
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.003021 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.010303 |
|
||
| 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | -0.006051 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | (+) 585 | -0.003511 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | -0.002483 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.002582 |
|
||
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004523 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.002582 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.003065 |
|
||
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.003065 |
|
||
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | -0.002847 |
|
||
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.002847 |
|
||
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.003736 |
|
||
| 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.003093 |
|
||
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.003736 |
|
||
| 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.003093 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.006399 |
|
||
| 5 5 1 1 | 2 1 2 1 | 8 1 | (+) 775 | -0.004796 |
|
||
| 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | -0.006060 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.009353 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 825 | -0.005138 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.002663 |
|
||
| 6 5 2 1 | 1 2 1 1 | 13 2 | (+) 826 | 0.002555 |
|
||
| 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.003066 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009230 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006902 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.009490 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | (+) 852 | -0.005138 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.002663 |
|
||
| 7 5 3 1 | 1 2 1 1 | 15 2 | (+) 853 | 0.002555 |
|
||
| 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.003066 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009230 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006902 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.009490 |
|
||
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | -0.002844 |
|
||
| 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.005885 |
|
||
| 1 5 5 1 | 2 2 1 2 | 18 8 | (-) 907 | 0.003102 |
|
||
| 2 5 6 1 | 1 1 1 1 | 22 1 | (-) 978 | -0.006389 |
|
||
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | 0.006265 |
|
||
| 2 5 6 1 | 1 2 1 2 | 22 8 | (-) 985 | -0.002653 |
|
||
| 3 5 7 1 | 1 1 1 1 | 24 1 | (-) 1023 | -0.006389 |
|
||
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | 0.006265 |
|
||
| 3 5 7 1 | 1 2 1 2 | 24 8 | (-) 1030 | -0.002653 |
|
||
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.008235 |
|
||
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.004306 |
|
||
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009719 |
|
||
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.004847 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.008436 |
|
||
| 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.004097 |
|
||
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.004306 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.008436 |
|
||
| 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.004097 |
|
||
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009719 |
|
||
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.004847 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.006145 |
|
||
| 3 2 7 6 | 2 1 1 1 | 25 22 | (+) 1068 | -0.002532 |
|
||
| 3 2 7 6 | 1 2 1 1 | 24 23 | (+) 1045 | -0.002532 |
|
||
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.002471 |
|
||
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.002471 |
|
||
| 1 5 6 2 | 3 1 1 1 | 16 5 | (-) 1196 | -0.002941 |
|
||
| 4 5 7 2 | 1 1 1 1 | 19 5 | (-) 1247 | 0.002941 |
|
||
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.002471 |
|
||
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.002471 |
|
||
| 4 5 6 3 | 1 1 1 1 | 14 6 | (-) 1358 | 0.002941 |
|
||
| 1 5 7 3 | 3 1 1 1 | 17 6 | (-) 1403 | 0.002941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199639
|
||
|
||
|
||
Printed all double excitations greater than 0.002401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.1336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5356 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1465 % / 0.3179 %
|
||
|
||
||T1||/||T2|| : 14.6394
|
||
|
||
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 | | 0.682850 |
|
||
| 7 7 | 1 1 | 23 | | -0.682850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.015263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.199535
|
||
|
||
|
||
Printed all double excitations greater than 0.013630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2193 % / 0.5985 %
|
||
|
||
||T1||/||T2|| : 11.0126
|
||
|
||
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 | | 0.854547 |
|
||
| 6 6 | 1 1 | 21 | | -0.311102 |
|
||
| 7 7 | 1 1 | 23 | | -0.311102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.020931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.199181
|
||
|
||
|
||
Printed all double excitations greater than 0.018087
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6950432187 18.9130880659
|
||
2 1.2729230307 34.6379976594
|
||
3 1.7357894224 47.2332328814
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.988760550498540
|
||
@@ 2 2 -197.410880738426783
|
||
@@ 2 3 -196.948014346740251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1188 %
|
||
|
||
Double Excitation Contribution : 1.8812 %
|
||
|
||
||T1||/||T2|| : 7.2221
|
||
|
||
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 | | 0.971276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.030124 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.027963 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.032978 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.029469 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.029392 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.038241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.198110
|
||
|
||
Printed all double excitations greater than 0.027431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3484 %
|
||
|
||
Double Excitation Contribution : 2.6516 %
|
||
|
||
||T1||/||T2|| : 6.0591
|
||
|
||
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 | | 0.963917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.037057 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.052511 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.046552 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.036077 |
|
||
| 5 5 6 5 | 4 2 1 1 | 16 16 | 301 | -0.034760 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.036578 |
|
||
| 4 5 7 1 | 1 1 1 2 | 19 7 | 798 | -0.035210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.197331
|
||
|
||
Printed all double excitations greater than 0.032568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.2332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2482 %
|
||
|
||
Double Excitation Contribution : 1.7518 %
|
||
|
||
||T1||/||T2|| : 7.4889
|
||
|
||
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 | | 0.983118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.035019 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.044182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.198240
|
||
|
||
Printed all double excitations greater than 0.026471
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6273663700 17.0715073335
|
||
2 1.2388832983 33.7117294206
|
||
3 1.7049071156 46.3928825656
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.056437399211546
|
||
@@ 2 2 -197.444920470900684
|
||
@@ 2 3 -196.978896653548276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3825 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1918 % / 0.4257 %
|
||
|
||
||T1||/||T2|| : 12.6865
|
||
|
||
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 | | 0.969478 |
|
||
| 5 6 | 2 1 | 14 | | -0.223142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.019511 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.019015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.015716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2662 % / 0.5998 %
|
||
|
||
||T1||/||T2|| : 10.6991
|
||
|
||
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 | | 0.209253 |
|
||
| 5 6 | 2 1 | 14 | | 0.962251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.021723 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.020793 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.023196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.199132
|
||
|
||
|
||
Printed all double excitations greater than 0.018612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.3929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1592 % / 0.3689 %
|
||
|
||
||T1||/||T2|| : 13.7241
|
||
|
||
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 | | 0.966615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.015863 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.019962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.199471
|
||
|
||
|
||
Printed all double excitations greater than 0.014534
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6950432187 18.9130880659
|
||
2 1.2729230307 34.6379976594
|
||
3 1.7357894224 47.2332328814
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.988760550498540
|
||
@@ 3 2 -197.410880738426783
|
||
@@ 3 3 -196.948014346740280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1188 %
|
||
|
||
Double Excitation Contribution : 1.8812 %
|
||
|
||
||T1||/||T2|| : 7.2221
|
||
|
||
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 | | 0.971276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.027963 |
|
||
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.030124 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.032978 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.029392 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.038241 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.029469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.198110
|
||
|
||
Printed all double excitations greater than 0.027431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3484 %
|
||
|
||
Double Excitation Contribution : 2.6516 %
|
||
|
||
||T1||/||T2|| : 6.0591
|
||
|
||
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 | | 0.963917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.036077 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.036578 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.046552 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.052511 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.037057 |
|
||
| 5 5 7 5 | 6 3 1 1 | 19 17 | 323 | -0.034760 |
|
||
| 5 5 3 1 | 1 3 1 2 | 6 9 | 823 | -0.035210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.197331
|
||
|
||
Printed all double excitations greater than 0.032568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.2332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2482 %
|
||
|
||
Double Excitation Contribution : 1.7518 %
|
||
|
||
||T1||/||T2|| : 7.4889
|
||
|
||
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 | | 0.983118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.035019 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.044182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.198240
|
||
|
||
Printed all double excitations greater than 0.026471
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6273663700 17.0715073335
|
||
2 1.2388832983 33.7117294206
|
||
3 1.7049071156 46.3928825656
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.056437399211546
|
||
@@ 3 2 -197.444920470900684
|
||
@@ 3 3 -196.978896653548276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3825 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1918 % / 0.4257 %
|
||
|
||
||T1||/||T2|| : 12.6865
|
||
|
||
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 | | 0.969478 |
|
||
| 5 7 | 2 1 | 15 | | -0.223142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.019015 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.019511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.015716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2662 % / 0.5998 %
|
||
|
||
||T1||/||T2|| : 10.6991
|
||
|
||
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 | | 0.209253 |
|
||
| 5 7 | 2 1 | 15 | | 0.962251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.023196 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.021723 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.020793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.199132
|
||
|
||
|
||
Printed all double excitations greater than 0.018612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.3929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1592 % / 0.3689 %
|
||
|
||
||T1||/||T2|| : 13.7241
|
||
|
||
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 | | 0.966615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.015863 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.019962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.199471
|
||
|
||
|
||
Printed all double excitations greater than 0.014534
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.4445042867 39.3069611388
|
||
2 1.4559994637 39.6197608169
|
||
3 1.7693985248 48.1477830800
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.239299482456090
|
||
@@ 4 2 -197.227804305451969
|
||
@@ 4 3 -196.914405244331846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.3070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4632 %
|
||
|
||
Double Excitation Contribution : 1.5368 %
|
||
|
||
||T1||/||T2|| : 8.0044
|
||
|
||
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 | | -0.690478 |
|
||
| 7 6 | 1 1 | 8 | | 0.690485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.010042 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005438 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.008964 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.008964 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.005718 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.005718 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010042 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.008964 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008964 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.009026 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010296 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.010296 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005438 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005717 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.005717 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.010296 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.009026 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.010296 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006251 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005104 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.006251 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.006592 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005104 |
|
||
| 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 | 0.006592 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.006592 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.006592 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.005934 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.017670 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.015229 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.017670 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012601 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.009598 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.009502 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.005138 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.005611 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.005934 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.009722 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005934 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.009502 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.005138 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.005611 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.009722 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.005934 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.017671 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.012601 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.015229 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.017671 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.009598 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.005510 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.005824 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006224 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006224 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005232 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.005232 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.005510 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.005824 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006224 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.005232 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.006224 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.005232 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.005877 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.005877 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.005877 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.005877 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.015087 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013141 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.015478 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.019153 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.010410 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.024192 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.009381 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.006596 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014372 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.021465 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.012082 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.021465 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014372 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.015478 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.012082 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.009381 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.006596 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014372 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.019153 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.010410 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.015086 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.024192 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.013141 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014372 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.010285 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.006790 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.009636 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.013284 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.008783 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.007324 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.015582 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.007470 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.010285 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.016960 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.006791 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.013284 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.007631 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.015581 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.016959 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.007470 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.013283 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.008783 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.007324 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.013283 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.009635 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.007632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.198457
|
||
|
||
Printed all double excitations greater than 0.004959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.6198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2923 %
|
||
|
||
Double Excitation Contribution : 1.7077 %
|
||
|
||
||T1||/||T2|| : 7.5866
|
||
|
||
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 | | 0.693577 |
|
||
| 7 6 | 1 1 | 8 | | 0.693584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010108 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005473 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008579 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008976 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.005712 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.005332 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010108 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.008976 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008579 |
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 201 | -0.006026 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.009106 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010361 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.007550 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005473 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.005332 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.005712 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.007549 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.009106 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010361 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006288 |
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.018878 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.010947 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | -0.007161 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.006633 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.010949 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.007161 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.006288 |
|
||
| 5 5 7 6 | 2 3 1 1 | 15 15 | 281 | 0.005910 |
|
||
| 5 5 7 6 | 1 4 1 1 | 14 16 | 299 | 0.005910 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.006633 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.021906 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.015925 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.017734 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012544 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.009686 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.009586 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.005651 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.009801 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005972 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.009586 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005651 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.009801 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005972 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.017734 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.012544 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.015925 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.021907 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.009686 |
|
||
| 7 6 1 1 | 1 1 1 1 | 1 1 | 626 | -0.005588 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.005623 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.005862 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006264 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005266 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | -0.005623 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.005862 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006264 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.005266 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.005921 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | -0.005920 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.015722 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013533 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.015987 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.018625 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.010426 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.025005 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.009707 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006799 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014678 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.022678 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.012464 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.022678 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.017633 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.015987 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.012464 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.009707 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.006799 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.017633 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.018625 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.010426 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.015722 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.025005 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013533 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014678 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.011082 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007265 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006582 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.016269 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.009887 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.008230 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.016545 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.008141 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | 0.011082 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.018280 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.007265 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.013687 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.008235 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.016547 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.018279 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.008141 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.016268 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.009887 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008230 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.013685 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.006582 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.008235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.198285
|
||
|
||
Printed all double excitations greater than 0.005227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.1478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8812 %
|
||
|
||
Double Excitation Contribution : 3.1188 %
|
||
|
||
||T1||/||T2|| : 5.5735
|
||
|
||
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 | | 0.690568 |
|
||
| 3 2 | 1 1 | 3 | | 0.690731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.038576 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.042592 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.044258 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.042585 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.038571 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.044253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196856
|
||
|
||
Printed all double excitations greater than 0.035320
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.4013837733 38.1335922800
|
||
2 1.4453903554 39.3310722928
|
||
3 1.7450125914 47.4842080756
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.282419995905713
|
||
@@ 4 2 -197.238413413823935
|
||
@@ 4 3 -196.938791177783770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.1336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5356 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1465 % / 0.3179 %
|
||
|
||
||T1||/||T2|| : 14.6396
|
||
|
||
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 | | 0.682849 |
|
||
| 7 6 | 1 1 | 8 | | 0.682850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004917 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004201 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.002740 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.005446 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.007003 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002756 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004425 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005624 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004105 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.002857 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004917 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005624 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004105 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002756 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004425 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005221 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003675 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002796 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005029 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004201 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.002740 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.005447 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.007003 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.002857 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002796 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005029 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005221 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003675 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003064 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003064 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.003237 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.004028 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.003237 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004574 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.006241 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004589 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.006241 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004574 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004589 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.008638 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007425 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005573 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006626 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.009141 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005791 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.004677 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003626 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.004626 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.002842 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002755 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004744 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002913 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003626 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.004626 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.002842 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002755 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.004744 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002913 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006626 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.009140 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005791 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007425 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.008637 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005573 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.004677 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003124 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.002858 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003033 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003124 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.002858 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003033 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.002878 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.002853 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.002878 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.007925 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.006773 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006096 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.004513 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007131 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.008390 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004717 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.010533 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011104 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003165 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.004302 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003059 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005281 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.010421 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005771 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.010421 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006762 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.004513 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007131 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005771 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003165 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.004302 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003059 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006762 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.008390 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004717 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.007924 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.006773 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.010533 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.011104 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006096 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005280 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.004200 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.002836 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003713 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005924 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.002764 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003756 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004701 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.006643 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.002976 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | -0.002945 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.004200 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006931 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.002836 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.004407 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.002835 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.006644 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006931 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.002977 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.002945 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005924 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003756 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004701 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | -0.004407 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003713 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.002835 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.002764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.199535
|
||
|
||
|
||
Printed all double excitations greater than 0.002726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.3311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4175 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1807 % / 0.4017 %
|
||
|
||
||T1||/||T2|| : 13.0646
|
||
|
||
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 | | 0.693965 |
|
||
| 7 6 | 1 1 | 8 | | -0.693962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005047 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.004748 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.006648 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.008534 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004264 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.006131 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004264 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | 0.005048 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.006131 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004264 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | 0.004264 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.005417 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003770 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | 0.003770 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004748 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.006648 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.008534 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.003770 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005417 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003770 |
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.009358 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.005450 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | (+) 298 | -0.005132 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.003571 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.005450 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | 0.003571 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | 0.005325 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | -0.007844 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | 0.005041 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.007844 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005325 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005041 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.010962 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (+) 540 | -0.003143 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | -0.008018 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | 0.006062 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006803 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | 0.010026 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | -0.005970 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.004824 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003743 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004776 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.004887 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003743 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.004776 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.004887 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006803 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.010026 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005970 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (+) 590 | 0.003143 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.008018 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010961 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006062 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.004824 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | -0.003138 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003138 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | -0.008738 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.007593 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006610 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.005016 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007787 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.008757 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005042 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.011573 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.012171 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003501 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.004720 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003318 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005741 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011677 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006274 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | -0.011677 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.008718 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | 0.005016 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.007787 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | 0.006274 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003501 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.004720 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.003318 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.008718 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | -0.008757 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | 0.005042 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.008737 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.007593 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.011573 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.012171 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006610 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005741 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.005183 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003421 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.008065 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003740 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004705 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | 0.005735 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.007848 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003648 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003766 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.005183 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.008546 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003421 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.005327 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003563 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.007848 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.008546 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.003648 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.003766 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.008065 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.004705 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005735 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | -0.005327 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.003563 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.003740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.199417
|
||
|
||
|
||
Printed all double excitations greater than 0.003053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.4842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7553 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4260 % / 0.8187 %
|
||
|
||
||T1||/||T2|| : 8.9074
|
||
|
||
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 | | 0.683477 |
|
||
| 3 2 | 1 1 | 3 | | 0.683479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.022334 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.022334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.198751
|
||
|
||
|
||
Printed all double excitations greater than 0.022313
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1783795086 32.0653375529
|
||
2 1.2677526663 34.4973048846
|
||
3 1.3794305394 37.5362143974
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.505424260604030
|
||
@@ 5 2 -197.416051102922921
|
||
@@ 5 3 -197.304373229817827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8582 %
|
||
|
||
Double Excitation Contribution : 2.1418 %
|
||
|
||
||T1||/||T2|| : 6.7594
|
||
|
||
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 | | 0.943763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.030432 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.032986 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.062876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.197847
|
||
|
||
Printed all double excitations greater than 0.029270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3410 %
|
||
|
||
Double Excitation Contribution : 1.6590 %
|
||
|
||
||T1||/||T2|| : 7.6991
|
||
|
||
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 | | -0.699151 |
|
||
| 3 7 | 1 1 | 24 | | 0.699151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 3 1 2 | 4 8 | 179 | 0.026368 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 8 | 181 | -0.026368 |
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | 0.026032 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.038773 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.038773 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.026032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.198334
|
||
|
||
Printed all double excitations greater than 0.025761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7827 %
|
||
|
||
Double Excitation Contribution : 2.2173 %
|
||
|
||
||T1||/||T2|| : 6.6407
|
||
|
||
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 | | 0.646359 |
|
||
| 3 7 | 1 1 | 24 | | 0.646359 |
|
||
| 5 1 | 1 2 | 7 | | -0.256248 |
|
||
| 5 1 | 2 2 | 8 | | -0.224440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.039785 |
|
||
| 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.032376 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.032376 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.039785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.197770
|
||
|
||
Printed all double excitations greater than 0.029781
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0744446919 29.2371273233
|
||
2 1.1684819651 31.7960116938
|
||
3 1.2243277433 33.3156526224
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.609359077287564
|
||
@@ 5 2 -197.515321804111039
|
||
@@ 5 3 -197.459476025854428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4238 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1923 % / 0.3840 %
|
||
|
||
||T1||/||T2|| : 13.1353
|
||
|
||
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 | | 0.967176 |
|
||
| 5 1 | 2 2 | 8 | | -0.219782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 2 2 2 | 10 7 | (+) 160 | 0.016714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199423
|
||
|
||
|
||
Printed all double excitations greater than 0.015182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1584 % / 0.2869 %
|
||
|
||
||T1||/||T2|| : 14.9522
|
||
|
||
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 | | 0.687333 |
|
||
| 3 7 | 1 1 | 24 | | 0.687333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.007165 |
|
||
| 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 35 | 0.004602 |
|
||
| 5 1 1 1 | 6 2 2 1 | 12 2 | (-) 37 | 0.004602 |
|
||
| 5 1 1 1 | 3 3 2 1 | 9 3 | (-) 59 | 0.003245 |
|
||
| 5 1 1 1 | 5 3 2 1 | 11 3 | (-) 61 | 0.003245 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.007718 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.007718 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 179 | -0.012227 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 181 | -0.012227 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.007165 |
|
||
| 6 1 2 1 | 2 3 1 2 | 14 8 | (+) 189 | 0.007895 |
|
||
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 189 | 0.006721 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.006235 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.005788 |
|
||
| 7 1 3 1 | 2 3 1 2 | 16 8 | (+) 191 | 0.007895 |
|
||
| 7 1 3 1 | 2 3 1 2 | 16 8 | (-) 191 | 0.006721 |
|
||
| 1 1 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003769 |
|
||
| 1 1 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.005008 |
|
||
| 1 1 5 1 | 4 2 1 1 | 20 2 | (+) 45 | -0.002697 |
|
||
| 1 1 5 1 | 4 2 1 1 | 20 2 | (-) 45 | -0.003006 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.006235 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.005788 |
|
||
| 2 1 6 1 | 2 1 1 1 | 23 1 | (+) 23 | 0.003769 |
|
||
| 2 1 6 1 | 2 1 1 1 | 23 1 | (-) 23 | 0.005008 |
|
||
| 2 1 6 1 | 1 2 1 1 | 22 2 | (+) 47 | -0.002697 |
|
||
| 2 1 6 1 | 1 2 1 1 | 22 2 | (-) 47 | -0.003006 |
|
||
| 3 2 7 2 | 1 2 1 1 | 24 12 | (-) 299 | -0.006637 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 301 | -0.005507 |
|
||
| 5 3 1 3 | 3 1 2 1 | 9 13 | (-) 309 | 0.005105 |
|
||
| 5 3 1 3 | 5 1 2 1 | 11 13 | (-) 311 | 0.004647 |
|
||
| 2 3 6 3 | 1 2 1 1 | 22 14 | (+) 347 | -0.006442 |
|
||
| 2 3 6 3 | 1 2 1 1 | 22 14 | (-) 347 | -0.005507 |
|
||
| 3 3 7 3 | 1 2 1 1 | 24 14 | (-) 349 | -0.006637 |
|
||
| 5 5 1 5 | 1 1 2 1 | 7 15 | (-) 357 | 0.004647 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 359 | 0.005105 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | (+) 429 | 0.003125 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 429 | 0.004004 |
|
||
| 5 5 1 5 | 6 4 1 1 | 6 18 | (+) 431 | 0.003125 |
|
||
| 5 5 1 5 | 6 4 1 1 | 6 18 | (-) 431 | 0.004004 |
|
||
| 1 5 5 5 | 3 3 1 1 | 19 17 | (-) 419 | -0.005724 |
|
||
| 1 5 5 5 | 5 3 1 1 | 21 17 | (-) 421 | -0.005724 |
|
||
| 5 6 1 6 | 4 1 2 1 | 10 21 | (-) 510 | -0.003379 |
|
||
| 5 6 1 6 | 5 1 2 1 | 11 21 | (-) 511 | 0.003710 |
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.011205 |
|
||
| 6 6 2 6 | 2 2 1 1 | 14 22 | (+) 539 | 0.004497 |
|
||
| 6 6 2 6 | 2 2 1 1 | 14 22 | (-) 539 | 0.006154 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | (-) 515 | -0.003556 |
|
||
| 7 6 3 6 | 2 2 1 1 | 16 22 | (-) 541 | 0.005291 |
|
||
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.003599 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.013142 |
|
||
| 3 6 7 6 | 1 2 1 1 | 24 22 | (-) 549 | -0.003362 |
|
||
| 5 7 1 7 | 1 1 1 1 | 1 23 | (+) 551 | -0.003598 |
|
||
| 5 7 1 7 | 1 1 1 1 | 1 23 | (-) 551 | -0.003143 |
|
||
| 5 7 1 7 | 2 1 2 1 | 8 23 | (-) 558 | -0.003379 |
|
||
| 5 7 1 7 | 3 1 2 1 | 9 23 | (-) 559 | 0.003710 |
|
||
| 5 7 1 7 | 6 2 2 1 | 12 24 | (+) 587 | 0.004669 |
|
||
| 5 7 1 7 | 6 2 2 1 | 12 24 | (-) 587 | 0.005291 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | (+) 563 | -0.012507 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | -0.003599 |
|
||
| 6 7 2 7 | 2 2 1 1 | 14 24 | (+) 589 | 0.004497 |
|
||
| 6 7 2 7 | 2 2 1 1 | 14 24 | (-) 589 | 0.006154 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | (-) 565 | -0.003556 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | 0.011205 |
|
||
| 2 7 6 7 | 1 2 1 1 | 22 24 | (-) 597 | -0.003143 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013142 |
|
||
| 3 7 7 7 | 1 2 1 1 | 24 24 | (-) 599 | -0.003362 |
|
||
| 6 1 1 2 | 1 1 1 1 | 1 5 | (+) 677 | 0.005225 |
|
||
| 6 1 1 2 | 1 1 1 1 | 1 5 | (-) 677 | -0.002736 |
|
||
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.007998 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (+) 696 | -0.003460 |
|
||
| 6 1 1 2 | 1 2 2 1 | 3 6 | (+) 698 | 0.010720 |
|
||
| 6 6 1 5 | 2 2 2 1 | 4 12 | (-) 813 | -0.004617 |
|
||
| 5 6 2 5 | 2 2 1 1 | 6 12 | (+) 815 | 0.006223 |
|
||
| 5 6 2 5 | 3 2 1 1 | 7 12 | (-) 816 | 0.003937 |
|
||
| 5 6 2 5 | 6 2 1 1 | 10 12 | (-) 819 | -0.003937 |
|
||
| 2 6 5 5 | 2 2 1 1 | 13 12 | (-) 822 | 0.005232 |
|
||
| 1 6 6 5 | 1 2 1 1 | 14 12 | (+) 823 | 0.003695 |
|
||
| 1 6 6 5 | 3 2 1 1 | 16 12 | (-) 825 | 0.004581 |
|
||
| 4 6 7 5 | 1 2 1 1 | 19 12 | (-) 828 | -0.004581 |
|
||
| 6 5 1 6 | 1 1 2 1 | 3 13 | (-) 831 | 0.002762 |
|
||
| 6 5 1 6 | 1 4 1 1 | 1 16 | (-) 886 | -0.003046 |
|
||
| 6 8 1 7 | 1 1 1 1 | 1 19 | (-) 943 | 0.003046 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (+) 1057 | 0.005225 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 1057 | -0.002736 |
|
||
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.007998 |
|
||
| 7 1 1 3 | 1 2 1 1 | 1 7 | (+) 1076 | -0.003460 |
|
||
| 7 1 1 3 | 1 2 2 1 | 3 7 | (+) 1078 | 0.010720 |
|
||
| 7 7 1 5 | 2 2 2 1 | 4 12 | (-) 1174 | -0.004617 |
|
||
| 8 7 2 5 | 1 2 1 1 | 5 12 | (-) 1175 | -0.003937 |
|
||
| 5 7 3 5 | 2 2 1 1 | 7 12 | (+) 1177 | 0.006223 |
|
||
| 5 7 3 5 | 3 2 1 1 | 8 12 | (-) 1178 | -0.003937 |
|
||
| 3 7 5 5 | 2 2 1 1 | 13 12 | (-) 1183 | -0.004581 |
|
||
| 4 7 6 5 | 1 2 1 1 | 14 12 | (-) 1184 | 0.005232 |
|
||
| 1 7 7 5 | 1 2 1 1 | 15 12 | (+) 1185 | 0.003695 |
|
||
| 1 7 7 5 | 3 2 1 1 | 17 12 | (-) 1187 | -0.004581 |
|
||
| 7 8 1 6 | 1 1 2 1 | 3 13 | (-) 1192 | 0.002762 |
|
||
| 7 5 1 7 | 1 1 1 1 | 1 14 | (-) 1209 | 0.003046 |
|
||
| 7 5 1 7 | 1 4 1 1 | 1 17 | (-) 1266 | 0.003046 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 1369 | 0.006442 |
|
||
| 6 7 3 6 | 1 1 1 1 | 5 8 | (+) 1404 | 0.012507 |
|
||
| 6 7 3 6 | 2 1 1 1 | 6 8 | (+) 1405 | -0.004669 |
|
||
| 2 7 7 6 | 1 2 1 1 | 10 9 | (+) 1420 | 0.003598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.199554
|
||
|
||
|
||
Printed all double excitations greater than 0.002669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1837 % / 0.3618 %
|
||
|
||
||T1||/||T2|| : 13.5034
|
||
|
||
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 | | 0.699638 |
|
||
| 3 7 | 1 1 | 24 | | -0.699638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | 0.015107 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | -0.015107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.014771
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
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 1.1777340796 32.0477745382
|
||
2 1.2754290593 34.7061901648
|
||
3 1.4432574405 39.2730327270
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.506069689535167
|
||
@@ 6 2 -197.408374709888221
|
||
@@ 6 3 -197.240546328685838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1498 %
|
||
|
||
Double Excitation Contribution : 2.8502 %
|
||
|
||
||T1||/||T2|| : 5.8382
|
||
|
||
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 | | 0.951567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.049568 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.054065 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.055725 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.046061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.197129
|
||
|
||
Printed all double excitations greater than 0.033765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1616 %
|
||
|
||
Double Excitation Contribution : 1.8384 %
|
||
|
||
||T1||/||T2|| : 7.3072
|
||
|
||
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 | | 0.964502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.029311 |
|
||
| 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.036031 |
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.038595 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.033604 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.027583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.198153
|
||
|
||
Printed all double excitations greater than 0.027118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9494 %
|
||
|
||
Double Excitation Contribution : 2.0506 %
|
||
|
||
||T1||/||T2|| : 6.9114
|
||
|
||
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 | | 0.971881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 2 1 1 | 14 6 | 139 | -0.034346 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.037611 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.031531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.197939
|
||
|
||
Printed all double excitations greater than 0.028640
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
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 1.1172619629 30.4022445366
|
||
2 1.2644048725 34.4062067838
|
||
3 1.3931481532 37.9094896575
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.566541806238291
|
||
@@ 6 2 -197.419398896626660
|
||
@@ 6 3 -197.290655615996400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1705 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2377 % / 0.5918 %
|
||
|
||
||T1||/||T2|| : 10.9344
|
||
|
||
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 | | 0.960678 |
|
||
| 5 2 | 2 1 | 6 | | -0.219776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.019433 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.026279 |
|
||
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.019727 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.025621 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.021840 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.019827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199169
|
||
|
||
|
||
Printed all double excitations greater than 0.018215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1926 % / 0.4100 %
|
||
|
||
||T1||/||T2|| : 12.8426
|
||
|
||
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 | | 0.982578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 1 2 1 1 | 13 6 | (-) 138 | -0.017797 |
|
||
| 2 1 5 1 | 1 2 1 2 | 12 7 | (+) 601 | 0.018227 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.016105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199396
|
||
|
||
|
||
Printed all double excitations greater than 0.015526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2241 % / 0.4336 %
|
||
|
||
||T1||/||T2|| : 12.2897
|
||
|
||
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 | | 0.968430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 1 | 2 2 1 2 | 13 7 | (+) 602 | 0.016472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.199341
|
||
|
||
|
||
Printed all double excitations greater than 0.016220
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
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 1.1777340796 32.0477745382
|
||
2 1.2754290593 34.7061901648
|
||
3 1.4432574405 39.2730327270
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.506069689535167
|
||
@@ 7 2 -197.408374709888221
|
||
@@ 7 3 -197.240546328685838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1498 %
|
||
|
||
Double Excitation Contribution : 2.8502 %
|
||
|
||
||T1||/||T2|| : 5.8382
|
||
|
||
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 | | 0.951567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.049568 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.054065 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.055725 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.046061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.197129
|
||
|
||
Printed all double excitations greater than 0.033765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1616 %
|
||
|
||
Double Excitation Contribution : 1.8384 %
|
||
|
||
||T1||/||T2|| : 7.3072
|
||
|
||
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 | | 0.964502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.029311 |
|
||
| 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.036031 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.038595 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.027583 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.033604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.198153
|
||
|
||
Printed all double excitations greater than 0.027118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9494 %
|
||
|
||
Double Excitation Contribution : 2.0506 %
|
||
|
||
||T1||/||T2|| : 6.9114
|
||
|
||
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 | | 0.971881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 3 | 1 1 1 1 | 15 6 | 140 | -0.034346 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.037611 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.031531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.197939
|
||
|
||
Printed all double excitations greater than 0.028640
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
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 1.1172619629 30.4022445366
|
||
2 1.2644048725 34.4062067838
|
||
3 1.3931481532 37.9094896575
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.566541806238291
|
||
@@ 7 2 -197.419398896626660
|
||
@@ 7 3 -197.290655615996400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1705 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2377 % / 0.5918 %
|
||
|
||
||T1||/||T2|| : 10.9344
|
||
|
||
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 | | 0.960678 |
|
||
| 5 3 | 2 1 | 7 | | -0.219776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.019433 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.026279 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.019727 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.025621 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.019827 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.021840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199169
|
||
|
||
|
||
Printed all double excitations greater than 0.018215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1926 % / 0.4100 %
|
||
|
||
||T1||/||T2|| : 12.8426
|
||
|
||
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 | | 0.982578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 1 1 1 | 14 6 | (-) 139 | -0.017797 |
|
||
| 1 1 7 1 | 3 3 1 2 | 17 8 | (+) 834 | 0.018227 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.016105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199396
|
||
|
||
|
||
Printed all double excitations greater than 0.015526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2241 % / 0.4336 %
|
||
|
||
||T1||/||T2|| : 12.2897
|
||
|
||
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 | | 0.968430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 7 1 | 4 3 1 2 | 18 8 | (+) 835 | 0.016472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.199341
|
||
|
||
|
||
Printed all double excitations greater than 0.016220
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
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 1.2630116154 34.3682943296
|
||
2 1.2677525999 34.4973030794
|
||
3 1.9547694159 53.1919816170
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.420792153724847
|
||
@@ 8 2 -197.416051169262346
|
||
@@ 8 3 -196.729034353310027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4028 %
|
||
|
||
Double Excitation Contribution : 1.5972 %
|
||
|
||
||T1||/||T2|| : 7.8493
|
||
|
||
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 | | 0.698698 |
|
||
| 3 6 | 1 1 | 8 | | -0.698694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.026095 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.198396
|
||
|
||
Printed all double excitations greater than 0.025276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3410 %
|
||
|
||
Double Excitation Contribution : 1.6590 %
|
||
|
||
||T1||/||T2|| : 7.6991
|
||
|
||
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 | | 0.699158 |
|
||
| 3 6 | 1 1 | 8 | | 0.699144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.026367 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026367 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.025816 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.025817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.198334
|
||
|
||
Printed all double excitations greater than 0.025761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 53.1920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8553 %
|
||
|
||
Double Excitation Contribution : 3.1447 %
|
||
|
||
||T1||/||T2|| : 5.5497
|
||
|
||
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 | | -0.694249 |
|
||
| 7 2 | 1 1 | 3 | | 0.694477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.041538 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.041525 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.040697 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.040684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.196830
|
||
|
||
Printed all double excitations greater than 0.035467
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
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 1.2243279122 33.3156572191
|
||
2 1.2640865023 34.3975434878
|
||
3 1.9307849436 52.5393309278
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.459475856928947
|
||
@@ 8 2 -197.419717266908208
|
||
@@ 8 3 -196.753018825549248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1837 % / 0.3618 %
|
||
|
||
||T1||/||T2|| : 13.5035
|
||
|
||
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 | | 0.699637 |
|
||
| 3 6 | 1 1 | 8 | | 0.699638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.008061 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008061 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.004664 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005161 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004663 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005161 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003444 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.004909 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.004909 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003048 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003428 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.003048 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003429 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003444 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.006519 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.007185 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012579 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012579 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.008328 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008352 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008328 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008352 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.007902 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.007902 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.006519 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.007185 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008113 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006657 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004650 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003997 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004684 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.005492 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006657 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008113 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004684 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003997 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006819 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006819 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.004031 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | 0.003808 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.004031 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.003808 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.010570 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008583 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003806 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004458 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.008583 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.004403 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.010570 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.007723 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.006680 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.006680 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011558 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.007723 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006426 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005182 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005425 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005225 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006426 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005182 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005425 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004458 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003714 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003715 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.005269 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003080 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.009042 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003685 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011982 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005029 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004436 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006385 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004295 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.002977 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005108 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.005972 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.003670 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003801 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003474 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003226 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003351 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.003133 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003500 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.003149 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005156 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.003944 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.005269 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003080 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.009042 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003685 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011982 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005029 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.006385 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004294 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004436 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.005972 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.003670 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003801 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.002977 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005108 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003226 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003474 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003133 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003500 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003351 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003149 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.003944 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.005492 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004650 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.008339 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.004403 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.006180 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005225 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011558 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.005954 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004880 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.003806 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.004378 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003051 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.004378 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003051 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.005954 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004880 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.006180 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.008339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.002954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3818 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2100 % / 0.4081 %
|
||
|
||
||T1||/||T2|| : 12.6796
|
||
|
||
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 | | 0.702189 |
|
||
| 3 6 | 1 1 | 8 | | -0.702187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.008389 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008388 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.004913 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.005606 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004913 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005606 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003567 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005115 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005115 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003214 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.003695 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.003214 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003695 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003567 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007049 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.007713 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013121 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013121 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.009008 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.009069 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.009008 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.009069 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.008329 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.008329 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.007049 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.007713 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008512 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006957 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.004788 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | -0.004267 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.005043 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.005890 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006957 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008512 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.005043 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.004267 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007072 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007072 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.004339 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.004177 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.004339 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.004177 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.012600 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.009283 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.004478 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004984 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.009283 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.005065 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.012601 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.008711 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.005301 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.005301 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.012589 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008711 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.006673 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005623 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005616 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005448 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006672 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005623 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005616 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004984 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004040 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.004040 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.005513 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.009458 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003843 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.012509 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005098 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004370 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006623 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004370 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.003848 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006105 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.003730 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003848 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003513 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003397 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003169 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003397 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.005083 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.003874 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.006444 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.005048 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.003355 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.005513 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.009458 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003843 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.012509 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005098 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.006624 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004370 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004370 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.006104 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.003730 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.003848 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.003847 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003513 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003169 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003397 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003397 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.003871 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.005046 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.005890 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004788 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.008739 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.005065 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.008208 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005448 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.012589 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.005329 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004890 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004478 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.004452 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.004452 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.005329 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004891 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008209 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.008739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.199381
|
||
|
||
|
||
Printed all double excitations greater than 0.003145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 52.5393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4078 % / 0.8036 %
|
||
|
||
||T1||/||T2|| : 9.0303
|
||
|
||
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 | | 0.698976 |
|
||
| 7 2 | 1 1 | 3 | | 0.698982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.008158 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.008157 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.006481 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.012706 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.006480 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.012705 |
|
||
| 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | 0.004883 |
|
||
| 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.004883 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005203 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.005203 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.004404 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.007458 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.004403 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.007457 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.016038 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.015510 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013350 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.013349 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.019941 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.021199 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.019943 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.021202 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.011086 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.011088 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.016040 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.015513 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.007431 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.007811 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | -0.012173 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.010249 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.012320 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.007812 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.007430 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.010248 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | -0.012174 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.006272 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006270 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.008700 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.010746 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.008700 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.010746 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.010414 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.011061 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.007689 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.008374 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.011059 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | 0.009117 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.010416 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.017735 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.020625 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.020625 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.016763 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.017735 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.005995 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005410 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.006542 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.005707 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.005995 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.005410 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.006542 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.008374 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.009495 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.009495 |
|
||
| 5 3 2 1 | 1 1 1 1 | 5 1 | (-) 280 | -0.005106 |
|
||
| 1 3 6 1 | 1 1 1 1 | 14 1 | (-) 289 | 0.005923 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.006376 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.010135 |
|
||
| 8 4 3 2 | 1 1 1 1 | 11 5 | (-) 362 | -0.004483 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.005001 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.013065 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005776 |
|
||
| 5 2 3 1 | 5 1 1 1 | 10 1 | (-) 646 | -0.005106 |
|
||
| 3 2 5 1 | 2 1 1 1 | 13 1 | (-) 649 | 0.005923 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | -0.006375 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.010136 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.013064 |
|
||
| 5 1 3 2 | 6 2 1 1 | 11 6 | (-) 742 | -0.004484 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.004994 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005777 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 1056 | 0.007645 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 1066 | 0.008959 |
|
||
| 7 1 2 1 | 1 5 1 2 | 3 10 | (+) 1099 | 0.004550 |
|
||
| 7 1 2 1 | 1 5 1 2 | 3 10 | (-) 1099 | -0.006160 |
|
||
| 6 1 3 1 | 2 1 1 2 | 6 6 | (-) 1058 | 0.006339 |
|
||
| 6 1 3 1 | 1 2 1 2 | 5 7 | (-) 1068 | 0.007003 |
|
||
| 3 1 6 1 | 1 1 1 2 | 8 6 | (-) 1060 | 0.006871 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.012319 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (-) 1104 | 0.006339 |
|
||
| 2 1 7 1 | 1 5 1 1 | 10 5 | (+) 1051 | 0.004551 |
|
||
| 2 1 7 1 | 1 5 1 1 | 10 5 | (-) 1051 | -0.006160 |
|
||
| 2 1 7 1 | 1 5 1 2 | 10 10 | (-) 1106 | 0.007645 |
|
||
| 8 2 1 2 | 1 1 1 1 | 1 11 | (-) 1108 | 0.006871 |
|
||
| 4 2 5 2 | 1 1 1 1 | 7 11 | (-) 1114 | 0.007004 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (-) 1116 | 0.008960 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.009116 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005707 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.016765 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.007690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198785
|
||
|
||
|
||
Printed all double excitations greater than 0.004403
|
||
|
||
|
||
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 : -198.6838037691744603
|
||
Iter. 1: Coupled cluster CCSD energy : -198.6882644511538558
|
||
Iter. 2: Coupled cluster CCSD energy : -198.6918586607424118
|
||
Iter. 3: Coupled cluster CCSD energy : -198.6918931512308291
|
||
Iter. 4: Coupled cluster CCSD energy : -198.6919298228175705
|
||
Iter. 5: Coupled cluster CCSD energy : -198.6919295647404624
|
||
Iter. 6: Coupled cluster CCSD energy : -198.6919285807787787
|
||
Iter. 7: Coupled cluster CCSD energy : -198.6919284522190594
|
||
Iter. 8: Coupled cluster CCSD energy : -198.6919284263221925
|
||
Iter. 9: Coupled cluster CCSD energy : -198.6919284222356907
|
||
|
||
CCSD energy converged to within 0.10D-07 is -198.691928422236
|
||
Final 2-norm of the CC vector function: 1.62998043D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.3338660161
|
||
|
||
Total RSTAR energy: -198.6838037692
|
||
|
||
Total CCSD energy: -198.6919284222
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 1.4333768988 39.0041695120
|
||
2 1.4469944990 39.3747232631
|
||
3 1.5340514177 41.7436625246
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.258551523395766
|
||
@@ 1 2 -197.244933923195134
|
||
@@ 1 3 -197.157877004544702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.0042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.4376 %
|
||
|
||
Double Excitation Contribution : 17.5624 %
|
||
|
||
||T1||/||T2|| : 2.1666
|
||
|
||
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 | | 0.850532 |
|
||
| 6 6 | 1 1 | 21 | | -0.192625 |
|
||
| 7 7 | 1 1 | 23 | | -0.192625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.229050 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.121633 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.229050 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.121633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.181590
|
||
|
||
Printed all double excitations greater than 0.083815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.3747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7179 %
|
||
|
||
Double Excitation Contribution : 6.2821 %
|
||
|
||
||T1||/||T2|| : 3.8624
|
||
|
||
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 | | -0.676065 |
|
||
| 7 7 | 1 1 | 23 | | 0.676065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.121540 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.084937 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.121540 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.084937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.193616
|
||
|
||
Printed all double excitations greater than 0.050128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.7437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.7556 %
|
||
|
||
Double Excitation Contribution : 85.2444 %
|
||
|
||
||T1||/||T2|| : 0.4160
|
||
|
||
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 | | -0.262212 |
|
||
| 7 7 | 1 1 | 23 | | 0.262212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.561195 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.291273 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.561195 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.291273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.076826
|
||
|
||
Printed all double excitations greater than 0.184656
|
||
|
||
--------------------------
|
||
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 1.3098074794 35.6416745636
|
||
2 1.3990279390 38.0694867680
|
||
3 1.4292105024 38.8907960974
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.382120942814538
|
||
@@ 1 2 -197.292900483256147
|
||
@@ 1 3 -197.262717919848001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1451 % / 0.2609 %
|
||
|
||
||T1||/||T2|| : 15.6622
|
||
|
||
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 | | 0.219312 |
|
||
| 3 3 | 1 1 | 13 | | 0.219312 |
|
||
| 5 5 | 1 1 | 15 | | 0.448986 |
|
||
| 6 6 | 1 1 | 21 | | 0.577947 |
|
||
| 7 7 | 1 1 | 23 | | 0.577947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 2 1 1 1 | 16 1 | (-) 121 | 0.002745 |
|
||
| 5 1 5 1 | 2 1 1 2 | 16 6 | (+) 126 | 0.002955 |
|
||
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.003949 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.006381 |
|
||
| 5 1 5 1 | 2 2 1 2 | 16 7 | (+) 127 | -0.002744 |
|
||
| 5 1 5 1 | 2 4 1 2 | 16 9 | (+) 129 | 0.002663 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.004719 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | -0.002623 |
|
||
| 6 1 6 1 | 1 2 1 2 | 21 7 | (+) 217 | -0.004043 |
|
||
| 6 1 6 1 | 1 2 1 2 | 21 7 | (-) 217 | 0.003509 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.004719 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | -0.002623 |
|
||
| 7 1 7 1 | 1 2 1 2 | 23 7 | (+) 260 | -0.004043 |
|
||
| 7 1 7 1 | 1 2 1 2 | 23 7 | (-) 260 | 0.003509 |
|
||
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004130 |
|
||
| 5 2 5 2 | 2 1 1 1 | 16 11 | (+) 131 | -0.004887 |
|
||
| 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | 0.004236 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | (+) 221 | -0.002985 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.004562 |
|
||
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003472 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007063 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003240 |
|
||
| 5 3 5 3 | 2 1 1 1 | 16 13 | (+) 133 | -0.004887 |
|
||
| 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | 0.004236 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007063 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003240 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | (+) 266 | -0.002985 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.004562 |
|
||
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003472 |
|
||
| 5 5 5 5 | 3 1 1 1 | 17 15 | (-) 151 | 0.002871 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.004123 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | -0.006900 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | -0.003334 |
|
||
| 6 5 6 5 | 1 3 1 1 | 21 17 | (-) 227 | -0.004267 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.004123 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | -0.006900 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | -0.003334 |
|
||
| 7 5 7 5 | 1 3 1 1 | 23 17 | (-) 270 | -0.004267 |
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012343 |
|
||
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.003403 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.010887 |
|
||
| 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | -0.005724 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | (+) 382 | -0.003388 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | -0.003354 |
|
||
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004015 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.002863 |
|
||
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.002744 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.002863 |
|
||
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | -0.002744 |
|
||
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.003478 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.003478 |
|
||
| 5 5 6 6 | 3 1 1 1 | 15 13 | (-) 418 | 0.002638 |
|
||
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003730 |
|
||
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | 0.003730 |
|
||
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.003403 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.010887 |
|
||
| 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | -0.005724 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | (+) 585 | -0.003388 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | -0.003354 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.002863 |
|
||
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | -0.002744 |
|
||
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004015 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.002863 |
|
||
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.002744 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.003478 |
|
||
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.003478 |
|
||
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | -0.003730 |
|
||
| 5 5 7 7 | 3 1 1 1 | 16 14 | (-) 624 | 0.002638 |
|
||
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003730 |
|
||
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.004206 |
|
||
| 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.002784 |
|
||
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.004206 |
|
||
| 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.002784 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.006973 |
|
||
| 5 5 1 1 | 2 1 2 1 | 8 1 | (+) 775 | -0.004091 |
|
||
| 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | -0.007498 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.011694 |
|
||
| 5 5 1 1 | 3 1 2 2 | 9 7 | (-) 789 | 0.002622 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 825 | -0.004300 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.002551 |
|
||
| 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.002916 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009242 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006127 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.009932 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | (+) 852 | -0.004300 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.002551 |
|
||
| 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.002916 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009242 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006127 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.009932 |
|
||
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | -0.003011 |
|
||
| 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.006738 |
|
||
| 1 5 5 1 | 1 2 1 2 | 17 8 | (-) 890 | -0.003278 |
|
||
| 1 5 5 1 | 2 2 1 2 | 18 8 | (-) 907 | 0.004219 |
|
||
| 2 5 6 1 | 1 1 1 1 | 22 1 | (-) 978 | -0.006265 |
|
||
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | 0.007389 |
|
||
| 3 5 7 1 | 1 1 1 1 | 24 1 | (-) 1023 | -0.006265 |
|
||
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | 0.007389 |
|
||
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006720 |
|
||
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.004311 |
|
||
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.008895 |
|
||
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.004739 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.006929 |
|
||
| 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.003790 |
|
||
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.004311 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.006929 |
|
||
| 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.003790 |
|
||
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.008895 |
|
||
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.004739 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.002664 |
|
||
| 2 6 5 1 | 2 1 1 2 | 13 3 | (-) 1152 | 0.002732 |
|
||
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.002929 |
|
||
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.002929 |
|
||
| 1 5 6 2 | 2 1 1 1 | 15 5 | (-) 1181 | -0.003515 |
|
||
| 1 5 6 2 | 3 1 1 1 | 16 5 | (-) 1196 | -0.003920 |
|
||
| 4 5 7 2 | 1 1 1 1 | 19 5 | (-) 1247 | 0.003920 |
|
||
| 3 7 5 1 | 2 1 1 2 | 13 3 | (-) 1342 | 0.002732 |
|
||
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.002929 |
|
||
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.002929 |
|
||
| 4 5 6 3 | 1 1 1 1 | 14 6 | (-) 1358 | 0.003920 |
|
||
| 1 5 7 3 | 2 1 1 1 | 16 6 | (-) 1387 | -0.003515 |
|
||
| 1 5 7 3 | 3 1 1 1 | 17 6 | (-) 1403 | 0.003920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.199594
|
||
|
||
|
||
Printed all double excitations greater than 0.002549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1212 % / 0.3819 %
|
||
|
||
||T1||/||T2|| : 14.0627
|
||
|
||
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 | | 0.679926 |
|
||
| 7 7 | 1 1 | 23 | | -0.679926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.018626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.199496
|
||
|
||
|
||
Printed all double excitations greater than 0.014186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.8908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9876 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1897 % / 0.8226 %
|
||
|
||
||T1||/||T2|| : 9.8884
|
||
|
||
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 | | 0.846376 |
|
||
| 5 5 | 2 1 | 16 | | -0.201927 |
|
||
| 6 6 | 1 1 | 21 | | -0.316516 |
|
||
| 7 7 | 1 1 | 23 | | -0.316516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.024888 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.020130 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.020130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198985
|
||
|
||
|
||
Printed all double excitations greater than 0.020123
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6951182207 18.9151289749
|
||
2 1.2685333105 34.5185472940
|
||
3 1.7302244891 47.0818033413
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.996810201532895
|
||
@@ 2 2 -197.423395111779655
|
||
@@ 2 3 -196.961703933177091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7654 %
|
||
|
||
Double Excitation Contribution : 2.2346 %
|
||
|
||
||T1||/||T2|| : 6.6144
|
||
|
||
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 | | 0.968911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.032804 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.036626 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.036850 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.039262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.197753
|
||
|
||
Printed all double excitations greater than 0.029897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3639 %
|
||
|
||
Double Excitation Contribution : 3.6361 %
|
||
|
||
||T1||/||T2|| : 5.1480
|
||
|
||
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 | | 0.958339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.043156 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.072491 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.053923 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.038469 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.050591 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.040113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.196330
|
||
|
||
Printed all double excitations greater than 0.038137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.0818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7125 %
|
||
|
||
Double Excitation Contribution : 2.2875 %
|
||
|
||
||T1||/||T2|| : 6.5357
|
||
|
||
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 | | 0.979203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.040405 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.049622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.197699
|
||
|
||
Printed all double excitations greater than 0.030249
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6262037895 17.0398719108
|
||
2 1.2334354383 33.5634856089
|
||
3 1.6988873833 46.2290773167
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.065724632698931
|
||
@@ 2 2 -197.458492983966920
|
||
@@ 2 3 -196.993041038926350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1652 % / 0.5231 %
|
||
|
||
||T1||/||T2|| : 12.0125
|
||
|
||
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 | | 0.967800 |
|
||
| 5 6 | 2 1 | 14 | | -0.228380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.023561 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199311
|
||
|
||
|
||
Printed all double excitations greater than 0.016592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2324 % / 0.8353 %
|
||
|
||
||T1||/||T2|| : 9.6262
|
||
|
||
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 | | 0.216216 |
|
||
| 5 6 | 2 1 | 14 | | 0.959239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.021813 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.021719 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.020849 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.028697 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.021334 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.023009 |
|
||
| 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.020672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198929
|
||
|
||
|
||
Printed all double excitations greater than 0.020665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.2291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1407 % / 0.5066 %
|
||
|
||
||T1||/||T2|| : 12.3889
|
||
|
||
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 | | 0.962681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.022205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.199352
|
||
|
||
|
||
Printed all double excitations greater than 0.016091
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6951182207 18.9151289749
|
||
2 1.2685333105 34.5185472940
|
||
3 1.7302244891 47.0818033413
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.996810201532924
|
||
@@ 3 2 -197.423395111779655
|
||
@@ 3 3 -196.961703933177120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7654 %
|
||
|
||
Double Excitation Contribution : 2.2346 %
|
||
|
||
||T1||/||T2|| : 6.6144
|
||
|
||
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 | | 0.968911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.036626 |
|
||
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.032804 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.036850 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.039262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.197753
|
||
|
||
Printed all double excitations greater than 0.029897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3639 %
|
||
|
||
Double Excitation Contribution : 3.6361 %
|
||
|
||
||T1||/||T2|| : 5.1480
|
||
|
||
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 | | 0.958339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.038469 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.050591 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.053923 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.072491 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.043156 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.040113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.196330
|
||
|
||
Printed all double excitations greater than 0.038137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.0818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7125 %
|
||
|
||
Double Excitation Contribution : 2.2875 %
|
||
|
||
||T1||/||T2|| : 6.5357
|
||
|
||
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 | | 0.979203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.040405 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.049622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.197699
|
||
|
||
Printed all double excitations greater than 0.030249
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6262037895 17.0398719108
|
||
2 1.2334354383 33.5634856089
|
||
3 1.6988873833 46.2290773167
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.065724632698931
|
||
@@ 3 2 -197.458492983966920
|
||
@@ 3 3 -196.993041038926378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1652 % / 0.5231 %
|
||
|
||
||T1||/||T2|| : 12.0125
|
||
|
||
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 | | 0.967800 |
|
||
| 5 7 | 2 1 | 15 | | -0.228380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020113 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.023561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199311
|
||
|
||
|
||
Printed all double excitations greater than 0.016592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2324 % / 0.8353 %
|
||
|
||
||T1||/||T2|| : 9.6262
|
||
|
||
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 | | 0.216216 |
|
||
| 5 7 | 2 1 | 15 | | 0.959239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.021334 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.023009 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.028697 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.021719 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.021813 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.020849 |
|
||
| 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.020672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198929
|
||
|
||
|
||
Printed all double excitations greater than 0.020665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.2291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1407 % / 0.5066 %
|
||
|
||
||T1||/||T2|| : 12.3889
|
||
|
||
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 | | 0.962681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.022205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.199352
|
||
|
||
|
||
Printed all double excitations greater than 0.016091
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 1.4426366741 39.2561408134
|
||
2 1.4469945296 39.3747240940
|
||
3 1.5340513985 41.7436620011
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.249291748168702
|
||
@@ 4 2 -197.244933892659702
|
||
@@ 4 3 -197.157877023782390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1762 %
|
||
|
||
Double Excitation Contribution : 1.8238 %
|
||
|
||
||T1||/||T2|| : 7.3370
|
||
|
||
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 | | -0.687218 |
|
||
| 7 6 | 1 1 | 8 | | 0.687218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011417 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005588 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005780 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009939 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.009939 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005653 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005653 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006479 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006479 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011417 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009939 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009939 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.012759 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011726 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011726 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005588 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005780 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005653 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005653 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006479 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006479 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011726 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.012759 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011726 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007643 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005550 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007643 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007531 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005550 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007643 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007643 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007531 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007531 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007531 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006299 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006858 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006299 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006858 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007723 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023251 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.018455 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023251 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006299 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.013874 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.013560 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.010314 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.005616 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006588 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007723 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.011875 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007723 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006299 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.010314 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.005616 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006588 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.011875 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007723 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023251 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.013874 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.018455 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023251 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.013560 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.007137 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007161 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.007434 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.007434 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006766 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.006334 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.006334 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.007137 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007161 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.007434 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.006334 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006766 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.007434 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.006334 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007475 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007475 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007475 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007475 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.015160 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012394 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.014888 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.018335 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.009248 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.023200 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.009369 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.006407 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013489 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.022619 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.011234 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.022619 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013489 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.014888 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.011234 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.009369 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.006407 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013489 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.018335 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.009248 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.015160 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.023200 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012394 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013489 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.009261 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007169 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.005956 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.008817 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.008365 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.019802 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.009261 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.016386 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007169 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.008817 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.006522 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.019802 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.016386 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.008817 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.008365 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.008817 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.005956 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.006522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.198168
|
||
|
||
Printed all double excitations greater than 0.005402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.3747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7382 %
|
||
|
||
Double Excitation Contribution : 9.2618 %
|
||
|
||
||T1||/||T2|| : 3.1300
|
||
|
||
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 | | 0.665231 |
|
||
| 7 6 | 1 1 | 8 | | 0.665231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.239186 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.083576 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.083576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.190513
|
||
|
||
Printed all double excitations greater than 0.060866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.7437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.9107 %
|
||
|
||
Double Excitation Contribution : 91.0893 %
|
||
|
||
||T1||/||T2|| : 0.3128
|
||
|
||
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 | | 0.203766 |
|
||
| 7 6 | 1 1 | 8 | | 0.203766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.872227 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.226354 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.226354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.059701
|
||
|
||
Printed all double excitations greater than 0.190881
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 1.3990288216 38.0695107851
|
||
2 1.4320377717 38.9677300097
|
||
3 1.4990109982 40.7901642077
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.292899600645342
|
||
@@ 4 2 -197.259890650507572
|
||
@@ 4 3 -197.192917424008073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1212 % / 0.3819 %
|
||
|
||
||T1||/||T2|| : 14.0628
|
||
|
||
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 | | 0.679926 |
|
||
| 7 6 | 1 1 | 8 | | 0.679926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005480 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.003801 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.004203 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.006026 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.002919 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006246 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004957 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004697 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004389 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002850 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003262 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005480 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004697 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004389 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004957 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.007074 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.003011 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003966 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005760 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.003801 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.004203 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.006026 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.002919 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006246 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002850 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003262 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005760 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.007074 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.003011 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003966 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003734 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003734 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.003704 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.004056 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.003704 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003635 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004141 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.003962 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004141 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003635 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.003962 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011362 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009263 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005159 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.007269 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003110 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007559 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006158 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006716 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003521 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005215 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003090 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003419 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006068 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003813 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003110 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003521 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005215 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003090 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003419 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006068 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003813 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.007269 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007559 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006158 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009263 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011362 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005159 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006716 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.004250 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003466 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003649 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003158 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.004250 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003466 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003649 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003158 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003645 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003213 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003645 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.007881 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.006831 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006024 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003576 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.006994 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007687 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004196 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009370 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010944 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.004275 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003084 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003991 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011331 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005460 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011331 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006636 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003576 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.006994 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005460 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.004275 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003084 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006636 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007687 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004196 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.007881 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.006831 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009370 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010944 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006024 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003991 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003599 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003038 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.004642 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003618 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003927 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.008557 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003599 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006372 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003038 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.008557 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006372 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.004642 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003618 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
|
||
Printed all single excitations greater than 0.199496
|
||
|
||
|
||
Printed all double excitations greater than 0.002837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.9677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4879 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1557 % / 4.3564 %
|
||
|
||
||T1||/||T2|| : 4.6003
|
||
|
||
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 | | 0.678555 |
|
||
| 7 6 | 1 1 | 8 | | -0.678555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.176648 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.057067 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.057067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.195436
|
||
|
||
|
||
Printed all double excitations greater than 0.042483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.7902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.4274 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2551 % / 54.3175 %
|
||
|
||
||T1||/||T2|| : 0.9124
|
||
|
||
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 | | 0.460612 |
|
||
| 7 6 | 1 1 | 8 | | -0.460612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.678337 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.172644 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.172644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.134800
|
||
|
||
|
||
Printed all double excitations greater than 0.147747
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 1.1780170492 32.0554745320
|
||
2 1.2663056555 34.4579297190
|
||
3 1.3801427529 37.5555947137
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.513911373023063
|
||
@@ 5 2 -197.425622766736183
|
||
@@ 5 3 -197.311785669336558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3915 %
|
||
|
||
Double Excitation Contribution : 2.6085 %
|
||
|
||
||T1||/||T2|| : 6.1103
|
||
|
||
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 | | 0.941512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.039522 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.042710 |
|
||
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.038351 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.070375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9467
|
||
|
||
Printed all single excitations greater than 0.197374
|
||
|
||
Printed all double excitations greater than 0.032302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9902 %
|
||
|
||
Double Excitation Contribution : 2.0098 %
|
||
|
||
||T1||/||T2|| : 6.9826
|
||
|
||
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 | | -0.697423 |
|
||
| 3 7 | 1 1 | 24 | | 0.697423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.044206 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.044206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.197980
|
||
|
||
Printed all double excitations greater than 0.028353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3606 %
|
||
|
||
Double Excitation Contribution : 2.6394 %
|
||
|
||
||T1||/||T2|| : 6.0735
|
||
|
||
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 | | 0.645742 |
|
||
| 3 7 | 1 1 | 24 | | 0.645742 |
|
||
| 5 1 | 1 2 | 7 | | -0.249156 |
|
||
| 5 1 | 2 2 | 8 | | -0.225892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042774 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.042774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.197343
|
||
|
||
Printed all double excitations greater than 0.032493
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 1.0718006679 29.1651797698
|
||
2 1.1655825652 31.7171150099
|
||
3 1.2225536816 33.2673779480
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.620127754370003
|
||
@@ 5 2 -197.526345857043850
|
||
@@ 5 3 -197.469374740611954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3476 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1658 % / 0.4866 %
|
||
|
||
||T1||/||T2|| : 12.3402
|
||
|
||
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 | | 0.965708 |
|
||
| 5 1 | 2 2 | 8 | | -0.227173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.199347
|
||
|
||
|
||
Printed all double excitations greater than 0.016154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1437 % / 0.3373 %
|
||
|
||
||T1||/||T2|| : 14.3851
|
||
|
||
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 | | 0.686920 |
|
||
| 3 7 | 1 1 | 24 | | 0.686920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014275 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.014275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.199518
|
||
|
||
|
||
Printed all double excitations greater than 0.013870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4046 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1546 % / 0.4408 %
|
||
|
||
||T1||/||T2|| : 12.9212
|
||
|
||
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 | | 0.698861 |
|
||
| 3 7 | 1 1 | 24 | | -0.698861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | 0.015470 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015455 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | -0.015470 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199404
|
||
|
||
|
||
Printed all double excitations greater than 0.015432
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 1.1696578304 31.8280086173
|
||
2 1.2703018967 34.5666729734
|
||
3 1.4391960194 39.1625158385
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.522270591830733
|
||
@@ 6 2 -197.421626525546884
|
||
@@ 6 3 -197.252732402792901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6252 %
|
||
|
||
Double Excitation Contribution : 4.3748 %
|
||
|
||
||T1||/||T2|| : 4.6753
|
||
|
||
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 | | -0.212212 |
|
||
| 5 2 | 1 1 | 5 | | 0.935224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.062117 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.057237 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.063014 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.081102 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.052388 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.042069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.195576
|
||
|
||
Printed all double excitations greater than 0.041832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4041 %
|
||
|
||
Double Excitation Contribution : 2.5959 %
|
||
|
||
||T1||/||T2|| : 6.1255
|
||
|
||
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 | | 0.952792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.051819 |
|
||
| 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.033989 |
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.041070 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.045486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.197387
|
||
|
||
Printed all double excitations greater than 0.032224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1911 %
|
||
|
||
Double Excitation Contribution : 2.8089 %
|
||
|
||
||T1||/||T2|| : 5.8823
|
||
|
||
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 | | 0.966917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.046019 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.033656 |
|
||
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.035422 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.041982 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.041752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.197171
|
||
|
||
Printed all double excitations greater than 0.033519
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 1.1122905520 30.2669655636
|
||
2 1.2588723449 34.2556590494
|
||
3 1.3897528448 37.8170986155
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.579637870233569
|
||
@@ 6 2 -197.433056077299113
|
||
@@ 6 3 -197.302175577482473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9665 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1938 % / 0.8396 %
|
||
|
||
||T1||/||T2|| : 9.7858
|
||
|
||
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 | | 0.956541 |
|
||
| 5 2 | 2 1 | 6 | | -0.223697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.025659 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.031449 |
|
||
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.023717 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.035102 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.026421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198964
|
||
|
||
|
||
Printed all double excitations greater than 0.020332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1736 % / 0.5923 %
|
||
|
||
||T1||/||T2|| : 11.3825
|
||
|
||
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 | | 0.980360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.022480 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.020227 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199233
|
||
|
||
|
||
Printed all double excitations greater than 0.017503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1863 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2125 % / 0.6011 %
|
||
|
||
||T1||/||T2|| : 11.0409
|
||
|
||
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 | | 0.966257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.025249 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.018930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.199185
|
||
|
||
|
||
Printed all double excitations greater than 0.018041
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 1.1696578304 31.8280086173
|
||
2 1.2703018967 34.5666729734
|
||
3 1.4391960194 39.1625158385
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.522270591830761
|
||
@@ 7 2 -197.421626525546884
|
||
@@ 7 3 -197.252732402792901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6252 %
|
||
|
||
Double Excitation Contribution : 4.3748 %
|
||
|
||
||T1||/||T2|| : 4.6753
|
||
|
||
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 | | -0.212212 |
|
||
| 5 3 | 1 1 | 6 | | 0.935224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.062117 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.057237 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.063014 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.081102 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.052388 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.042069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.195576
|
||
|
||
Printed all double excitations greater than 0.041832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4041 %
|
||
|
||
Double Excitation Contribution : 2.5959 %
|
||
|
||
||T1||/||T2|| : 6.1255
|
||
|
||
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 | | 0.952792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.051819 |
|
||
| 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.033989 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.041070 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.045486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.197387
|
||
|
||
Printed all double excitations greater than 0.032224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1911 %
|
||
|
||
Double Excitation Contribution : 2.8089 %
|
||
|
||
||T1||/||T2|| : 5.8823
|
||
|
||
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 | | 0.966917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.046019 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.033656 |
|
||
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.035422 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.041982 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.041752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.197171
|
||
|
||
Printed all double excitations greater than 0.033519
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 1.1122905520 30.2669655636
|
||
2 1.2588723449 34.2556590494
|
||
3 1.3897528448 37.8170986155
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.579637870233540
|
||
@@ 7 2 -197.433056077299113
|
||
@@ 7 3 -197.302175577482473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9665 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1938 % / 0.8396 %
|
||
|
||
||T1||/||T2|| : 9.7858
|
||
|
||
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 | | 0.956541 |
|
||
| 5 3 | 2 1 | 7 | | -0.223697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.025659 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.031449 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.023717 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.035102 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.026421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198964
|
||
|
||
|
||
Printed all double excitations greater than 0.020332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1736 % / 0.5923 %
|
||
|
||
||T1||/||T2|| : 11.3825
|
||
|
||
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 | | 0.980360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.022480 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018544 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.020227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199233
|
||
|
||
|
||
Printed all double excitations greater than 0.017503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1863 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2125 % / 0.6011 %
|
||
|
||
||T1||/||T2|| : 11.0409
|
||
|
||
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 | | 0.966257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.025249 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.018930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.199185
|
||
|
||
|
||
Printed all double excitations greater than 0.018041
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 1.2611752720 34.3183248832
|
||
2 1.2663056555 34.4579297183
|
||
3 1.8480419229 50.2877787990
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.430753150209398
|
||
@@ 8 2 -197.425622766762103
|
||
@@ 8 3 -196.843886499378328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0669 %
|
||
|
||
Double Excitation Contribution : 1.9331 %
|
||
|
||
||T1||/||T2|| : 7.1224
|
||
|
||
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 | | 0.697030 |
|
||
| 3 6 | 1 1 | 8 | | -0.697030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.017137 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.017137 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.010509 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.010509 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007150 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | -0.010612 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.010612 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.007823 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.007823 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | -0.007150 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.017583 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.025357 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.025357 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.016891 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.016891 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.016789 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.016789 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.017583 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016631 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.012810 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.006498 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.012810 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016631 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | -0.006498 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | 0.013223 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013223 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.005976 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.005976 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | 0.006928 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | 0.023372 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.021432 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.008987 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | -0.006928 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | 0.021432 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.023372 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | -0.007956 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.006562 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | 0.007956 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.012300 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.012300 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.006562 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | -0.012432 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | -0.010362 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.012432 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010362 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.008987 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.007518 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007518 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | 0.007827 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.015956 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.008448 |
|
||
| 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.006098 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.008921 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011502 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009821 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.005839 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009821 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.011803 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.010776 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011803 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | -0.007203 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | 0.006475 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | 0.007583 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | 0.007815 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | 0.006227 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | -0.007815 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | -0.006227 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | 0.006908 |
|
||
| 5 5 2 7 | 3 1 1 1 | 7 14 | 529 | 0.005570 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | 0.007828 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008215 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | 0.007828 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | 0.009007 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.008828 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | -0.008876 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | 0.009007 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | 0.006675 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | -0.006429 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006675 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006429 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.007827 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.015956 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | 0.008921 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | 0.008448 |
|
||
| 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | 0.006098 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | -0.011502 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005839 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | 0.009821 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | -0.009821 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | 0.010776 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | 0.011803 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | -0.011803 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007203 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | 0.007815 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.006227 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.006475 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007583 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007815 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006227 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.006908 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008215 |
|
||
| 5 5 3 6 | 1 3 1 1 | 6 15 | 908 | -0.005570 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007828 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007828 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | 0.006675 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.008828 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.008876 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | 0.006675 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | -0.006429 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | 0.009007 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009007 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | -0.006429 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.020886 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | 0.015006 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015148 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | 0.006928 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | 0.016946 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | 0.006754 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | 0.006627 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | -0.005889 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | 0.010280 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | 0.007956 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006928 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006627 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.005889 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.010280 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007956 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.015148 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.016946 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.015006 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.020886 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.006754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.198057
|
||
|
||
Printed all double excitations greater than 0.005561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9902 %
|
||
|
||
Double Excitation Contribution : 2.0098 %
|
||
|
||
||T1||/||T2|| : 6.9826
|
||
|
||
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 | | 0.697423 |
|
||
| 3 6 | 1 1 | 8 | | 0.697422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.028396 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.028396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.197980
|
||
|
||
Printed all double excitations greater than 0.028353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 50.2878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4327 %
|
||
|
||
Double Excitation Contribution : 96.5673 %
|
||
|
||
||T1||/||T2|| : 0.1885
|
||
|
||
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 | | 0.130058 |
|
||
| 7 2 | 1 1 | 3 | | -0.130062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.639998 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.639997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9236
|
||
|
||
Printed all single excitations greater than 0.037055
|
||
|
||
Printed all double excitations greater than 0.196537
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 1.2225536058 33.2673758835
|
||
2 1.2612559600 34.3205205137
|
||
3 1.8531777042 50.4275305174
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.469374816479018
|
||
@@ 8 2 -197.430672462269484
|
||
@@ 8 3 -196.838750718069548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4046 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1546 % / 0.4409 %
|
||
|
||
||T1||/||T2|| : 12.9209
|
||
|
||
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 | | 0.698861 |
|
||
| 3 6 | 1 1 | 8 | | 0.698861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.008376 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008376 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.004107 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.004800 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004107 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.004800 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003550 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005159 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005159 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003675 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003675 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003550 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.006704 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.008202 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012531 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012531 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007334 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007624 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007334 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.007624 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.008195 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.008195 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.006704 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.008202 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008054 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.005925 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003420 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003367 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.003575 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.005925 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008054 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003367 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006615 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006615 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003230 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003230 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.011173 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007292 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003439 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004273 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.007292 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003426 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011173 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.007329 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.004839 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.004839 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.009880 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.007329 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006156 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004565 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005030 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004853 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006156 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004565 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005030 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004273 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003265 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003265 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.004542 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.004085 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.009233 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.007182 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.003797 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003366 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010892 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004028 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005584 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004913 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005582 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004620 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005851 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.008540 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.003830 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004075 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003540 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003776 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003909 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003146 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003370 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003654 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004022 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003952 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.004296 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004239 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005281 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004485 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003278 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003213 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004542 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004085 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.009233 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003366 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010892 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.007182 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.004028 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | -0.003797 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005584 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005582 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004620 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004913 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.008540 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.003830 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004075 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005851 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003540 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003909 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003146 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003776 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003370 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004022 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003952 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003654 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.004296 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004239 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003278 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004485 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003213 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003575 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003420 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011621 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.003426 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007768 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004853 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.009880 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007127 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003466 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004707 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.003439 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.003290 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003486 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.005396 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003973 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003466 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003486 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005396 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003973 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.007127 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004707 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.007768 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011621 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199404
|
||
|
||
|
||
Printed all double excitations greater than 0.003087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1897 % / 0.5096 %
|
||
|
||
||T1||/||T2|| : 11.9159
|
||
|
||
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 | | 0.701272 |
|
||
| 3 6 | 1 1 | 8 | | -0.701272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.008486 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008486 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.004503 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.005247 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004503 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005247 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003646 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005211 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005211 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.003992 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003992 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003646 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007001 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.008816 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.012881 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012881 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.007938 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008347 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007938 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008347 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.008535 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.008535 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.007001 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.008816 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008519 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006212 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003364 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003627 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.003773 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006212 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008519 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.003627 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007018 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007018 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003552 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003552 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003500 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.013887 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007736 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.004200 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004931 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003500 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.007736 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.004272 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.013887 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004003 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.008179 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004003 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010924 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008179 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.006318 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.004972 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.004941 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005023 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006318 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004972 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.004941 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004931 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003535 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003535 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.004475 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.004126 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.009567 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.005598 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.003459 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003364 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011113 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.003402 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003590 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005811 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004884 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005714 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004884 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004290 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009404 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004036 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004290 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003583 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003893 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003837 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003824 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003837 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.008660 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.008203 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | 0.004737 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.004591 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.009821 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.008238 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.005217 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.004339 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004475 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004126 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.009567 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003364 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011113 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.005598 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | 0.003402 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | 0.003459 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003590 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005811 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005714 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004884 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004884 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.009404 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.004036 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004290 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004290 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003583 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003893 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003824 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003837 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003837 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.008203 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.008238 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.004591 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.004339 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003773 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003364 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012189 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.004272 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010687 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005023 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010924 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.006186 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003500 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004536 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004200 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003531 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.005488 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004003 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003500 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003531 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005488 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004003 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.006186 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004536 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010687 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.012189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199299
|
||
|
||
|
||
Printed all double excitations greater than 0.003345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 50.4275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.9175 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3321 % / 77.7504 %
|
||
|
||
||T1||/||T2|| : 0.5298
|
||
|
||
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 | | 0.330152 |
|
||
| 7 2 | 1 1 | 3 | | 0.330152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.573501 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.573501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9358
|
||
|
||
|
||
Printed all single excitations greater than 0.093632
|
||
|
||
|
||
Printed all double excitations greater than 0.176729
|
||
|
||
|
||
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 : -198.6919284222356907
|
||
Iter. 1: Coupled cluster CC3 energy : -198.6958297423298632
|
||
Iter. 2: Coupled cluster CC3 energy : -198.6957424629918876
|
||
Iter. 3: Coupled cluster CC3 energy : -198.6957972904594385
|
||
Iter. 4: Coupled cluster CC3 energy : -198.6957979664333891
|
||
Iter. 5: Coupled cluster CC3 energy : -198.6957967223547143
|
||
Iter. 6: Coupled cluster CC3 energy : -198.6957967827404730
|
||
Iter. 7: Coupled cluster CC3 energy : -198.6957967856323535
|
||
|
||
CC3 energy converged to within 0.10D-07 is -198.695796785632
|
||
Final 2-norm of the CC vector function: 8.75609606D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.3338660161
|
||
|
||
Total RSTAR energy: -198.6919284222
|
||
|
||
Total CC3 energy: -198.6957967856
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 1.534051
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3760551830 37.4443662790
|
||
2 1.3815433390 37.5937066014
|
||
3 1.4620906061 39.7855092316
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.319741602621974
|
||
@@ 1 2 -197.314253446589248
|
||
@@ 1 3 -197.233706179559476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.4444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.3547 %
|
||
|
||
Double Excitation Contribution : 55.6453 %
|
||
|
||
||T1||/||T2|| : 0.8928
|
||
|
||
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 | | 0.620212 |
|
||
| 6 6 | 1 1 | 21 | | -0.148886 |
|
||
| 7 7 | 1 1 | 23 | | -0.148886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.449660 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.228221 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.449660 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.228221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.133199
|
||
|
||
Printed all double excitations greater than 0.149192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.9791 %
|
||
|
||
Double Excitation Contribution : 85.0209 %
|
||
|
||
||T1||/||T2|| : 0.4197
|
||
|
||
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 | | 0.271658 |
|
||
| 7 7 | 1 1 | 23 | | -0.271658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.566189 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.292591 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.566189 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.292591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.077406
|
||
|
||
Printed all double excitations greater than 0.184414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.7855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1175 %
|
||
|
||
Double Excitation Contribution : 6.8825 %
|
||
|
||
||T1||/||T2|| : 3.6783
|
||
|
||
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 | | -0.671318 |
|
||
| 7 7 | 1 1 | 23 | | 0.671318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.147333 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.147333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.192995
|
||
|
||
Printed all double excitations greater than 0.052469
|
||
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= 1.462091
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.377289 37.477930
|
||
2 1.383313 37.641852
|
||
3 1.462276 39.790549
|
||
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= 1.462276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.377286 37.477872
|
||
2 1.383309 37.641741
|
||
3 1.462275 39.790538
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.233521363604012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.4779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.9714 %
|
||
|
||
Double Excitation Contribution : 55.0286 %
|
||
|
||
||T1||/||T2|| : 0.9040
|
||
|
||
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 | | 0.624508 |
|
||
| 6 6 | 1 1 | 21 | | -0.149932 |
|
||
| 7 7 | 1 1 | 23 | | -0.149932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.446769 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.227178 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.446769 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.227178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.134121
|
||
|
||
Printed all double excitations greater than 0.148363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.6568 %
|
||
|
||
Double Excitation Contribution : 84.3432 %
|
||
|
||
||T1||/||T2|| : 0.4309
|
||
|
||
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 | | 0.277707 |
|
||
| 7 7 | 1 1 | 23 | | -0.277707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.563476 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.292018 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.563476 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.292018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.079137
|
||
|
||
Printed all double excitations greater than 0.183677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.7905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8789 %
|
||
|
||
Double Excitation Contribution : 7.1211 %
|
||
|
||
||T1||/||T2|| : 3.6115
|
||
|
||
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 | | -0.670446 |
|
||
| 7 7 | 1 1 | 23 | | 0.670446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.150601 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.150601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.192747
|
||
|
||
Printed all double excitations greater than 0.053371
|
||
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= 1.383309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.378582 37.513129
|
||
2 1.385180 37.692673
|
||
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= 1.385180
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.378561 37.512565
|
||
2 1.385144 37.691692
|
||
|
||
Converged root to diff. 0.000036 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.310652538733990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.6299 %
|
||
|
||
Double Excitation Contribution : 54.3701 %
|
||
|
||
||T1||/||T2|| : 0.9161
|
||
|
||
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 | | 0.629106 |
|
||
| 6 6 | 1 1 | 21 | | -0.150951 |
|
||
| 7 7 | 1 1 | 23 | | -0.150951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.443676 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.226032 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.443676 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.226032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.135100
|
||
|
||
Printed all double excitations greater than 0.147472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.4215 %
|
||
|
||
Double Excitation Contribution : 83.5785 %
|
||
|
||
||T1||/||T2|| : 0.4433
|
||
|
||
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 | | 0.284388 |
|
||
| 7 7 | 1 1 | 23 | | -0.284388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.560424 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.291342 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.560424 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.291342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.081047
|
||
|
||
Printed all double excitations greater than 0.182843
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.378561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.378653 37.515058
|
||
|
||
Converged root to diff. -0.000092 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.317143734611648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.6599 %
|
||
|
||
Double Excitation Contribution : 54.3401 %
|
||
|
||
||T1||/||T2|| : 0.9167
|
||
|
||
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 | | 0.629349 |
|
||
| 6 6 | 1 1 | 21 | | -0.150928 |
|
||
| 7 7 | 1 1 | 23 | | -0.150928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.443535 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.225972 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.443535 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.225972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.135144
|
||
|
||
Printed all double excitations greater than 0.147431
|
||
|
||
--------------------------
|
||
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= 1.429211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3110067365 35.6743080075
|
||
2 1.3995021157 38.0823897718
|
||
3 1.4311336274 38.9431269911
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.384790049177070
|
||
@@ 1 2 -197.296294669975225
|
||
@@ 1 3 -197.264663158228501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1559 % / 0.2789 %
|
||
|
||
||T1||/||T2|| : 15.1314
|
||
|
||
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 | | 0.222777 |
|
||
| 3 3 | 1 1 | 13 | | 0.222777 |
|
||
| 5 5 | 1 1 | 15 | | 0.442603 |
|
||
| 6 6 | 1 1 | 21 | | 0.579099 |
|
||
| 7 7 | 1 1 | 23 | | 0.579099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 2 1 1 1 | 16 1 | (-) 121 | 0.002767 |
|
||
| 5 1 5 1 | 2 1 1 2 | 16 6 | (+) 126 | 0.003079 |
|
||
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.004117 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.006643 |
|
||
| 5 1 5 1 | 2 2 1 2 | 16 7 | (+) 127 | -0.002756 |
|
||
| 5 1 5 1 | 2 4 1 2 | 16 9 | (+) 129 | 0.002688 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.004678 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | -0.002655 |
|
||
| 6 1 6 1 | 1 2 1 2 | 21 7 | (+) 217 | -0.004102 |
|
||
| 6 1 6 1 | 1 2 1 2 | 21 7 | (-) 217 | 0.003646 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.004678 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | -0.002655 |
|
||
| 7 1 7 1 | 1 2 1 2 | 23 7 | (+) 260 | -0.004102 |
|
||
| 7 1 7 1 | 1 2 1 2 | 23 7 | (-) 260 | 0.003646 |
|
||
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.003844 |
|
||
| 5 2 5 2 | 2 1 1 1 | 16 11 | (+) 131 | -0.004846 |
|
||
| 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | 0.004477 |
|
||
| 5 2 5 2 | 1 2 1 1 | 15 12 | (-) 117 | -0.002641 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | (+) 221 | -0.003071 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.004768 |
|
||
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003520 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007098 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003401 |
|
||
| 5 3 5 3 | 2 1 1 1 | 16 13 | (+) 133 | -0.004846 |
|
||
| 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | 0.004477 |
|
||
| 5 3 5 3 | 1 2 1 1 | 15 14 | (-) 119 | -0.002641 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007098 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003401 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | (+) 266 | -0.003071 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.004768 |
|
||
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003520 |
|
||
| 5 5 5 5 | 3 1 1 1 | 17 15 | (-) 151 | 0.002915 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.004236 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | -0.007117 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | -0.003464 |
|
||
| 6 5 6 5 | 1 3 1 1 | 21 17 | (-) 227 | -0.004345 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.004236 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | -0.007117 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | -0.003464 |
|
||
| 7 5 7 5 | 1 3 1 1 | 23 17 | (-) 270 | -0.004345 |
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012626 |
|
||
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.003471 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.011969 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.002843 |
|
||
| 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | -0.006117 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | (+) 382 | -0.003504 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | -0.003388 |
|
||
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004096 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.002919 |
|
||
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.002754 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.002919 |
|
||
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | -0.002754 |
|
||
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.003546 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.003546 |
|
||
| 5 5 6 6 | 3 1 1 1 | 15 13 | (-) 418 | 0.002763 |
|
||
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003758 |
|
||
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | 0.003758 |
|
||
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.003471 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.011969 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.002843 |
|
||
| 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | -0.006117 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | (+) 585 | -0.003504 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | -0.003388 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.002919 |
|
||
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | -0.002754 |
|
||
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004096 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.002919 |
|
||
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.002754 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.003546 |
|
||
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.003546 |
|
||
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | -0.003758 |
|
||
| 5 5 7 7 | 3 1 1 1 | 16 14 | (-) 624 | 0.002763 |
|
||
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003758 |
|
||
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.004159 |
|
||
| 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.002822 |
|
||
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.004159 |
|
||
| 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.002822 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.007256 |
|
||
| 5 5 1 1 | 2 1 2 1 | 8 1 | (+) 775 | -0.004163 |
|
||
| 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | -0.007645 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.012184 |
|
||
| 5 5 1 1 | 3 1 2 2 | 9 7 | (-) 789 | 0.002650 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 825 | -0.004411 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.002727 |
|
||
| 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.003005 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009695 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006446 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.010242 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | (+) 852 | -0.004411 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.002727 |
|
||
| 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.003005 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009695 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006446 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.010242 |
|
||
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | -0.003074 |
|
||
| 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.006957 |
|
||
| 1 5 5 1 | 1 2 1 2 | 17 8 | (-) 890 | -0.003286 |
|
||
| 1 5 5 1 | 2 2 1 2 | 18 8 | (-) 907 | 0.004402 |
|
||
| 2 5 6 1 | 1 1 1 1 | 22 1 | (-) 978 | -0.006595 |
|
||
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | 0.007576 |
|
||
| 3 5 7 1 | 1 1 1 1 | 24 1 | (-) 1023 | -0.006595 |
|
||
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | 0.007576 |
|
||
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006841 |
|
||
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.004436 |
|
||
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009467 |
|
||
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.004857 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.007414 |
|
||
| 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.003898 |
|
||
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.004436 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.007414 |
|
||
| 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.003898 |
|
||
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009467 |
|
||
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.004857 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.003589 |
|
||
| 2 6 5 1 | 2 1 1 2 | 13 3 | (-) 1152 | 0.002790 |
|
||
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.002980 |
|
||
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.002980 |
|
||
| 1 5 6 2 | 2 1 1 1 | 15 5 | (-) 1181 | -0.003760 |
|
||
| 1 5 6 2 | 3 1 1 1 | 16 5 | (-) 1196 | -0.004007 |
|
||
| 4 5 7 2 | 1 1 1 1 | 19 5 | (-) 1247 | 0.004007 |
|
||
| 3 7 5 1 | 2 1 1 2 | 13 3 | (-) 1342 | 0.002790 |
|
||
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.002980 |
|
||
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.002980 |
|
||
| 4 5 6 3 | 1 1 1 1 | 14 6 | (-) 1358 | 0.004007 |
|
||
| 1 5 7 3 | 2 1 1 1 | 16 6 | (-) 1387 | -0.003760 |
|
||
| 1 5 7 3 | 3 1 1 1 | 17 6 | (-) 1403 | 0.004007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199565
|
||
|
||
|
||
Printed all double excitations greater than 0.002638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1327 % / 0.4086 %
|
||
|
||
||T1||/||T2|| : 13.5559
|
||
|
||
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 | | 0.678406 |
|
||
| 7 7 | 1 1 | 23 | | -0.678406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.014714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.9431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2087 % / 0.9086 %
|
||
|
||
||T1||/||T2|| : 9.4076
|
||
|
||
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 | | 0.848097 |
|
||
| 5 5 | 2 1 | 16 | | -0.206138 |
|
||
| 6 6 | 1 1 | 21 | | -0.311838 |
|
||
| 7 7 | 1 1 | 23 | | -0.311838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.026497 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.022272 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.022272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.198880
|
||
|
||
|
||
Printed all double excitations greater than 0.021140
|
||
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= 1.431134
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.311008 35.674337
|
||
2 1.399503 38.082415
|
||
3 1.431135 38.943176
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.264661340114998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1559 % / 0.2789 %
|
||
|
||
||T1||/||T2|| : 15.1315
|
||
|
||
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 | | 0.222777 |
|
||
| 3 3 | 1 1 | 13 | | 0.222777 |
|
||
| 5 5 | 1 1 | 15 | | 0.442600 |
|
||
| 6 6 | 1 1 | 21 | | 0.579100 |
|
||
| 7 7 | 1 1 | 23 | | 0.579100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 2 1 1 1 | 16 1 | (-) 121 | 0.002767 |
|
||
| 5 1 5 1 | 2 1 1 2 | 16 6 | (+) 126 | 0.003079 |
|
||
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.004117 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.006643 |
|
||
| 5 1 5 1 | 2 2 1 2 | 16 7 | (+) 127 | -0.002756 |
|
||
| 5 1 5 1 | 2 4 1 2 | 16 9 | (+) 129 | 0.002688 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.004678 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | -0.002655 |
|
||
| 6 1 6 1 | 1 2 1 2 | 21 7 | (+) 217 | -0.004102 |
|
||
| 6 1 6 1 | 1 2 1 2 | 21 7 | (-) 217 | 0.003646 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.004678 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | -0.002655 |
|
||
| 7 1 7 1 | 1 2 1 2 | 23 7 | (+) 260 | -0.004102 |
|
||
| 7 1 7 1 | 1 2 1 2 | 23 7 | (-) 260 | 0.003646 |
|
||
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.003844 |
|
||
| 5 2 5 2 | 2 1 1 1 | 16 11 | (+) 131 | -0.004846 |
|
||
| 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | 0.004477 |
|
||
| 5 2 5 2 | 1 2 1 1 | 15 12 | (-) 117 | -0.002640 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | (+) 221 | -0.003071 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.004768 |
|
||
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003520 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007098 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003401 |
|
||
| 5 3 5 3 | 2 1 1 1 | 16 13 | (+) 133 | -0.004846 |
|
||
| 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | 0.004477 |
|
||
| 5 3 5 3 | 1 2 1 1 | 15 14 | (-) 119 | -0.002640 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007098 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003401 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | (+) 266 | -0.003071 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.004768 |
|
||
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003520 |
|
||
| 5 5 5 5 | 3 1 1 1 | 17 15 | (-) 151 | 0.002915 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.004236 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | -0.007117 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | -0.003464 |
|
||
| 6 5 6 5 | 1 3 1 1 | 21 17 | (-) 227 | -0.004345 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.004236 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | -0.007117 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | -0.003464 |
|
||
| 7 5 7 5 | 1 3 1 1 | 23 17 | (-) 270 | -0.004345 |
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012626 |
|
||
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.003471 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.011969 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.002843 |
|
||
| 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | -0.006117 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | (+) 382 | -0.003504 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | -0.003388 |
|
||
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004096 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.002919 |
|
||
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.002754 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.002919 |
|
||
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | -0.002754 |
|
||
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.003546 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.003546 |
|
||
| 5 5 6 6 | 3 1 1 1 | 15 13 | (-) 418 | 0.002763 |
|
||
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003758 |
|
||
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | 0.003758 |
|
||
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.003471 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.011969 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.002843 |
|
||
| 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | -0.006117 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | (+) 585 | -0.003504 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | -0.003388 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.002919 |
|
||
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | -0.002754 |
|
||
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004096 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.002919 |
|
||
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.002754 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.003546 |
|
||
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.003546 |
|
||
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | -0.003758 |
|
||
| 5 5 7 7 | 3 1 1 1 | 16 14 | (-) 624 | 0.002763 |
|
||
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003758 |
|
||
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.004159 |
|
||
| 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.002822 |
|
||
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.004159 |
|
||
| 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.002822 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.007256 |
|
||
| 5 5 1 1 | 2 1 2 1 | 8 1 | (+) 775 | -0.004163 |
|
||
| 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | -0.007645 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.012184 |
|
||
| 5 5 1 1 | 3 1 2 2 | 9 7 | (-) 789 | 0.002650 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 825 | -0.004411 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.002727 |
|
||
| 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.003005 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009695 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006446 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.010242 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | (+) 852 | -0.004411 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.002727 |
|
||
| 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.003005 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009695 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006446 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.010242 |
|
||
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | -0.003074 |
|
||
| 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.006957 |
|
||
| 1 5 5 1 | 1 2 1 2 | 17 8 | (-) 890 | -0.003286 |
|
||
| 1 5 5 1 | 2 2 1 2 | 18 8 | (-) 907 | 0.004402 |
|
||
| 2 5 6 1 | 1 1 1 1 | 22 1 | (-) 978 | -0.006595 |
|
||
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | 0.007576 |
|
||
| 3 5 7 1 | 1 1 1 1 | 24 1 | (-) 1023 | -0.006595 |
|
||
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | 0.007576 |
|
||
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006841 |
|
||
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.004436 |
|
||
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009467 |
|
||
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.004857 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.007414 |
|
||
| 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.003898 |
|
||
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.004436 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.007414 |
|
||
| 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.003898 |
|
||
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009467 |
|
||
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.004857 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.003589 |
|
||
| 2 6 5 1 | 2 1 1 2 | 13 3 | (-) 1152 | 0.002790 |
|
||
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.002980 |
|
||
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.002980 |
|
||
| 1 5 6 2 | 2 1 1 1 | 15 5 | (-) 1181 | -0.003760 |
|
||
| 1 5 6 2 | 3 1 1 1 | 16 5 | (-) 1196 | -0.004007 |
|
||
| 4 5 7 2 | 1 1 1 1 | 19 5 | (-) 1247 | 0.004007 |
|
||
| 3 7 5 1 | 2 1 1 2 | 13 3 | (-) 1342 | 0.002790 |
|
||
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.002980 |
|
||
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.002980 |
|
||
| 4 5 6 3 | 1 1 1 1 | 14 6 | (-) 1358 | 0.004007 |
|
||
| 1 5 7 3 | 2 1 1 1 | 16 6 | (-) 1387 | -0.003760 |
|
||
| 1 5 7 3 | 3 1 1 1 | 17 6 | (-) 1403 | 0.004007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199565
|
||
|
||
|
||
Printed all double excitations greater than 0.002638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1327 % / 0.4086 %
|
||
|
||
||T1||/||T2|| : 13.5559
|
||
|
||
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 | | 0.678406 |
|
||
| 7 7 | 1 1 | 23 | | -0.678406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.014714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.9432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2087 % / 0.9086 %
|
||
|
||
||T1||/||T2|| : 9.4076
|
||
|
||
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 | | 0.848098 |
|
||
| 5 5 | 2 1 | 16 | | -0.206138 |
|
||
| 6 6 | 1 1 | 21 | | -0.311836 |
|
||
| 7 7 | 1 1 | 23 | | -0.311836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.026497 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.022272 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.022272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.198880
|
||
|
||
|
||
Printed all double excitations greater than 0.021140
|
||
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= 1.399503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.310991 35.673868
|
||
2 1.399488 38.081997
|
||
|
||
Converged root to diff. 0.000015 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.296309095205942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1559 % / 0.2789 %
|
||
|
||
||T1||/||T2|| : 15.1315
|
||
|
||
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 | | 0.222777 |
|
||
| 3 3 | 1 1 | 13 | | 0.222777 |
|
||
| 5 5 | 1 1 | 15 | | 0.442600 |
|
||
| 6 6 | 1 1 | 21 | | 0.579100 |
|
||
| 7 7 | 1 1 | 23 | | 0.579100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 2 1 1 1 | 16 1 | (-) 121 | 0.002767 |
|
||
| 5 1 5 1 | 2 1 1 2 | 16 6 | (+) 126 | 0.003079 |
|
||
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.004117 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.006643 |
|
||
| 5 1 5 1 | 2 2 1 2 | 16 7 | (+) 127 | -0.002756 |
|
||
| 5 1 5 1 | 2 4 1 2 | 16 9 | (+) 129 | 0.002688 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.004678 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | -0.002655 |
|
||
| 6 1 6 1 | 1 2 1 2 | 21 7 | (+) 217 | -0.004102 |
|
||
| 6 1 6 1 | 1 2 1 2 | 21 7 | (-) 217 | 0.003646 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.004678 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | -0.002655 |
|
||
| 7 1 7 1 | 1 2 1 2 | 23 7 | (+) 260 | -0.004102 |
|
||
| 7 1 7 1 | 1 2 1 2 | 23 7 | (-) 260 | 0.003646 |
|
||
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.003844 |
|
||
| 5 2 5 2 | 2 1 1 1 | 16 11 | (+) 131 | -0.004846 |
|
||
| 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | 0.004477 |
|
||
| 5 2 5 2 | 1 2 1 1 | 15 12 | (-) 117 | -0.002640 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | (+) 221 | -0.003071 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.004768 |
|
||
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003520 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007098 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003401 |
|
||
| 5 3 5 3 | 2 1 1 1 | 16 13 | (+) 133 | -0.004846 |
|
||
| 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | 0.004477 |
|
||
| 5 3 5 3 | 1 2 1 1 | 15 14 | (-) 119 | -0.002640 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007098 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003401 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | (+) 266 | -0.003071 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.004768 |
|
||
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003520 |
|
||
| 5 5 5 5 | 3 1 1 1 | 17 15 | (-) 151 | 0.002915 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.004236 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | -0.007117 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | -0.003464 |
|
||
| 6 5 6 5 | 1 3 1 1 | 21 17 | (-) 227 | -0.004345 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.004236 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | -0.007117 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | -0.003464 |
|
||
| 7 5 7 5 | 1 3 1 1 | 23 17 | (-) 270 | -0.004345 |
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012626 |
|
||
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.003471 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.011969 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.002843 |
|
||
| 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | -0.006117 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | (+) 382 | -0.003504 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | -0.003388 |
|
||
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004096 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.002919 |
|
||
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.002754 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.002919 |
|
||
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | -0.002754 |
|
||
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.003546 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.003546 |
|
||
| 5 5 6 6 | 3 1 1 1 | 15 13 | (-) 418 | 0.002763 |
|
||
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003758 |
|
||
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | 0.003758 |
|
||
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.003471 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.011969 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.002843 |
|
||
| 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | -0.006117 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | (+) 585 | -0.003504 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | -0.003388 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.002919 |
|
||
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | -0.002754 |
|
||
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004096 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.002919 |
|
||
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.002754 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.003546 |
|
||
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.003546 |
|
||
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | -0.003758 |
|
||
| 5 5 7 7 | 3 1 1 1 | 16 14 | (-) 624 | 0.002763 |
|
||
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003758 |
|
||
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.004159 |
|
||
| 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.002822 |
|
||
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.004159 |
|
||
| 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.002822 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.007256 |
|
||
| 5 5 1 1 | 2 1 2 1 | 8 1 | (+) 775 | -0.004163 |
|
||
| 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | -0.007645 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.012184 |
|
||
| 5 5 1 1 | 3 1 2 2 | 9 7 | (-) 789 | 0.002650 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 825 | -0.004411 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.002727 |
|
||
| 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.003005 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009695 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006446 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.010242 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | (+) 852 | -0.004411 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.002727 |
|
||
| 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.003005 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009695 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006446 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.010242 |
|
||
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | -0.003074 |
|
||
| 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.006957 |
|
||
| 1 5 5 1 | 1 2 1 2 | 17 8 | (-) 890 | -0.003286 |
|
||
| 1 5 5 1 | 2 2 1 2 | 18 8 | (-) 907 | 0.004402 |
|
||
| 2 5 6 1 | 1 1 1 1 | 22 1 | (-) 978 | -0.006595 |
|
||
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | 0.007576 |
|
||
| 3 5 7 1 | 1 1 1 1 | 24 1 | (-) 1023 | -0.006595 |
|
||
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | 0.007576 |
|
||
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006841 |
|
||
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.004436 |
|
||
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009467 |
|
||
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.004857 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.007414 |
|
||
| 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.003898 |
|
||
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.004436 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.007414 |
|
||
| 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.003898 |
|
||
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009467 |
|
||
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.004857 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.003589 |
|
||
| 2 6 5 1 | 2 1 1 2 | 13 3 | (-) 1152 | 0.002790 |
|
||
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.002980 |
|
||
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.002980 |
|
||
| 1 5 6 2 | 2 1 1 1 | 15 5 | (-) 1181 | -0.003760 |
|
||
| 1 5 6 2 | 3 1 1 1 | 16 5 | (-) 1196 | -0.004007 |
|
||
| 4 5 7 2 | 1 1 1 1 | 19 5 | (-) 1247 | 0.004007 |
|
||
| 3 7 5 1 | 2 1 1 2 | 13 3 | (-) 1342 | 0.002790 |
|
||
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.002980 |
|
||
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.002980 |
|
||
| 4 5 6 3 | 1 1 1 1 | 14 6 | (-) 1358 | 0.004007 |
|
||
| 1 5 7 3 | 2 1 1 1 | 16 6 | (-) 1387 | -0.003760 |
|
||
| 1 5 7 3 | 3 1 1 1 | 17 6 | (-) 1403 | 0.004007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199565
|
||
|
||
|
||
Printed all double excitations greater than 0.002638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1327 % / 0.4086 %
|
||
|
||
||T1||/||T2|| : 13.5559
|
||
|
||
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 | | 0.678406 |
|
||
| 7 7 | 1 1 | 23 | | -0.678406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.014714
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.310991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.310975 35.673431
|
||
|
||
Converged root to diff. 0.000016 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.384822284992907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5659 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1556 % / 0.2785 %
|
||
|
||
||T1||/||T2|| : 15.1442
|
||
|
||
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 | | 0.222735 |
|
||
| 3 3 | 1 1 | 13 | | 0.222735 |
|
||
| 5 5 | 1 1 | 15 | | 0.442635 |
|
||
| 6 6 | 1 1 | 21 | | 0.579108 |
|
||
| 7 7 | 1 1 | 23 | | 0.579108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 2 1 1 1 | 16 1 | (-) 121 | 0.002765 |
|
||
| 5 1 5 1 | 2 1 1 2 | 16 6 | (+) 126 | 0.003077 |
|
||
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.004113 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.006635 |
|
||
| 5 1 5 1 | 2 2 1 2 | 16 7 | (+) 127 | -0.002756 |
|
||
| 5 1 5 1 | 2 4 1 2 | 16 9 | (+) 129 | 0.002687 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.004677 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | -0.002654 |
|
||
| 6 1 6 1 | 1 2 1 2 | 21 7 | (+) 217 | -0.004099 |
|
||
| 6 1 6 1 | 1 2 1 2 | 21 7 | (-) 217 | 0.003642 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.004677 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | -0.002654 |
|
||
| 7 1 7 1 | 1 2 1 2 | 23 7 | (+) 260 | -0.004099 |
|
||
| 7 1 7 1 | 1 2 1 2 | 23 7 | (-) 260 | 0.003642 |
|
||
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.003851 |
|
||
| 5 2 5 2 | 2 1 1 1 | 16 11 | (+) 131 | -0.004846 |
|
||
| 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | 0.004471 |
|
||
| 5 2 5 2 | 1 2 1 1 | 15 12 | (-) 117 | -0.002638 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | (+) 221 | -0.003069 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.004761 |
|
||
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003519 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007094 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003394 |
|
||
| 5 3 5 3 | 2 1 1 1 | 16 13 | (+) 133 | -0.004846 |
|
||
| 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | 0.004471 |
|
||
| 5 3 5 3 | 1 2 1 1 | 15 14 | (-) 119 | -0.002638 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007094 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003394 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | (+) 266 | -0.003069 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.004761 |
|
||
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003519 |
|
||
| 5 5 5 5 | 3 1 1 1 | 17 15 | (-) 151 | 0.002913 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.004230 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | -0.007109 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | -0.003462 |
|
||
| 6 5 6 5 | 1 3 1 1 | 21 17 | (-) 227 | -0.004343 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.004230 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | -0.007109 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | -0.003462 |
|
||
| 7 5 7 5 | 1 3 1 1 | 23 17 | (-) 270 | -0.004343 |
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012616 |
|
||
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.003470 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.011946 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.002835 |
|
||
| 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | -0.006109 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | (+) 382 | -0.003501 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | -0.003386 |
|
||
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004090 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.002919 |
|
||
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.002753 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.002919 |
|
||
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | -0.002753 |
|
||
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.003545 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.003545 |
|
||
| 5 5 6 6 | 3 1 1 1 | 15 13 | (-) 418 | 0.002763 |
|
||
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003757 |
|
||
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | 0.003757 |
|
||
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.003470 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.011946 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.002835 |
|
||
| 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | -0.006109 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | (+) 585 | -0.003501 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | -0.003386 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.002919 |
|
||
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | -0.002753 |
|
||
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004090 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.002919 |
|
||
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.002753 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.003545 |
|
||
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.003545 |
|
||
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | -0.003757 |
|
||
| 5 5 7 7 | 3 1 1 1 | 16 14 | (-) 624 | 0.002763 |
|
||
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003757 |
|
||
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.004156 |
|
||
| 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.002822 |
|
||
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.004156 |
|
||
| 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.002822 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.007250 |
|
||
| 5 5 1 1 | 2 1 2 1 | 8 1 | (+) 775 | -0.004159 |
|
||
| 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | -0.007641 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.012174 |
|
||
| 5 5 1 1 | 3 1 2 2 | 9 7 | (-) 789 | 0.002649 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 825 | -0.004405 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.002722 |
|
||
| 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.003004 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009687 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006438 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.010235 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | (+) 852 | -0.004405 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.002722 |
|
||
| 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.003004 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009687 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006438 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.010235 |
|
||
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | -0.003071 |
|
||
| 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.006953 |
|
||
| 1 5 5 1 | 1 2 1 2 | 17 8 | (-) 890 | -0.003284 |
|
||
| 1 5 5 1 | 2 2 1 2 | 18 8 | (-) 907 | 0.004399 |
|
||
| 2 5 6 1 | 1 1 1 1 | 22 1 | (-) 978 | -0.006586 |
|
||
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | 0.007572 |
|
||
| 3 5 7 1 | 1 1 1 1 | 24 1 | (-) 1023 | -0.006586 |
|
||
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | 0.007572 |
|
||
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006833 |
|
||
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.004431 |
|
||
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009454 |
|
||
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.004854 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.007402 |
|
||
| 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.003896 |
|
||
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.004431 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.007402 |
|
||
| 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.003896 |
|
||
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009454 |
|
||
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.004854 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.003567 |
|
||
| 2 6 5 1 | 2 1 1 2 | 13 3 | (-) 1152 | 0.002789 |
|
||
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.002980 |
|
||
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.002980 |
|
||
| 1 5 6 2 | 2 1 1 1 | 15 5 | (-) 1181 | -0.003756 |
|
||
| 1 5 6 2 | 3 1 1 1 | 16 5 | (-) 1196 | -0.004005 |
|
||
| 4 5 7 2 | 1 1 1 1 | 19 5 | (-) 1247 | 0.004005 |
|
||
| 3 7 5 1 | 2 1 1 2 | 13 3 | (-) 1342 | 0.002789 |
|
||
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.002980 |
|
||
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.002980 |
|
||
| 4 5 6 3 | 1 1 1 1 | 14 6 | (-) 1358 | 0.004005 |
|
||
| 1 5 7 3 | 2 1 1 1 | 16 6 | (-) 1387 | -0.003756 |
|
||
| 1 5 7 3 | 3 1 1 1 | 17 6 | (-) 1403 | 0.004005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199565
|
||
|
||
|
||
Printed all double excitations greater than 0.002636
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.730224
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6971957076 18.9716602683
|
||
2 1.2692343625 34.5376238914
|
||
3 1.7296283945 47.0655827844
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.998601078059579
|
||
@@ 2 2 -197.426562423098602
|
||
@@ 2 3 -196.966168391086512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5698 %
|
||
|
||
Double Excitation Contribution : 2.4302 %
|
||
|
||
||T1||/||T2|| : 6.3363
|
||
|
||
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 | | 0.966820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.034476 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.040144 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.038349 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.041220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.197555
|
||
|
||
Printed all double excitations greater than 0.031178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7544 %
|
||
|
||
Double Excitation Contribution : 4.2456 %
|
||
|
||
||T1||/||T2|| : 4.7491
|
||
|
||
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 | | 0.953116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.047269 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.081125 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.061027 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.041606 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.058389 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.044746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.195708
|
||
|
||
Printed all double excitations greater than 0.041210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.0656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4765 %
|
||
|
||
Double Excitation Contribution : 2.5235 %
|
||
|
||
||T1||/||T2|| : 6.2151
|
||
|
||
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 | | 0.977901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.044469 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.052072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.197460
|
||
|
||
Printed all double excitations greater than 0.031771
|
||
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= 1.729628
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.697195 18.971649
|
||
2 1.269234 34.537616
|
||
3 1.729628 47.065581
|
||
|
||
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 -196.966168450958463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5698 %
|
||
|
||
Double Excitation Contribution : 2.4302 %
|
||
|
||
||T1||/||T2|| : 6.3363
|
||
|
||
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 | | 0.966821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.034476 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.040144 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.038349 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.041220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.197555
|
||
|
||
Printed all double excitations greater than 0.031178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7544 %
|
||
|
||
Double Excitation Contribution : 4.2456 %
|
||
|
||
||T1||/||T2|| : 4.7491
|
||
|
||
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 | | 0.953116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.047269 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.081125 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.061027 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.041606 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.058389 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.044745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.195708
|
||
|
||
Printed all double excitations greater than 0.041210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.0656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4765 %
|
||
|
||
Double Excitation Contribution : 2.5235 %
|
||
|
||
||T1||/||T2|| : 6.2151
|
||
|
||
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 | | 0.977901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.044469 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.052072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.197460
|
||
|
||
Printed all double excitations greater than 0.031771
|
||
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= 1.269234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.696985 18.965934
|
||
2 1.269178 34.536094
|
||
|
||
Converged root to diff. 0.000056 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -197.426618640520189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5871 %
|
||
|
||
Double Excitation Contribution : 2.4129 %
|
||
|
||
||T1||/||T2|| : 6.3596
|
||
|
||
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 | | 0.967046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.034321 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.039827 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.038236 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.041087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.197572
|
||
|
||
Printed all double excitations greater than 0.031067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8153 %
|
||
|
||
Double Excitation Contribution : 4.1847 %
|
||
|
||
||T1||/||T2|| : 4.7851
|
||
|
||
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 | | 0.953701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.046867 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.080245 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.060273 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.041298 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.057554 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.044297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.195771
|
||
|
||
Printed all double excitations greater than 0.040913
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.696985
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.696802 18.960943
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.696802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.696802 18.960941
|
||
|
||
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 -197.998995007395337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6051 %
|
||
|
||
Double Excitation Contribution : 2.3949 %
|
||
|
||
||T1||/||T2|| : 6.3839
|
||
|
||
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 | | 0.967269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.034159 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.039477 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.038129 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.040940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.197591
|
||
|
||
Printed all double excitations greater than 0.030951
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.698887
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6282744165 17.0962165356
|
||
2 1.2343490091 33.5883451357
|
||
3 1.6983798860 46.2152676136
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.067522369172906
|
||
@@ 2 2 -197.461447776537000
|
||
@@ 2 3 -196.997416899589098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1780 % / 0.5697 %
|
||
|
||
||T1||/||T2|| : 11.5209
|
||
|
||
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 | | 0.966109 |
|
||
| 5 6 | 2 1 | 14 | | -0.234002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.017544 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.024860 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199251
|
||
|
||
|
||
Printed all double excitations greater than 0.017295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2661 % / 0.9760 %
|
||
|
||
||T1||/||T2|| : 8.9170
|
||
|
||
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 | | 0.225229 |
|
||
| 5 6 | 2 1 | 14 | | 0.955440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.024301 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.024376 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.023795 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.032459 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.022857 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.027277 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.022431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198754
|
||
|
||
|
||
Printed all double excitations greater than 0.022289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.2153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1561 % / 0.5640 %
|
||
|
||
||T1||/||T2|| : 11.7416
|
||
|
||
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 | | 0.962281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.023277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.199279
|
||
|
||
|
||
Printed all double excitations greater than 0.016972
|
||
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= 1.698380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.628274 17.096203
|
||
2 1.234348 33.588327
|
||
3 1.698380 46.215263
|
||
|
||
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 -196.997417071984472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1780 % / 0.5697 %
|
||
|
||
||T1||/||T2|| : 11.5209
|
||
|
||
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 | | 0.966109 |
|
||
| 5 6 | 2 1 | 14 | | -0.234001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.017544 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.024860 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199251
|
||
|
||
|
||
Printed all double excitations greater than 0.017295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2661 % / 0.9760 %
|
||
|
||
||T1||/||T2|| : 8.9170
|
||
|
||
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 | | 0.225227 |
|
||
| 5 6 | 2 1 | 14 | | 0.955440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.024301 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.024376 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.023795 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.032459 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.022857 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.027277 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.022431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198754
|
||
|
||
|
||
Printed all double excitations greater than 0.022289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.2153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1561 % / 0.5640 %
|
||
|
||
||T1||/||T2|| : 11.7416
|
||
|
||
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 | | 0.962281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.023277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.199279
|
||
|
||
|
||
Printed all double excitations greater than 0.016972
|
||
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= 1.234348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.628079 17.090911
|
||
2 1.234249 33.585624
|
||
|
||
Converged root to diff. 0.000099 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -197.461547760827642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2576 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1769 % / 0.5655 %
|
||
|
||
||T1||/||T2|| : 11.5626
|
||
|
||
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 | | 0.966308 |
|
||
| 5 6 | 2 1 | 14 | | -0.233307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.017439 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.024742 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199256
|
||
|
||
|
||
Printed all double excitations greater than 0.017233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7750 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2627 % / 0.9623 %
|
||
|
||
||T1||/||T2|| : 8.9796
|
||
|
||
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 | | 0.224005 |
|
||
| 5 6 | 2 1 | 14 | | 0.955888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.024051 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.024068 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.023469 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.032079 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.022710 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.026859 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.022205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198771
|
||
|
||
|
||
Printed all double excitations greater than 0.022136
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.628079
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.627906 17.086180
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.627906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.627905 17.086177
|
||
|
||
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 -198.067891300503902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1757 % / 0.5609 %
|
||
|
||
||T1||/||T2|| : 11.6086
|
||
|
||
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 | | 0.966513 |
|
||
| 5 6 | 2 1 | 14 | | -0.232599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.017304 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.024605 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199262
|
||
|
||
|
||
Printed all double excitations greater than 0.017165
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.730224
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6971957076 18.9716602683
|
||
2 1.2692343625 34.5376238914
|
||
3 1.7296283945 47.0655827844
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.998601078059551
|
||
@@ 3 2 -197.426562423098602
|
||
@@ 3 3 -196.966168391086541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5698 %
|
||
|
||
Double Excitation Contribution : 2.4302 %
|
||
|
||
||T1||/||T2|| : 6.3363
|
||
|
||
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 | | 0.966820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.040144 |
|
||
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.034476 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.038349 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.041220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.197555
|
||
|
||
Printed all double excitations greater than 0.031178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7544 %
|
||
|
||
Double Excitation Contribution : 4.2456 %
|
||
|
||
||T1||/||T2|| : 4.7491
|
||
|
||
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 | | 0.953116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.041606 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.058389 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.061027 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.081125 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.047269 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.044746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.195708
|
||
|
||
Printed all double excitations greater than 0.041210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.0656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4765 %
|
||
|
||
Double Excitation Contribution : 2.5235 %
|
||
|
||
||T1||/||T2|| : 6.2151
|
||
|
||
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 | | 0.977901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.044469 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.052072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.197460
|
||
|
||
Printed all double excitations greater than 0.031771
|
||
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= 1.729628
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.697195 18.971649
|
||
2 1.269234 34.537616
|
||
3 1.729628 47.065581
|
||
|
||
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 -196.966168450958520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5698 %
|
||
|
||
Double Excitation Contribution : 2.4302 %
|
||
|
||
||T1||/||T2|| : 6.3363
|
||
|
||
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 | | 0.966821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.040144 |
|
||
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.034476 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.038349 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.041220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.197555
|
||
|
||
Printed all double excitations greater than 0.031178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7544 %
|
||
|
||
Double Excitation Contribution : 4.2456 %
|
||
|
||
||T1||/||T2|| : 4.7491
|
||
|
||
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 | | 0.953116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.041606 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.058389 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.061027 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.081125 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.047269 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.044745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.195708
|
||
|
||
Printed all double excitations greater than 0.041210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.0656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4765 %
|
||
|
||
Double Excitation Contribution : 2.5235 %
|
||
|
||
||T1||/||T2|| : 6.2151
|
||
|
||
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 | | 0.977901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.044469 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.052072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.197460
|
||
|
||
Printed all double excitations greater than 0.031771
|
||
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= 1.269234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.696985 18.965934
|
||
2 1.269178 34.536094
|
||
|
||
Converged root to diff. 0.000056 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -197.426618640520189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5871 %
|
||
|
||
Double Excitation Contribution : 2.4129 %
|
||
|
||
||T1||/||T2|| : 6.3596
|
||
|
||
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 | | 0.967046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.039827 |
|
||
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.034321 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.038236 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.041087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.197572
|
||
|
||
Printed all double excitations greater than 0.031067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8153 %
|
||
|
||
Double Excitation Contribution : 4.1847 %
|
||
|
||
||T1||/||T2|| : 4.7851
|
||
|
||
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 | | 0.953701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.041298 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.057554 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.060273 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.080245 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.046867 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.044297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.195771
|
||
|
||
Printed all double excitations greater than 0.040913
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.696985
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.696802 18.960943
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.696802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.696802 18.960941
|
||
|
||
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 -197.998995007395337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6051 %
|
||
|
||
Double Excitation Contribution : 2.3949 %
|
||
|
||
||T1||/||T2|| : 6.3839
|
||
|
||
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 | | 0.967269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.039477 |
|
||
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.034159 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.038129 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.040940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.197591
|
||
|
||
Printed all double excitations greater than 0.030951
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.698887
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6282744165 17.0962165356
|
||
2 1.2343490091 33.5883451357
|
||
3 1.6983798860 46.2152676136
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.067522369172906
|
||
@@ 3 2 -197.461447776537000
|
||
@@ 3 3 -196.997416899589126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1780 % / 0.5697 %
|
||
|
||
||T1||/||T2|| : 11.5209
|
||
|
||
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 | | 0.966109 |
|
||
| 5 7 | 2 1 | 15 | | -0.234002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.017544 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021141 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.024860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199251
|
||
|
||
|
||
Printed all double excitations greater than 0.017295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2661 % / 0.9760 %
|
||
|
||
||T1||/||T2|| : 8.9170
|
||
|
||
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 | | 0.225229 |
|
||
| 5 7 | 2 1 | 15 | | 0.955440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.022857 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.027277 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.032459 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.024376 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.024301 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.023795 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.022431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198754
|
||
|
||
|
||
Printed all double excitations greater than 0.022289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.2153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1561 % / 0.5640 %
|
||
|
||
||T1||/||T2|| : 11.7416
|
||
|
||
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 | | 0.962281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.023277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.199279
|
||
|
||
|
||
Printed all double excitations greater than 0.016972
|
||
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= 1.698380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.628274 17.096203
|
||
2 1.234348 33.588327
|
||
3 1.698380 46.215263
|
||
|
||
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 -196.997417071984529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1780 % / 0.5697 %
|
||
|
||
||T1||/||T2|| : 11.5209
|
||
|
||
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 | | 0.966109 |
|
||
| 5 7 | 2 1 | 15 | | -0.234001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.017544 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021141 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.024860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199251
|
||
|
||
|
||
Printed all double excitations greater than 0.017295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2661 % / 0.9760 %
|
||
|
||
||T1||/||T2|| : 8.9170
|
||
|
||
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 | | 0.225227 |
|
||
| 5 7 | 2 1 | 15 | | 0.955440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.022857 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.027277 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.032459 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.024376 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.024301 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.023795 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.022431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198754
|
||
|
||
|
||
Printed all double excitations greater than 0.022289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.2153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1561 % / 0.5640 %
|
||
|
||
||T1||/||T2|| : 11.7416
|
||
|
||
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 | | 0.962281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.023277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.199279
|
||
|
||
|
||
Printed all double excitations greater than 0.016972
|
||
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= 1.234348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.628079 17.090911
|
||
2 1.234249 33.585624
|
||
|
||
Converged root to diff. 0.000099 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -197.461547760827642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2576 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1769 % / 0.5655 %
|
||
|
||
||T1||/||T2|| : 11.5626
|
||
|
||
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 | | 0.966308 |
|
||
| 5 7 | 2 1 | 15 | | -0.233307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.017439 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021065 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.024742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199256
|
||
|
||
|
||
Printed all double excitations greater than 0.017233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7750 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2627 % / 0.9623 %
|
||
|
||
||T1||/||T2|| : 8.9796
|
||
|
||
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 | | 0.224005 |
|
||
| 5 7 | 2 1 | 15 | | 0.955888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.022710 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.026859 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.032079 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.024068 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.024051 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.023469 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.022205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198771
|
||
|
||
|
||
Printed all double excitations greater than 0.022136
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.628079
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.627906 17.086180
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.627906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.627905 17.086177
|
||
|
||
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 -198.067891300503902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1757 % / 0.5609 %
|
||
|
||
||T1||/||T2|| : 11.6086
|
||
|
||
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 | | 0.966513 |
|
||
| 5 7 | 2 1 | 15 | | -0.232599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.017304 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020980 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.024605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199262
|
||
|
||
|
||
Printed all double excitations greater than 0.017165
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.534051
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3815427264 37.5936899303
|
||
2 1.4433798944 39.2763648676
|
||
3 1.4620902729 39.7855001645
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.314254059242160
|
||
@@ 4 2 -197.252416891228165
|
||
@@ 4 3 -197.233706512768464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.0349 %
|
||
|
||
Double Excitation Contribution : 90.9651 %
|
||
|
||
||T1||/||T2|| : 0.3152
|
||
|
||
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 | | -0.210981 |
|
||
| 7 6 | 1 1 | 8 | | -0.210981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.879452 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.227238 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.227238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.060116
|
||
|
||
Printed all double excitations greater than 0.190751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0423 %
|
||
|
||
Double Excitation Contribution : 1.9577 %
|
||
|
||
||T1||/||T2|| : 7.0767
|
||
|
||
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 | | -0.685578 |
|
||
| 7 6 | 1 1 | 8 | | 0.685578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011578 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005773 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005875 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.010063 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.010063 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005849 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005849 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006553 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006553 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011578 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.010063 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.010063 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.013624 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011870 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011870 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005773 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005875 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005849 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005849 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006553 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006553 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011870 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.013624 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011870 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007889 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.006053 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007889 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007617 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.006053 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007889 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007889 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007617 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007617 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007617 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006422 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006593 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006422 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006593 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007863 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023844 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.018842 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023844 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006422 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.014131 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.013954 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.010172 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.005771 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006621 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007863 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.012221 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007863 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006422 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.010172 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.005771 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006621 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.012221 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007863 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023844 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.014131 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.018842 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023844 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.013954 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.007375 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007303 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.007545 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.007545 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.007036 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.006433 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.006433 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.007375 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007303 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.007545 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.006433 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.007036 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.007545 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.006433 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007693 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007693 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007693 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007693 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.016389 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012713 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.015420 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.019076 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.009448 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.024049 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.009587 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.006406 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013748 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.023529 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.011456 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.023529 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013748 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.015420 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.011456 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.009587 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.006406 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013748 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.019076 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.009448 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.016389 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.024049 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012713 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013748 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.009985 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007228 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006910 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010707 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.008569 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.022184 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.009985 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.017504 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007228 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010707 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.006650 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.022184 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.017504 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010707 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.008569 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010707 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.006910 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.006650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.198033
|
||
|
||
Printed all double excitations greater than 0.005597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.7855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9077 %
|
||
|
||
Double Excitation Contribution : 11.0923 %
|
||
|
||
||T1||/||T2|| : 2.8311
|
||
|
||
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 | | 0.655967 |
|
||
| 7 6 | 1 1 | 8 | | 0.655967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.287910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.188582
|
||
|
||
Printed all double excitations greater than 0.066610
|
||
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= 1.462090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.383314 37.641897
|
||
2 1.443365 39.275963
|
||
3 1.462277 39.790574
|
||
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= 1.462277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.383310 37.641774
|
||
2 1.443365 39.275965
|
||
3 1.462276 39.790561
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.233520526991384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.4793 %
|
||
|
||
Double Excitation Contribution : 90.5207 %
|
||
|
||
||T1||/||T2|| : 0.3236
|
||
|
||
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 | | -0.216083 |
|
||
| 7 6 | 1 1 | 8 | | -0.216083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.876860 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.227216 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.227216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.061577
|
||
|
||
Printed all double excitations greater than 0.190285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0444 %
|
||
|
||
Double Excitation Contribution : 1.9556 %
|
||
|
||
||T1||/||T2|| : 7.0806
|
||
|
||
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 | | -0.685594 |
|
||
| 7 6 | 1 1 | 8 | | 0.685594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011575 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005770 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005873 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.010061 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.010061 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005847 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005847 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006552 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006552 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011575 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.010061 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.010061 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.013617 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011869 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011869 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005770 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005873 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005847 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005847 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006552 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006552 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011869 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.013617 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011869 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007886 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.006050 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007886 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007615 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.006050 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007886 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007886 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007615 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007615 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007615 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006421 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006595 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006421 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006595 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007862 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023834 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.018830 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023834 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006421 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.014120 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.013952 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.010169 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.005764 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006620 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007862 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.012214 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007862 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006421 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.010169 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.005764 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006620 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.012214 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007862 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023834 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.014120 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.018830 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023834 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.013952 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.007371 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007301 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.007544 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.007544 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.007034 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.006432 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.006432 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.007371 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007301 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.007544 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.006432 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.007034 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.007544 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.006432 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007690 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007690 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007690 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007690 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.016376 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012706 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.015411 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.019059 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.009445 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.024037 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.009585 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.006405 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013741 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.023511 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.011453 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.023511 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013741 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.015411 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.011453 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.009585 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.006405 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013741 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.019059 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.009445 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.016376 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.024037 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012706 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013741 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.009972 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007226 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006899 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010684 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.008563 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.022158 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.009972 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.017485 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007226 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010684 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.006644 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.022158 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.017485 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010684 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.008563 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010684 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.006899 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.006644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.198035
|
||
|
||
Printed all double excitations greater than 0.005594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.7906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5072 %
|
||
|
||
Double Excitation Contribution : 11.4928 %
|
||
|
||
||T1||/||T2|| : 2.7751
|
||
|
||
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 | | 0.654479 |
|
||
| 7 6 | 1 1 | 8 | | 0.654479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.294064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.188156
|
||
|
||
Printed all double excitations greater than 0.067802
|
||
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= 1.443365
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.383764 37.654136
|
||
2 1.443358 39.275763
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.252439007646217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.5979 %
|
||
|
||
Double Excitation Contribution : 90.4021 %
|
||
|
||
||T1||/||T2|| : 0.3258
|
||
|
||
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 | | -0.217434 |
|
||
| 7 6 | 1 1 | 8 | | -0.217434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.876161 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.227226 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.227226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.061961
|
||
|
||
Printed all double excitations greater than 0.190160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0444 %
|
||
|
||
Double Excitation Contribution : 1.9556 %
|
||
|
||
||T1||/||T2|| : 7.0806
|
||
|
||
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 | | -0.685594 |
|
||
| 7 6 | 1 1 | 8 | | 0.685594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011575 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005770 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005873 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.010061 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.010061 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005847 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005847 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006552 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006552 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011575 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.010061 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.010061 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.013617 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011869 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011869 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005770 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005873 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005847 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005847 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006552 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006552 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011869 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.013617 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011869 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007886 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.006050 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007886 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007615 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.006050 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007886 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007886 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007615 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007615 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007615 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006421 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006595 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006421 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006595 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007862 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023834 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.018830 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023834 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006421 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.014120 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.013952 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.010169 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.005764 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006620 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007862 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.012214 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007862 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006421 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.010169 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.005764 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006620 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.012214 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007862 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023834 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.014120 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.018830 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023834 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.013952 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.007371 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007301 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.007544 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.007544 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.007034 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.006432 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.006432 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.007371 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007301 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.007544 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.006432 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.007034 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.007544 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.006432 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007690 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007690 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007690 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007690 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.016376 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012706 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.015411 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.019059 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.009445 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.024037 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.009585 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.006405 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013741 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.023511 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.011453 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.023511 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013741 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.015411 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.011453 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.009585 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.006405 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013741 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.019059 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.009445 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.016376 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.024037 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012706 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013741 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.009972 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007226 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006899 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010684 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.008563 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.022158 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.009972 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.017485 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007226 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010684 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.006644 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.022158 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.017485 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010684 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.008563 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010684 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.006899 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.006644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.198035
|
||
|
||
Printed all double excitations greater than 0.005594
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.383764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.385169 37.692366
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.385169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.385136 37.691480
|
||
|
||
Converged root to diff. 0.000033 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.310660329416265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.9795 %
|
||
|
||
Double Excitation Contribution : 90.0205 %
|
||
|
||
||T1||/||T2|| : 0.3330
|
||
|
||
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 | | -0.221697 |
|
||
| 7 6 | 1 1 | 8 | | -0.221697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.873948 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.227184 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.227184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.063181
|
||
|
||
Printed all double excitations greater than 0.189758
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.499011
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3394690845 36.4488078959
|
||
2 1.3995142083 38.0827188285
|
||
3 1.4483027141 39.4103216054
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.356327701123917
|
||
@@ 4 2 -197.296282577364195
|
||
@@ 4 3 -197.247494071542690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.5987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2937 % / 83.1075 %
|
||
|
||
||T1||/||T2|| : 0.4461
|
||
|
||
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 | | -0.285211 |
|
||
| 7 6 | 1 1 | 8 | | 0.285211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.847491 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.213949 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.213949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.081483
|
||
|
||
|
||
Printed all double excitations greater than 0.182649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1328 % / 0.4090 %
|
||
|
||
||T1||/||T2|| : 13.5489
|
||
|
||
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 | | 0.678388 |
|
||
| 7 6 | 1 1 | 8 | | 0.678388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005563 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004040 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.004425 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.006871 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.003008 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006657 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005015 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004841 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004447 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002953 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003312 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005563 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004841 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004447 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005015 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.007612 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.003191 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.004004 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005824 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004040 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.004425 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.006871 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.003008 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006657 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002953 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003312 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005824 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.007612 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.003191 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.004004 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003861 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003861 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.003760 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.004127 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.003760 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003874 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004500 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004060 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004500 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003874 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004060 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011665 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009462 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005217 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.007392 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003165 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008022 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006258 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006925 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003389 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005181 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003152 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003433 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006234 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003872 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003165 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003389 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005181 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003152 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003433 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006234 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003872 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.007392 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008022 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006258 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009462 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011665 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005217 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006925 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.004395 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003533 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003697 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003200 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.004395 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003533 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003697 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003200 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003761 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003299 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003761 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.008536 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.007361 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006150 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003704 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007217 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007990 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004279 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009757 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011319 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.004369 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003079 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004074 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011776 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005562 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011776 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006737 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003704 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007217 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005562 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.004369 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003079 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006737 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007990 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004279 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.008536 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.007361 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009757 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.011319 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006150 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004074 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003924 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003060 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005558 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003710 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004376 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.009506 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003924 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006802 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003060 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.009506 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006802 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005558 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003710 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.199457
|
||
|
||
|
||
Printed all double excitations greater than 0.002944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.4103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0816 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1719 % / 1.7465 %
|
||
|
||
||T1||/||T2|| : 7.1502
|
||
|
||
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 | | 0.684620 |
|
||
| 7 6 | 1 1 | 8 | | -0.684620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.107700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198072
|
||
|
||
|
||
Printed all double excitations greater than 0.027702
|
||
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= 1.448303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.340872 36.486990
|
||
2 1.399507 38.082513
|
||
3 1.448376 39.412320
|
||
|
||
Converged root to diff. -0.000073 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.247420632510369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.0296 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2931 % / 82.6773 %
|
||
|
||
||T1||/||T2|| : 0.4530
|
||
|
||
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 | | -0.288867 |
|
||
| 7 6 | 1 1 | 8 | | 0.288867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.845039 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.213743 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.213743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.082534
|
||
|
||
|
||
Printed all double excitations greater than 0.182176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1327 % / 0.4087 %
|
||
|
||
||T1||/||T2|| : 13.5542
|
||
|
||
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 | | 0.678397 |
|
||
| 7 6 | 1 1 | 8 | | 0.678397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005562 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004037 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.004424 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.006864 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.003008 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006653 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005014 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004839 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004446 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002953 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003312 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005562 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004839 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004446 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005014 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.007610 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.003190 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.004003 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005823 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004037 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.004424 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.006864 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.003008 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006653 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002953 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003312 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005823 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.007610 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.003190 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.004003 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003860 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003860 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.003759 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.004126 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.003759 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003871 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004495 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004059 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004495 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003871 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004059 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011662 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009458 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005216 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.007389 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003164 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008015 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006254 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006925 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003389 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005181 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003150 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003433 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006231 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003872 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003164 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003389 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005181 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003150 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003433 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006231 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003872 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.007389 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008015 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006254 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009458 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011662 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005216 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006925 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.004394 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003532 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003697 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003199 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.004394 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003532 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003697 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003199 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003760 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003298 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003760 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.008531 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.007358 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006148 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003703 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007214 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007985 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004279 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009753 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011315 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.004368 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003079 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004072 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011771 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005561 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011771 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006735 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003703 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007214 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005561 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.004368 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003079 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006735 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007985 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004279 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.008531 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.007358 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009753 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.011315 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006148 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004072 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003920 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003060 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005550 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003708 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004373 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.009497 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003920 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006796 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003060 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.009497 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006796 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005550 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003708 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.002943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.4123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0489 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1718 % / 1.7793 %
|
||
|
||
||T1||/||T2|| : 7.0889
|
||
|
||
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 | | 0.684502 |
|
||
| 7 6 | 1 1 | 8 | | -0.684502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.109080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198039
|
||
|
||
|
||
Printed all double excitations greater than 0.027937
|
||
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= 1.399507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.342190 36.522856
|
||
2 1.399500 38.082328
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.296296930095053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.4499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2922 % / 82.2578 %
|
||
|
||
||T1||/||T2|| : 0.4598
|
||
|
||
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 | | -0.292399 |
|
||
| 7 6 | 1 1 | 8 | | 0.292399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.842641 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.213553 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.213553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.083546
|
||
|
||
|
||
Printed all double excitations greater than 0.181714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4591 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1326 % / 0.4084 %
|
||
|
||
||T1||/||T2|| : 13.5598
|
||
|
||
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 | | 0.678407 |
|
||
| 7 6 | 1 1 | 8 | | 0.678407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005561 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004035 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.004422 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.006854 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.003008 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006649 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005014 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004837 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004446 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002952 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003312 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005561 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004837 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004446 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005014 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.007606 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.003189 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.004003 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005823 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004035 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.004422 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.006854 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.003008 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006649 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002952 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003312 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005823 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.007606 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.003189 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.004003 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003859 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003859 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.003759 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.004126 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.003759 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003869 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004489 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004059 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004489 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003869 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004059 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011657 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009453 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005216 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.007385 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003164 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008008 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006251 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006923 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003389 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005180 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003148 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003433 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006229 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003872 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003164 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003389 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005180 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003148 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003433 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006229 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003872 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.007385 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008008 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006251 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009453 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011657 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005216 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006923 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.004392 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003532 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003696 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003199 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.004392 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003532 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003696 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003199 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003759 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003298 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003759 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.008525 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.007353 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006146 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003702 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007212 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007980 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004278 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009749 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011312 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.004367 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003079 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004071 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011765 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005561 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011765 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006733 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003702 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007212 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005561 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.004367 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003079 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006733 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007980 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004278 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.008525 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.007353 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009749 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.011312 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006146 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004071 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003917 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003060 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005540 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003708 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004369 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.009486 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003917 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006791 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003060 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.009486 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006791 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005540 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003708 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.002942
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.342190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.343699 36.563914
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.343699
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.343666 36.563015
|
||
|
||
Converged root to diff. 0.000033 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.352130682654547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.9456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2913 % / 81.7631 %
|
||
|
||
||T1||/||T2|| : 0.4677
|
||
|
||
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 | | -0.296502 |
|
||
| 7 6 | 1 1 | 8 | | 0.296502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.839823 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.213292 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.213292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.084724
|
||
|
||
|
||
Printed all double excitations greater than 0.181168
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.380143
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1795787377 32.0979702376
|
||
2 1.2668745187 34.4734092745
|
||
3 1.3806714895 37.5699823687
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.516218047928220
|
||
@@ 5 2 -197.428922266919955
|
||
@@ 5 3 -197.315125296124876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1122 %
|
||
|
||
Double Excitation Contribution : 2.8878 %
|
||
|
||
||T1||/||T2|| : 5.7990
|
||
|
||
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 | | 0.940893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.041679 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.047316 |
|
||
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.041208 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.074846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.197091
|
||
|
||
Printed all double excitations greater than 0.033987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7897 %
|
||
|
||
Double Excitation Contribution : 2.2103 %
|
||
|
||
||T1||/||T2|| : 6.6515
|
||
|
||
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 | | -0.696432 |
|
||
| 3 7 | 1 1 | 24 | | 0.696432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.045861 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.197777
|
||
|
||
Printed all double excitations greater than 0.029734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9965 %
|
||
|
||
Double Excitation Contribution : 3.0035 %
|
||
|
||
||T1||/||T2|| : 5.6828
|
||
|
||
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 | | 0.644627 |
|
||
| 3 7 | 1 1 | 24 | | 0.644627 |
|
||
| 5 1 | 1 2 | 7 | | -0.253292 |
|
||
| 5 1 | 2 2 | 8 | | -0.220964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.045131 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.196974
|
||
|
||
Printed all double excitations greater than 0.034661
|
||
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= 1.380671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.179579 32.097978
|
||
2 1.266875 34.473414
|
||
3 1.380672 37.569990
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -197.315125008267643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1122 %
|
||
|
||
Double Excitation Contribution : 2.8878 %
|
||
|
||
||T1||/||T2|| : 5.7990
|
||
|
||
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 | | 0.940893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.041679 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.047316 |
|
||
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.041208 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.074846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.197091
|
||
|
||
Printed all double excitations greater than 0.033987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7897 %
|
||
|
||
Double Excitation Contribution : 2.2103 %
|
||
|
||
||T1||/||T2|| : 6.6515
|
||
|
||
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 | | -0.696432 |
|
||
| 3 7 | 1 1 | 24 | | 0.696432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.045861 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.197777
|
||
|
||
Printed all double excitations greater than 0.029734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9965 %
|
||
|
||
Double Excitation Contribution : 3.0035 %
|
||
|
||
||T1||/||T2|| : 5.6828
|
||
|
||
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 | | 0.644627 |
|
||
| 3 7 | 1 1 | 24 | | 0.644627 |
|
||
| 5 1 | 1 2 | 7 | | -0.253293 |
|
||
| 5 1 | 2 2 | 8 | | -0.220964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.045131 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.196974
|
||
|
||
Printed all double excitations greater than 0.034661
|
||
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= 1.266875
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.179543 32.096999
|
||
2 1.266858 34.472971
|
||
|
||
Converged root to diff. 0.000016 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -197.428938384793270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1182 %
|
||
|
||
Double Excitation Contribution : 2.8818 %
|
||
|
||
||T1||/||T2|| : 5.8052
|
||
|
||
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 | | 0.940925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.041633 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.047230 |
|
||
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.041151 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.074760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.197097
|
||
|
||
Printed all double excitations greater than 0.033952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7945 %
|
||
|
||
Double Excitation Contribution : 2.2055 %
|
||
|
||
||T1||/||T2|| : 6.6588
|
||
|
||
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 | | -0.696454 |
|
||
| 3 7 | 1 1 | 24 | | 0.696454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.045809 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.197782
|
||
|
||
Printed all double excitations greater than 0.029702
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.179543
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.179518 32.096315
|
||
|
||
Converged root to diff. 0.000025 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -197.516278861939696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1227 %
|
||
|
||
Double Excitation Contribution : 2.8773 %
|
||
|
||
||T1||/||T2|| : 5.8099
|
||
|
||
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 | | 0.940947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.041603 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.047161 |
|
||
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.041107 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.074696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.197102
|
||
|
||
Printed all double excitations greater than 0.033925
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.222554
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0731035315 29.2006324922
|
||
2 1.1663658250 31.7384285942
|
||
3 1.2229692776 33.2786868911
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.622693254150590
|
||
@@ 5 2 -197.529430960605140
|
||
@@ 5 3 -197.472827507984334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1782 % / 0.5261 %
|
||
|
||
||T1||/||T2|| : 11.8741
|
||
|
||
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 | | 0.964276 |
|
||
| 5 1 | 2 2 | 8 | | -0.231177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199295
|
||
|
||
|
||
Printed all double excitations greater than 0.016784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4725 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1555 % / 0.3720 %
|
||
|
||
||T1||/||T2|| : 13.7328
|
||
|
||
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 | | 0.686324 |
|
||
| 3 7 | 1 1 | 24 | | 0.686324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015047 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.199472
|
||
|
||
|
||
Printed all double excitations greater than 0.014525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3459 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1712 % / 0.4829 %
|
||
|
||
||T1||/||T2|| : 12.3243
|
||
|
||
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 | | 0.698281 |
|
||
| 3 7 | 1 1 | 24 | | -0.698281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016331 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.199345
|
||
|
||
|
||
Printed all double excitations greater than 0.016175
|
||
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= 1.222969
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.073104 29.200639
|
||
2 1.166366 31.738434
|
||
3 1.222969 33.278693
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -197.472827289828160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1782 % / 0.5261 %
|
||
|
||
||T1||/||T2|| : 11.8741
|
||
|
||
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 | | 0.964276 |
|
||
| 5 1 | 2 2 | 8 | | -0.231177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199295
|
||
|
||
|
||
Printed all double excitations greater than 0.016784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4725 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1555 % / 0.3720 %
|
||
|
||
||T1||/||T2|| : 13.7328
|
||
|
||
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 | | 0.686324 |
|
||
| 3 7 | 1 1 | 24 | | 0.686324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015047 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.199472
|
||
|
||
|
||
Printed all double excitations greater than 0.014525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3459 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1712 % / 0.4829 %
|
||
|
||
||T1||/||T2|| : 12.3243
|
||
|
||
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 | | 0.698281 |
|
||
| 3 7 | 1 1 | 24 | | -0.698281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016331 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.199345
|
||
|
||
|
||
Printed all double excitations greater than 0.016175
|
||
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= 1.166366
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.073097 29.200441
|
||
2 1.166356 31.738160
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -197.529440843731351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2963 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1780 % / 0.5257 %
|
||
|
||
||T1||/||T2|| : 11.8787
|
||
|
||
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 | | 0.964286 |
|
||
| 5 1 | 2 2 | 8 | | -0.231148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199295
|
||
|
||
|
||
Printed all double excitations greater than 0.016777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4730 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1553 % / 0.3717 %
|
||
|
||
||T1||/||T2|| : 13.7386
|
||
|
||
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 | | 0.686329 |
|
||
| 3 7 | 1 1 | 24 | | 0.686329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015039 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.199472
|
||
|
||
|
||
Printed all double excitations greater than 0.014519
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.073097
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.073085 29.200134
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -197.622711565623149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2972 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1778 % / 0.5250 %
|
||
|
||
||T1||/||T2|| : 11.8866
|
||
|
||
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 | | 0.964309 |
|
||
| 5 1 | 2 2 | 8 | | -0.231076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199296
|
||
|
||
|
||
Printed all double excitations greater than 0.016766
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.439196
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1715487360 31.8794627768
|
||
2 1.2722635145 34.6200513084
|
||
3 1.4398813617 39.1811649498
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.524248049602505
|
||
@@ 6 2 -197.423533271167003
|
||
@@ 6 3 -197.255915423939626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8894 %
|
||
|
||
Double Excitation Contribution : 5.1106 %
|
||
|
||
||T1||/||T2|| : 4.3090
|
||
|
||
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 | | -0.207876 |
|
||
| 5 2 | 1 1 | 5 | | 0.931382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.066129 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.068066 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.068587 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.090922 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.058842 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.046415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194822
|
||
|
||
Printed all double excitations greater than 0.045213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0019 %
|
||
|
||
Double Excitation Contribution : 2.9981 %
|
||
|
||
||T1||/||T2|| : 5.6881
|
||
|
||
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 | | 0.950828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.064467 |
|
||
| 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.035438 |
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.043436 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.046943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.196979
|
||
|
||
Printed all double excitations greater than 0.034630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7532 %
|
||
|
||
Double Excitation Contribution : 3.2468 %
|
||
|
||
||T1||/||T2|| : 5.4589
|
||
|
||
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 | | 0.964339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.059139 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.036647 |
|
||
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.038203 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.044253 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.043623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.196726
|
||
|
||
Printed all double excitations greater than 0.036038
|
||
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= 1.439881
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.171549 31.879474
|
||
2 1.272264 34.620064
|
||
3 1.439882 39.181173
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.255915124976042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8894 %
|
||
|
||
Double Excitation Contribution : 5.1106 %
|
||
|
||
||T1||/||T2|| : 4.3090
|
||
|
||
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 | | -0.207877 |
|
||
| 5 2 | 1 1 | 5 | | 0.931382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.066129 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.068066 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.068587 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.090922 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.058842 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.046415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194822
|
||
|
||
Printed all double excitations greater than 0.045213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0019 %
|
||
|
||
Double Excitation Contribution : 2.9981 %
|
||
|
||
||T1||/||T2|| : 5.6881
|
||
|
||
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 | | 0.950828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.064467 |
|
||
| 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.035438 |
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.043436 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.046943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.196979
|
||
|
||
Printed all double excitations greater than 0.034630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7532 %
|
||
|
||
Double Excitation Contribution : 3.2468 %
|
||
|
||
||T1||/||T2|| : 5.4589
|
||
|
||
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 | | 0.964339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.059139 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.036647 |
|
||
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.038203 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.044253 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.043623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.196726
|
||
|
||
Printed all double excitations greater than 0.036038
|
||
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= 1.272264
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.171484 31.877709
|
||
2 1.272188 34.617998
|
||
|
||
Converged root to diff. 0.000076 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -197.423608739400549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9131 %
|
||
|
||
Double Excitation Contribution : 5.0869 %
|
||
|
||
||T1||/||T2|| : 4.3195
|
||
|
||
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 | | -0.207982 |
|
||
| 5 2 | 1 1 | 5 | | 0.931515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.066022 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.067755 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.068446 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.090575 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.058590 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.046283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.194847
|
||
|
||
Printed all double excitations greater than 0.045108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0165 %
|
||
|
||
Double Excitation Contribution : 2.9835 %
|
||
|
||
||T1||/||T2|| : 5.7024
|
||
|
||
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 | | 0.950902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.064005 |
|
||
| 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.035404 |
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.043351 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.046877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.196994
|
||
|
||
Printed all double excitations greater than 0.034546
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.171484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.171447 31.876692
|
||
|
||
Converged root to diff. 0.000037 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -197.524349880615063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9266 %
|
||
|
||
Double Excitation Contribution : 5.0734 %
|
||
|
||
||T1||/||T2|| : 4.3256
|
||
|
||
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 | | -0.208002 |
|
||
| 5 2 | 1 1 | 5 | | 0.931601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.065955 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.067597 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.068363 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.090380 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.058457 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.046209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.194861
|
||
|
||
Printed all double excitations greater than 0.045049
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.389753
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1145132894 30.3274493237
|
||
2 1.2609575691 34.3124008852
|
||
3 1.3904578034 37.8362815172
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.581283496280662
|
||
@@ 6 2 -197.434839216535352
|
||
@@ 6 3 -197.305338982189596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8072 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2135 % / 0.9793 %
|
||
|
||
||T1||/||T2|| : 9.1013
|
||
|
||
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 | | 0.955277 |
|
||
| 5 2 | 2 1 | 6 | | -0.229331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.031262 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.034526 |
|
||
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024924 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.039184 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.029560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1922 % / 0.6811 %
|
||
|
||
||T1||/||T2|| : 10.6542
|
||
|
||
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 | | 0.980193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.028922 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.021107 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.019134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199125
|
||
|
||
|
||
Printed all double excitations greater than 0.018690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0476 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2405 % / 0.7119 %
|
||
|
||
||T1||/||T2|| : 10.1980
|
||
|
||
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 | | 0.965126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.033672 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.019814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.199045
|
||
|
||
|
||
Printed all double excitations greater than 0.019518
|
||
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= 1.390458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.114514 30.327473
|
||
2 1.260958 34.312421
|
||
3 1.390458 37.836297
|
||
|
||
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 -197.305338407807909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8072 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2135 % / 0.9793 %
|
||
|
||
||T1||/||T2|| : 9.1013
|
||
|
||
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 | | 0.955277 |
|
||
| 5 2 | 2 1 | 6 | | -0.229331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.031262 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.034526 |
|
||
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024924 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.039184 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.029560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1922 % / 0.6811 %
|
||
|
||
||T1||/||T2|| : 10.6542
|
||
|
||
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 | | 0.980193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.028921 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.021107 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.019134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199125
|
||
|
||
|
||
Printed all double excitations greater than 0.018690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0476 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2405 % / 0.7119 %
|
||
|
||
||T1||/||T2|| : 10.1980
|
||
|
||
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 | | 0.965126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.033672 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.019814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.199045
|
||
|
||
|
||
Printed all double excitations greater than 0.019518
|
||
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= 1.260958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.114457 30.325924
|
||
2 1.260898 34.310776
|
||
|
||
Converged root to diff. 0.000060 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -197.434898923667816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2129 % / 0.9757 %
|
||
|
||
||T1||/||T2|| : 9.1179
|
||
|
||
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 | | 0.955311 |
|
||
| 5 2 | 2 1 | 6 | | -0.229203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.031124 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.034462 |
|
||
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024895 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.039074 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.029470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198808
|
||
|
||
|
||
Printed all double excitations greater than 0.021804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1297 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1917 % / 0.6787 %
|
||
|
||
||T1||/||T2|| : 10.6723
|
||
|
||
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 | | 0.980201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.028755 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.021077 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.019110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199128
|
||
|
||
|
||
Printed all double excitations greater than 0.018658
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.114457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.114401 30.324404
|
||
|
||
Converged root to diff. 0.000056 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -197.581395414677161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2123 % / 0.9716 %
|
||
|
||
||T1||/||T2|| : 9.1361
|
||
|
||
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 | | 0.955368 |
|
||
| 5 2 | 2 1 | 6 | | -0.229044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.030979 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.034388 |
|
||
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024862 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.038950 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.029365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198813
|
||
|
||
|
||
Printed all double excitations greater than 0.021761
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.439196
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1715487360 31.8794627768
|
||
2 1.2722635145 34.6200513084
|
||
3 1.4398813617 39.1811649498
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.524248049602477
|
||
@@ 7 2 -197.423533271167003
|
||
@@ 7 3 -197.255915423939626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8894 %
|
||
|
||
Double Excitation Contribution : 5.1106 %
|
||
|
||
||T1||/||T2|| : 4.3090
|
||
|
||
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 | | -0.207876 |
|
||
| 5 3 | 1 1 | 6 | | 0.931382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.066129 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.068066 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.068587 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.090922 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.058842 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.046415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194822
|
||
|
||
Printed all double excitations greater than 0.045213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0019 %
|
||
|
||
Double Excitation Contribution : 2.9981 %
|
||
|
||
||T1||/||T2|| : 5.6881
|
||
|
||
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 | | 0.950828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.064467 |
|
||
| 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.035438 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.043436 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.046943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.196979
|
||
|
||
Printed all double excitations greater than 0.034630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7532 %
|
||
|
||
Double Excitation Contribution : 3.2468 %
|
||
|
||
||T1||/||T2|| : 5.4589
|
||
|
||
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 | | 0.964339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.059139 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.036647 |
|
||
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.038203 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.044253 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.043623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.196726
|
||
|
||
Printed all double excitations greater than 0.036038
|
||
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= 1.439881
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.171549 31.879474
|
||
2 1.272264 34.620064
|
||
3 1.439882 39.181173
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.255915124976042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8894 %
|
||
|
||
Double Excitation Contribution : 5.1106 %
|
||
|
||
||T1||/||T2|| : 4.3090
|
||
|
||
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 | | -0.207877 |
|
||
| 5 3 | 1 1 | 6 | | 0.931382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.066129 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.068066 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.068587 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.090922 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.058842 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.046415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194822
|
||
|
||
Printed all double excitations greater than 0.045213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0019 %
|
||
|
||
Double Excitation Contribution : 2.9981 %
|
||
|
||
||T1||/||T2|| : 5.6881
|
||
|
||
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 | | 0.950828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.064467 |
|
||
| 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.035438 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.043436 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.046943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.196979
|
||
|
||
Printed all double excitations greater than 0.034630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7532 %
|
||
|
||
Double Excitation Contribution : 3.2468 %
|
||
|
||
||T1||/||T2|| : 5.4589
|
||
|
||
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 | | 0.964339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.059139 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.036647 |
|
||
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.038203 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.044253 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.043623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.196726
|
||
|
||
Printed all double excitations greater than 0.036038
|
||
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= 1.272264
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.171484 31.877709
|
||
2 1.272188 34.617998
|
||
|
||
Converged root to diff. 0.000076 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -197.423608739400549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9131 %
|
||
|
||
Double Excitation Contribution : 5.0869 %
|
||
|
||
||T1||/||T2|| : 4.3195
|
||
|
||
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 | | -0.207982 |
|
||
| 5 3 | 1 1 | 6 | | 0.931515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.066022 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.067755 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.068446 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.090575 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.058590 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.046283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.194847
|
||
|
||
Printed all double excitations greater than 0.045108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0165 %
|
||
|
||
Double Excitation Contribution : 2.9835 %
|
||
|
||
||T1||/||T2|| : 5.7024
|
||
|
||
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 | | 0.950902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.064005 |
|
||
| 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.035404 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.043351 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.046877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.196994
|
||
|
||
Printed all double excitations greater than 0.034546
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.171484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.171447 31.876692
|
||
|
||
Converged root to diff. 0.000037 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -197.524349880615063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9266 %
|
||
|
||
Double Excitation Contribution : 5.0734 %
|
||
|
||
||T1||/||T2|| : 4.3256
|
||
|
||
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 | | -0.208002 |
|
||
| 5 3 | 1 1 | 6 | | 0.931601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.065955 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.067597 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.068363 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.090380 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.058457 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.046209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.194861
|
||
|
||
Printed all double excitations greater than 0.045049
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.389753
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1145132894 30.3274493237
|
||
2 1.2609575691 34.3124008852
|
||
3 1.3904578034 37.8362815172
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.581283496280633
|
||
@@ 7 2 -197.434839216535352
|
||
@@ 7 3 -197.305338982189596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8072 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2135 % / 0.9793 %
|
||
|
||
||T1||/||T2|| : 9.1013
|
||
|
||
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 | | 0.955277 |
|
||
| 5 3 | 2 1 | 7 | | -0.229331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.031262 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.034526 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024924 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.039184 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.029560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1922 % / 0.6811 %
|
||
|
||
||T1||/||T2|| : 10.6542
|
||
|
||
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 | | 0.980193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.028922 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.019134 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.021107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199125
|
||
|
||
|
||
Printed all double excitations greater than 0.018690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0476 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2405 % / 0.7119 %
|
||
|
||
||T1||/||T2|| : 10.1980
|
||
|
||
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 | | 0.965126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.033672 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.019814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.199045
|
||
|
||
|
||
Printed all double excitations greater than 0.019518
|
||
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= 1.390458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.114514 30.327473
|
||
2 1.260958 34.312421
|
||
3 1.390458 37.836297
|
||
|
||
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 -197.305338407807909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8072 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2135 % / 0.9793 %
|
||
|
||
||T1||/||T2|| : 9.1013
|
||
|
||
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 | | 0.955277 |
|
||
| 5 3 | 2 1 | 7 | | -0.229331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.031262 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.034526 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024924 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.039184 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.029560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1922 % / 0.6811 %
|
||
|
||
||T1||/||T2|| : 10.6542
|
||
|
||
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 | | 0.980193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.028921 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.019134 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.021107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199125
|
||
|
||
|
||
Printed all double excitations greater than 0.018690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0476 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2405 % / 0.7119 %
|
||
|
||
||T1||/||T2|| : 10.1980
|
||
|
||
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 | | 0.965126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.033672 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.019814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.199045
|
||
|
||
|
||
Printed all double excitations greater than 0.019518
|
||
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= 1.260958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.114457 30.325924
|
||
2 1.260898 34.310776
|
||
|
||
Converged root to diff. 0.000060 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -197.434898923667816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2129 % / 0.9757 %
|
||
|
||
||T1||/||T2|| : 9.1179
|
||
|
||
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 | | 0.955311 |
|
||
| 5 3 | 2 1 | 7 | | -0.229203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.031124 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.034462 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024895 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.039074 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.029470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198808
|
||
|
||
|
||
Printed all double excitations greater than 0.021804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1297 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1917 % / 0.6787 %
|
||
|
||
||T1||/||T2|| : 10.6723
|
||
|
||
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 | | 0.980201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.028755 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.019110 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.021077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199128
|
||
|
||
|
||
Printed all double excitations greater than 0.018658
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.114457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.114401 30.324404
|
||
|
||
Converged root to diff. 0.000056 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -197.581395414677161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2123 % / 0.9716 %
|
||
|
||
||T1||/||T2|| : 9.1361
|
||
|
||
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 | | 0.955368 |
|
||
| 5 3 | 2 1 | 7 | | -0.229044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.030979 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.034388 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024862 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.038950 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.029365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198813
|
||
|
||
|
||
Printed all double excitations greater than 0.021761
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.848042
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2617926682 34.3351250880
|
||
2 1.2669616785 34.4757810117
|
||
3 1.7416396957 47.3924269160
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.434004117422802
|
||
@@ 8 2 -197.428835107177889
|
||
@@ 8 3 -196.954157089894494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8590 %
|
||
|
||
Double Excitation Contribution : 2.1410 %
|
||
|
||
||T1||/||T2|| : 6.7608
|
||
|
||
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 | | 0.695968 |
|
||
| 3 6 | 1 1 | 8 | | -0.695968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.017815 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.017815 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.011339 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.011339 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007157 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | -0.010864 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.010864 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.008015 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008015 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | -0.007157 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.019535 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.026515 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026515 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.018025 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.018025 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.018498 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.018498 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.019535 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016943 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013065 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | -0.005899 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007199 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013065 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016943 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | -0.007199 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.005899 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | 0.013642 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013642 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006533 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006533 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | 0.007076 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | 0.024598 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.022393 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.009294 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | -0.007076 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | 0.022393 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.024598 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | -0.008123 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.008095 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | 0.008123 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.013983 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.013983 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.008095 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | -0.012753 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | -0.010691 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.012753 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010691 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.009294 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.007768 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007768 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | 0.008139 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.020302 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.010066 |
|
||
| 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.006565 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.010531 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011693 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009963 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006105 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009963 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.011973 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011655 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011973 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | -0.007360 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | 0.006763 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | 0.007761 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | 0.007958 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | 0.006342 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | -0.007958 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | -0.006342 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | 0.007467 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | 0.007939 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008824 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | 0.007939 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | 0.009146 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.010802 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | -0.010712 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | 0.009146 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | 0.007006 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | -0.006543 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.007006 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006543 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.008139 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.020302 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | 0.010531 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | 0.010066 |
|
||
| 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | 0.006565 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | -0.011693 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006105 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | 0.009963 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | -0.009963 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | 0.011655 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | 0.011973 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | -0.011973 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007360 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | 0.007958 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.006342 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.006763 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007761 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007958 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006342 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.007467 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008824 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007939 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007939 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | 0.007006 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.010802 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.010712 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | 0.007006 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | -0.006543 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | 0.009146 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009146 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | -0.006543 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.021316 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | 0.015467 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015427 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | 0.007076 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | 0.017673 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | 0.006513 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | 0.006958 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | -0.005891 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | 0.010615 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | 0.008123 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007076 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006958 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.005891 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.010615 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.008123 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.015427 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017673 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.015467 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.021316 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.006513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.197847
|
||
|
||
Printed all double excitations greater than 0.005853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7671 %
|
||
|
||
Double Excitation Contribution : 2.2329 %
|
||
|
||
||T1||/||T2|| : 6.6170
|
||
|
||
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 | | 0.696328 |
|
||
| 3 6 | 1 1 | 8 | | 0.696328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.017645 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.017645 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | 0.011692 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.011692 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007230 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.010710 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.010710 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | -0.008291 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008291 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007230 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.020020 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.026768 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026768 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.018647 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.018647 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.018730 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.018730 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.020020 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | -0.017641 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013456 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007503 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | -0.013456 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.017641 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007503 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014241 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014241 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | 0.006734 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006734 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.029742 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.023366 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010309 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.023366 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.029742 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | 0.009083 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.007851 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.007851 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.009083 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.012870 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.010250 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.012870 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010250 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | -0.010309 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | -0.007958 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007958 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.008305 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.012920 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.007607 |
|
||
| 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.006479 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.007756 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.007006 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011524 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009837 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009793 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008508 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011080 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011833 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007207 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.007099 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007651 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007921 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006266 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007765 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | -0.007773 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007633 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.009097 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.019102 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | -0.010280 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.018474 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.009190 |
|
||
| 1 5 6 7 | 1 4 1 1 | 14 17 | 593 | -0.006083 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006745 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006437 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.008305 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.012920 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.007756 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.007607 |
|
||
| 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | -0.006479 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.007006 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011524 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009793 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009837 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011080 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011833 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008508 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007207 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.007099 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007651 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007921 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006266 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.007773 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007633 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007765 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006745 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.019102 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.018474 |
|
||
| 3 5 5 6 | 2 6 1 1 | 13 18 | 972 | -0.006083 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.010280 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.009190 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006437 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009097 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.022066 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021507 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.013351 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.007032 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017574 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.006233 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007101 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.010792 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.008047 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007032 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007101 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.010792 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.008047 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.013351 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017574 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021507 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.022066 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.006233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.197754
|
||
|
||
Printed all double excitations greater than 0.005977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.3924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9165 %
|
||
|
||
Double Excitation Contribution : 99.0835 %
|
||
|
||
||T1||/||T2|| : 0.0962
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.020082 |
|
||
| 3 6 | 1 1 | 8 | | -0.020082 |
|
||
| 6 3 | 1 1 | 5 | | 0.063830 |
|
||
| 7 2 | 1 1 | 3 | | -0.063830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.654528 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.654528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9305
|
||
|
||
Printed all single excitations greater than 0.019147
|
||
|
||
Printed all double excitations greater than 0.199081
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.741640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.261769 34.334469
|
||
2 1.266939 34.475158
|
||
3 1.743655 47.447261
|
||
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= 1.743655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.261769 34.334495
|
||
2 1.266940 34.475182
|
||
3 1.743618 47.446246
|
||
|
||
Converged root to diff. 0.000037 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -196.952179279011460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8639 %
|
||
|
||
Double Excitation Contribution : 2.1361 %
|
||
|
||
||T1||/||T2|| : 6.7686
|
||
|
||
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 | | 0.695992 |
|
||
| 3 6 | 1 1 | 8 | | -0.695992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.017802 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.017802 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.011324 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.011324 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007159 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | -0.010863 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.010863 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.008013 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008013 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | -0.007159 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.019489 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.026493 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026493 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.018002 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.018002 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.018463 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.018463 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.019489 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016935 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013057 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | -0.005884 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007187 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013057 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016935 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | -0.007187 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.005884 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | 0.013632 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013632 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006521 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006521 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | 0.007074 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | 0.024565 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.022364 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.009290 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | -0.007074 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | 0.022364 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.024565 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | -0.008120 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.008060 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | 0.008120 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.013943 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.013943 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.008060 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | -0.012749 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | -0.010687 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.012749 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010687 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.009290 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.007764 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007764 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | 0.008134 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.020212 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.010039 |
|
||
| 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.006560 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.010499 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011690 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009962 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006099 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009962 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.011971 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011634 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011971 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | -0.007358 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | 0.006759 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | 0.007759 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | 0.007956 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | 0.006340 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | -0.007956 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | -0.006340 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | 0.007454 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | 0.007938 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008812 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | 0.007938 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | 0.009145 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.010772 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | -0.010664 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | 0.009145 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | 0.007001 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | -0.006542 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.007001 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006542 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.008134 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.020212 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | 0.010499 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | 0.010039 |
|
||
| 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | 0.006560 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | -0.011690 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006099 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | 0.009962 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | -0.009962 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | 0.011634 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | 0.011971 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | -0.011971 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007358 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | 0.007956 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.006340 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.006759 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007759 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007956 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006340 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.007454 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008812 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007938 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007938 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | 0.007001 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.010772 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.010664 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | 0.007001 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | -0.006542 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | 0.009145 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009145 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | -0.006542 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.021296 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | 0.015447 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015413 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | 0.007074 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | 0.017648 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | 0.006515 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | 0.006948 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | -0.005890 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | 0.010605 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | 0.008120 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007074 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006948 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.005890 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.010605 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.008120 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.015413 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017648 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.015447 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.021296 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.006515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.197852
|
||
|
||
Printed all double excitations greater than 0.005846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7726 %
|
||
|
||
Double Excitation Contribution : 2.2274 %
|
||
|
||
||T1||/||T2|| : 6.6253
|
||
|
||
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 | | 0.696353 |
|
||
| 3 6 | 1 1 | 8 | | 0.696353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.017634 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.017634 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | 0.011677 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.011677 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007232 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.010710 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.010710 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | -0.008290 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008290 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007232 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.019966 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.026744 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026744 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.018623 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.018623 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.018690 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.018690 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.019966 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | -0.017633 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013449 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007489 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | -0.013449 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.017633 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007489 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014231 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014231 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | 0.006723 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006723 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.029704 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.023334 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010306 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.023334 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.029704 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | 0.009039 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.007811 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.007811 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.009039 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.012867 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.010248 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.012867 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010248 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | -0.010306 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | -0.007955 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007955 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.008301 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.012845 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.007580 |
|
||
| 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.006473 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.007727 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.007005 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011522 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009836 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009791 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008507 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011052 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011831 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007204 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.007094 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007648 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007919 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006263 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007764 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | -0.007758 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007631 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.009095 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.019031 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | -0.010263 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.018411 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.009179 |
|
||
| 1 5 6 7 | 1 4 1 1 | 14 17 | 593 | -0.006081 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006742 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006435 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.008301 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.012845 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.007727 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.007580 |
|
||
| 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | -0.006473 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.007005 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011522 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009791 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009836 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011052 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011831 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008507 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007204 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.007094 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007648 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007919 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006263 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.007758 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007631 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007764 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006742 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.019031 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.018411 |
|
||
| 3 5 5 6 | 2 6 1 1 | 13 18 | 972 | -0.006081 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.010263 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.009179 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006435 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009095 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.022043 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021481 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.013342 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.007030 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017550 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.006233 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007091 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.010783 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.008045 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007030 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007091 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.010783 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.008045 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.013342 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017550 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021481 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.022043 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.006233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.197760
|
||
|
||
Printed all double excitations greater than 0.005970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.4462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9325 %
|
||
|
||
Double Excitation Contribution : 99.0675 %
|
||
|
||
||T1||/||T2|| : 0.0970
|
||
|
||
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 | | 0.019965 |
|
||
| 3 6 | 1 1 | 8 | | -0.019965 |
|
||
| 6 3 | 1 1 | 5 | | 0.064487 |
|
||
| 7 2 | 1 1 | 3 | | -0.064487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.654230 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.654230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9301
|
||
|
||
Printed all single excitations greater than 0.019313
|
||
|
||
Printed all double excitations greater than 0.199065
|
||
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= 1.266940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.261690 34.332324
|
||
2 1.266858 34.472962
|
||
|
||
Converged root to diff. 0.000082 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -197.428938704896012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8832 %
|
||
|
||
Double Excitation Contribution : 2.1168 %
|
||
|
||
||T1||/||T2|| : 6.8000
|
||
|
||
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 | | 0.696086 |
|
||
| 3 6 | 1 1 | 8 | | -0.696086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.017753 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.017753 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.011267 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.011267 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007159 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | -0.010853 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.010853 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.008006 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008006 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | -0.007159 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.019311 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.026405 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026405 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017920 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.017920 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.018322 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.018322 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.019311 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016899 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013027 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | -0.005824 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007135 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013027 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016899 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | -0.007135 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.005824 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | 0.013594 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013594 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006482 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006482 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | 0.007066 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | 0.024437 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.022257 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.009272 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | -0.007066 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | 0.022257 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.024437 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | -0.008111 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.007923 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | 0.008111 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.013790 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.013790 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.007923 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | -0.012728 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | -0.010665 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.012728 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010665 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.009272 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.007750 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007750 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | 0.008111 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.019871 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.009925 |
|
||
| 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.006529 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.010385 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011678 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009953 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006078 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009953 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.011961 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011550 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011961 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | -0.007348 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | 0.006740 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | 0.007751 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | 0.007948 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | 0.006333 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | -0.007948 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | -0.006333 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | 0.007405 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | 0.007935 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008762 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | 0.007935 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | 0.009140 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.010541 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | -0.010464 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | 0.009140 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | 0.006982 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | -0.006536 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006982 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006536 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.008111 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.019871 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | 0.010385 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | 0.009925 |
|
||
| 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | 0.006529 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | -0.011678 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006078 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | 0.009953 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | -0.009953 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | 0.011550 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | 0.011961 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | -0.011961 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007348 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | 0.007948 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.006333 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.006740 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007751 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007948 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006333 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.007405 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008762 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007935 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007935 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | 0.006982 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.010541 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.010464 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | 0.006982 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | -0.006536 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | 0.009140 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009140 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | -0.006536 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.021220 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | 0.015372 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015353 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | 0.007066 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | 0.017552 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | 0.006539 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | 0.006905 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | -0.005890 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | 0.010569 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | 0.008111 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007066 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006905 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.005890 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.010569 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.008111 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.015353 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017552 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.015372 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.021220 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.006539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.197872
|
||
|
||
Printed all double excitations greater than 0.005820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7945 %
|
||
|
||
Double Excitation Contribution : 2.2055 %
|
||
|
||
||T1||/||T2|| : 6.6590
|
||
|
||
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 | | 0.696454 |
|
||
| 3 6 | 1 1 | 8 | | 0.696454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.017592 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.017592 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | 0.011618 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.011618 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007232 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.010703 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.010703 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | -0.008283 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008283 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007232 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.019781 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.026655 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026655 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.018542 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.018542 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.018542 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.018542 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.019781 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | -0.017600 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013422 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007433 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | -0.013422 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.017600 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007433 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014195 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014195 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | 0.006682 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006682 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.029562 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.023212 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010288 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.023212 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.029562 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | 0.008888 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.007671 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.007671 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.008888 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.012846 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.010231 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.012846 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010231 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | -0.010288 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | -0.007944 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007944 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.008279 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.012499 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.007459 |
|
||
| 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.006432 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.007597 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.007003 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011509 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009827 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009781 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008503 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.010968 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011820 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007194 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.007071 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007635 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007910 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006257 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007756 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | -0.007704 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007623 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.009083 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.018716 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | -0.010189 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.018092 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.009110 |
|
||
| 1 5 6 7 | 1 4 1 1 | 14 17 | 593 | -0.006069 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006726 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006430 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.008279 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.012499 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.007597 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.007459 |
|
||
| 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | -0.006432 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.007003 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011509 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009781 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009827 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.010968 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011820 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008503 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007194 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.007071 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007635 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007910 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006257 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.007704 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007623 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007756 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006726 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.018716 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.018092 |
|
||
| 3 5 5 6 | 2 6 1 1 | 13 18 | 972 | -0.006069 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.010189 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.009110 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006430 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009083 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.021965 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021390 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.013303 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.007023 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017461 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.006260 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007048 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.005949 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.010748 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.008036 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007023 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007048 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.005949 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.010748 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.008036 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.013303 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017461 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021390 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.021965 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.006260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.197782
|
||
|
||
Printed all double excitations greater than 0.005940
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.261690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.261688 34.332271
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -197.434108991444475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8832 %
|
||
|
||
Double Excitation Contribution : 2.1168 %
|
||
|
||
||T1||/||T2|| : 6.8000
|
||
|
||
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 | | 0.696086 |
|
||
| 3 6 | 1 1 | 8 | | -0.696086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.017753 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.017753 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.011267 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.011267 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007159 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | -0.010853 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.010853 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.008006 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008006 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | -0.007159 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.019311 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.026405 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026405 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017920 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.017920 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.018322 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.018322 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.019311 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016899 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013027 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | -0.005824 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007135 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013027 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016899 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | -0.007135 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.005824 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | 0.013594 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013594 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006482 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006482 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | 0.007066 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | 0.024437 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.022257 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.009272 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | -0.007066 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | 0.022257 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.024437 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | -0.008111 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.007923 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | 0.008111 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.013790 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.013790 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.007923 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | -0.012728 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | -0.010665 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.012728 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010665 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.009272 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.007750 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007750 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | 0.008111 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.019871 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.009925 |
|
||
| 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.006529 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.010385 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011678 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009953 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006078 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009953 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.011961 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011550 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011961 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | -0.007348 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | 0.006740 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | 0.007751 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | 0.007948 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | 0.006333 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | -0.007948 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | -0.006333 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | 0.007405 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | 0.007935 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008762 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | 0.007935 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | 0.009140 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.010541 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | -0.010464 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | 0.009140 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | 0.006982 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | -0.006536 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006982 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006536 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.008111 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.019871 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | 0.010385 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | 0.009925 |
|
||
| 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | 0.006529 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | -0.011678 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006078 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | 0.009953 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | -0.009953 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | 0.011550 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | 0.011961 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | -0.011961 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007348 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | 0.007948 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.006333 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.006740 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007751 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007948 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006333 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.007405 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008762 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007935 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007935 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | 0.006982 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.010541 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.010464 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | 0.006982 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | -0.006536 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | 0.009140 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009140 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | -0.006536 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.021220 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | 0.015372 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015353 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | 0.007066 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | 0.017552 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | 0.006539 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | 0.006905 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | -0.005890 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | 0.010569 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | 0.008111 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007066 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006905 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.005890 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.010569 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.008111 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.015353 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017552 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.015372 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.021220 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.006539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.197872
|
||
|
||
Printed all double excitations greater than 0.005820
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.853178
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2230694784 33.2814134913
|
||
2 1.2618815804 34.3375445124
|
||
3 1.7486532892 47.5832765032
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.472727307266865
|
||
@@ 8 2 -197.433915205208820
|
||
@@ 8 3 -196.947143496402418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3377 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1735 % / 0.4888 %
|
||
|
||
||T1||/||T2|| : 12.2467
|
||
|
||
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 | | 0.698212 |
|
||
| 3 6 | 1 1 | 8 | | 0.698212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.008689 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008689 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.004375 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005198 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004375 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005198 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003554 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005285 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005285 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003768 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003768 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003554 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007614 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.009092 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.013099 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013099 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007857 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008133 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007857 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008133 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.009028 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.009028 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.007614 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.009092 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008224 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006063 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003655 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003674 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.003919 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006063 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008224 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003674 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006814 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006814 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003511 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003511 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.011732 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007657 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003583 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004426 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.007657 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003756 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011732 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008242 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.005523 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.005523 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010685 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008242 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006306 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004707 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005183 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004932 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006306 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004707 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005183 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004426 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003369 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003369 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.004722 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.004268 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.010206 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.008902 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.004466 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003424 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011492 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004688 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005686 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004986 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005803 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004701 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005931 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009335 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004088 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004131 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003619 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003901 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003980 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003624 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003735 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004326 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004046 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.005145 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.005082 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005392 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004593 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003432 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003280 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004722 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004268 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.010206 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003424 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011492 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.008902 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.004688 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | -0.004466 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005686 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005803 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004701 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004986 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.009335 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004088 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004131 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005931 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003619 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003980 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003901 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003624 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004326 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004046 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003735 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.005145 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.005082 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003432 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004593 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003280 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003919 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003655 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011952 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.003756 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008033 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004932 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010685 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007237 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003540 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004931 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.003583 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003634 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.005553 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.004049 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003540 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003634 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005553 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004049 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.007237 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004931 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008033 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199337
|
||
|
||
|
||
Printed all double excitations greater than 0.003255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2203 % / 0.5735 %
|
||
|
||
||T1||/||T2|| : 11.1789
|
||
|
||
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 | | 0.700602 |
|
||
| 3 6 | 1 1 | 8 | | -0.700602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.008797 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008797 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.004806 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.005682 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004806 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005682 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003650 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005334 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005334 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004095 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.004095 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003650 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007973 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.009793 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013491 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013491 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.008498 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008903 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008498 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008903 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.009424 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.009424 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.007973 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.009793 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008691 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006365 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003607 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003950 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004169 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006365 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008691 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.003950 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007217 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007217 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003846 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003846 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003580 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.014559 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008252 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.004375 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.005111 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003580 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.008252 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.004678 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.014559 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004088 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.009185 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004088 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011830 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.009185 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.006481 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005135 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005077 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005109 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006481 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005135 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005077 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005111 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003643 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003643 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.004633 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.004315 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.010587 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.007412 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.004161 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011749 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004142 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003602 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005908 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004952 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005957 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004952 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004333 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.010273 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004307 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004333 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003671 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003979 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003884 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004193 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003884 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.010450 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.009960 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | 0.005318 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.005105 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.011775 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.010086 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.005809 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.004875 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004633 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004315 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.010587 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011749 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.007412 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | 0.004142 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | 0.004161 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003602 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005908 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005957 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004952 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004952 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.010273 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.004307 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004333 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004333 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003671 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003979 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004193 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003884 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003884 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.009960 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.010086 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.005105 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.004875 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.004169 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003607 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012557 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.004677 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.011074 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005109 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011830 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.006244 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003580 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004767 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004375 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003679 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.005653 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004088 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003580 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003679 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005653 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004088 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.006244 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004767 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.011074 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.012557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.199205
|
||
|
||
|
||
Printed all double excitations greater than 0.003564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.5833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.7304 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3381 % / 94.9315 %
|
||
|
||
||T1||/||T2|| : 0.2228
|
||
|
||
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 | | 0.150097 |
|
||
| 7 2 | 1 1 | 3 | | 0.150097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.640466 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.640466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9303
|
||
|
||
|
||
Printed all single excitations greater than 0.043499
|
||
|
||
|
||
Printed all double excitations greater than 0.195212
|
||
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= 1.748653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.223050 33.280893
|
||
2 1.261861 34.336990
|
||
3 1.750610 47.636508
|
||
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= 1.750610
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.223052 33.280928
|
||
2 1.261863 34.337034
|
||
3 1.750575 47.635575
|
||
|
||
Converged root to diff. 0.000034 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -196.945221554489734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1731 % / 0.4878 %
|
||
|
||
||T1||/||T2|| : 12.2601
|
||
|
||
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 | | 0.698224 |
|
||
| 3 6 | 1 1 | 8 | | 0.698224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.008682 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008682 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.004368 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005189 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004368 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005189 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003554 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005283 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005283 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003766 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003766 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003554 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007597 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.009075 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.013087 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013087 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007846 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008121 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007846 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008121 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.009013 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.009013 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.007597 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.009075 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008219 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006058 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003650 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003668 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.003909 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006058 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008219 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003668 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006808 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006808 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003505 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003505 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.011717 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007646 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003580 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004422 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.007646 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003751 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011717 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008224 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.005508 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.005508 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010666 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008224 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006302 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004703 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005179 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004930 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006302 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004703 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005179 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004422 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003365 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003365 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.004717 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.004265 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.010190 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.008868 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.004457 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003423 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011480 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004678 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005683 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004985 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005796 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004699 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005930 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009322 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004081 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004130 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003618 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003898 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003979 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003619 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003734 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004322 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004044 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.005139 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.005071 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005390 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004592 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003431 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003279 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004717 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004265 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.010190 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003423 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011480 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.008868 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.004678 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | -0.004457 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005683 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005796 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004699 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004985 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.009322 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004081 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004130 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005930 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003618 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003979 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003898 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003619 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004322 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004044 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003734 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.005139 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.005071 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003431 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004592 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003279 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003909 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003650 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011943 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.003751 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008024 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004930 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010666 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007232 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003539 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004923 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.003580 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003629 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.005549 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.004048 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003539 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003629 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005549 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004048 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.007232 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004923 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008024 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199338
|
||
|
||
|
||
Printed all double excitations greater than 0.003252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2085 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2196 % / 0.5720 %
|
||
|
||
||T1||/||T2|| : 11.1954
|
||
|
||
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 | | 0.700616 |
|
||
| 3 6 | 1 1 | 8 | | -0.700616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.008790 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008790 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.004800 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.005675 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004800 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005675 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003651 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005333 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005333 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004094 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.004094 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003651 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007949 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.009768 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013479 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013479 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.008488 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008891 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008488 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008891 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.009405 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.009405 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.007949 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.009768 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008686 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006361 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003601 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003944 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004157 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006361 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008686 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.003944 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007211 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007211 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003841 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003841 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003578 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.014539 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008236 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.004374 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.005109 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003578 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.008236 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.004670 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.014539 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004086 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.009158 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004086 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011803 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.009158 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.006479 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005134 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005076 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005109 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006479 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005134 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005076 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005109 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003642 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003642 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.004629 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.004311 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.010565 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.007383 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.004149 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011735 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004130 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003602 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005907 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004951 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005951 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004951 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004333 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.010252 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004299 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004333 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003669 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003978 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003883 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004184 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003883 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.010407 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.009910 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | 0.005310 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.005093 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.011719 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.010048 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.005798 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.004870 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004629 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004311 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.010565 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011735 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.007383 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | 0.004130 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | 0.004149 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003602 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005907 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005951 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004951 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004951 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.010252 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.004299 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004333 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004333 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003669 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003978 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004184 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003883 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003883 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.009910 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.010048 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.005093 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.004870 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.004157 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003601 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012542 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.004670 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.011060 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005109 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011803 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.006240 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003578 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004757 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004374 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003674 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.005648 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004086 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003578 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003674 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005648 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004086 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.006240 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004757 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.011060 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.012542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.199207
|
||
|
||
|
||
Printed all double excitations greater than 0.003559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.6356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3377 % / 94.8285 %
|
||
|
||
||T1||/||T2|| : 0.2254
|
||
|
||
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 | | 0.151854 |
|
||
| 7 2 | 1 1 | 3 | | 0.151854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.639885 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.639885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9301
|
||
|
||
|
||
Printed all single excitations greater than 0.043972
|
||
|
||
|
||
Printed all double excitations greater than 0.195106
|
||
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= 1.261863
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.222971 33.278728
|
||
2 1.261784 34.334881
|
||
|
||
Converged root to diff. 0.000079 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -197.434013096010489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3453 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1713 % / 0.4834 %
|
||
|
||
||T1||/||T2|| : 12.3182
|
||
|
||
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 | | 0.698280 |
|
||
| 3 6 | 1 1 | 8 | | 0.698280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.008663 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008663 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.004354 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005164 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004354 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005164 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003555 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005279 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005279 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003764 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003764 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003555 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007502 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.008984 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.013045 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013045 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007810 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008086 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007810 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008086 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.008938 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.008938 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.007502 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.008984 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008201 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006043 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003634 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003646 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.003877 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006043 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008201 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003646 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006792 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006792 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003488 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003488 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.011656 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007600 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003574 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004416 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.007600 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003728 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011656 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008137 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.005443 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.005443 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010571 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008137 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006295 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004696 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005171 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004928 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006295 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004696 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005171 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004416 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003362 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003362 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.004706 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.004252 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.010101 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.008756 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.004414 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003423 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011434 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004636 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005677 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004981 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005778 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004695 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005926 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009241 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004051 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004127 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003613 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003892 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003975 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003597 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003730 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004295 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004040 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.005046 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004981 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005385 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004586 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003421 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003275 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004706 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004252 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.010101 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003423 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011434 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.008756 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.004636 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | -0.004414 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005677 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005778 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004695 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004981 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.009241 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004051 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004127 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005926 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003613 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003975 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003892 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003597 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004295 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004040 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003730 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.005046 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004981 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003421 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004586 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003275 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003877 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003634 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011889 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.003728 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007982 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004928 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010571 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007203 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003535 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004886 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.003574 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003610 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.005533 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.004044 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003535 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003610 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005533 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004044 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.007203 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004886 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.007982 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199344
|
||
|
||
|
||
Printed all double excitations greater than 0.003237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2180 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2166 % / 0.5654 %
|
||
|
||
||T1||/||T2|| : 11.2639
|
||
|
||
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 | | 0.700677 |
|
||
| 3 6 | 1 1 | 8 | | -0.700677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.008769 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008769 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.004781 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.005644 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004781 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005644 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003651 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005329 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005329 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004090 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.004090 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003651 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007854 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.009674 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013431 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013431 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.008448 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008851 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008448 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008851 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.009327 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.009327 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.007854 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.009674 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008666 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006344 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003585 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003920 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004119 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006344 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008666 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.003920 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007193 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007193 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003822 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003822 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003574 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.014467 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008179 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.004363 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.005098 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003574 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.008179 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.004641 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.014467 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004082 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.009064 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004082 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011703 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.009064 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.006468 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005123 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005067 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005105 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006468 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005123 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005067 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005098 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003636 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003636 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.004619 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.004297 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.010474 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.007163 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.004077 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011686 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004053 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003601 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005900 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004947 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005930 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004947 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004330 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.010171 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004268 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004330 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003663 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003974 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003882 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004151 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003882 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.010213 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.009728 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | 0.005266 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.005056 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.011513 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.009858 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.005753 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.004833 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004619 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004297 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.010474 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011686 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.007163 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | 0.004053 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | 0.004077 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003601 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005900 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005930 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004947 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004947 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.010171 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.004268 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004330 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004330 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003663 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003974 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004151 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003882 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003882 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.009728 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.009858 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.005056 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.004833 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.004119 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003585 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012488 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.004641 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.011007 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005105 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011703 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.006220 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003574 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004719 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004363 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003654 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.005630 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004082 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003574 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003654 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005630 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004082 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.006220 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004719 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.011007 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.012488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199216
|
||
|
||
|
||
Printed all double excitations greater than 0.003537
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.222971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.222968 33.278658
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -197.472828582026267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3457 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1712 % / 0.4831 %
|
||
|
||
||T1||/||T2|| : 12.3224
|
||
|
||
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 | | 0.698283 |
|
||
| 3 6 | 1 1 | 8 | | 0.698283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.008659 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008659 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.004351 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005160 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004351 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005160 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003555 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005278 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005278 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003763 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003763 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003555 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007499 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.008981 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.013041 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013041 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007805 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008081 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007805 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008081 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.008935 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.008935 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.007499 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.008981 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008199 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006041 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003631 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003644 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.003872 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006041 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008199 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003644 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006789 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006789 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003484 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003484 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.011651 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007596 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003572 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004414 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.007596 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003727 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011651 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008132 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.005439 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.005439 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010566 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008132 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006293 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004695 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005170 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004927 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006293 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004695 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005170 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004414 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003361 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003361 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.004704 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.004251 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.010097 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.008746 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.004411 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003423 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011430 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004633 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005677 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004980 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005775 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004694 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005926 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009240 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004049 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004127 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003613 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003891 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003975 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003596 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003729 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004294 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004039 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.005043 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004978 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005384 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004586 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003421 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003275 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004704 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004251 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.010097 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003423 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011430 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.008746 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.004633 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | -0.004411 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005677 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005775 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004694 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004980 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.009240 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004049 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004127 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005926 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003613 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003975 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003891 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003596 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004294 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004039 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003729 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.005043 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004978 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003421 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004586 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003275 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003872 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003631 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011888 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.003727 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007979 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004927 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010566 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007203 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003534 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004883 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.003572 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003608 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.005531 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.004043 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003534 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003608 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005531 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004043 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.007203 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004883 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.007979 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199345
|
||
|
||
|
||
Printed all double excitations greater than 0.003235
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.3338660161
|
||
Total MP2 energy: -198.6828025867
|
||
Total CC2 energy: -198.6838037692
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.4559996 | 39.61976 | 319554.972 | 98.49 |
|
||
| ^1Ag | 2 | 1.4766560 | 40.18185 | 324088.536 | 96.72 |
|
||
| ^1Ag | 3 | 1.5908476 | 43.28917 | 349150.688 | 97.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.3132162 | 35.73443 | 288217.628 | 99.64 |
|
||
| ^3Ag | 2 | 1.4013831 | 38.13357 | 307568.032 | 99.54 |
|
||
| ^3Ag | 3 | 1.4375558 | 39.11788 | 315507.032 | 99.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6950432 | 18.91309 | 152544.353 | 98.12 |
|
||
| ^1B3u | 2 | 1.2729230 | 34.63800 | 279374.310 | 97.35 |
|
||
| ^1B3u | 3 | 1.7357894 | 47.23323 | 380961.740 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.6273664 | 17.07151 | 137691.002 | 99.38 |
|
||
| ^3B3u | 2 | 1.2388833 | 33.71173 | 271903.453 | 99.13 |
|
||
| ^3B3u | 3 | 1.7049071 | 46.39288 | 374183.857 | 99.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6950432 | 18.91309 | 152544.353 | 98.12 |
|
||
| ^1B2u | 2 | 1.2729230 | 34.63800 | 279374.310 | 97.35 |
|
||
| ^1B2u | 3 | 1.7357894 | 47.23323 | 380961.740 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.6273664 | 17.07151 | 137691.002 | 99.38 |
|
||
| ^3B2u | 2 | 1.2388833 | 33.71173 | 271903.453 | 99.13 |
|
||
| ^3B2u | 3 | 1.7049071 | 46.39288 | 374183.857 | 99.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.4445043 | 39.30696 | 317032.043 | 98.46 |
|
||
| ^1B1g | 2 | 1.4559995 | 39.61976 | 319554.943 | 98.29 |
|
||
| ^1B1g | 3 | 1.7693985 | 48.14778 | 388338.085 | 96.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.4013838 | 38.13359 | 307568.184 | 99.54 |
|
||
| ^3B1g | 2 | 1.4453904 | 39.33107 | 317226.512 | 99.42 |
|
||
| ^3B1g | 3 | 1.7450126 | 47.48421 | 382985.992 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 1.1783795 | 32.06534 | 258624.406 | 97.86 |
|
||
| ^1B1u | 2 | 1.2677527 | 34.49730 | 278239.547 | 98.34 |
|
||
| ^1B1u | 3 | 1.3794305 | 37.53621 | 302750.006 | 97.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 1.0744447 | 29.23713 | 235813.350 | 99.42 |
|
||
| ^3B1u | 2 | 1.1684820 | 31.79601 | 256452.146 | 99.55 |
|
||
| ^3B1u | 3 | 1.2243277 | 33.31565 | 268708.878 | 99.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 1.1777341 | 32.04777 | 258482.751 | 97.15 |
|
||
| ^1B2g | 2 | 1.2754291 | 34.70619 | 279924.320 | 98.16 |
|
||
| ^1B2g | 3 | 1.4432574 | 39.27303 | 316758.392 | 97.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 1.1172620 | 30.40224 | 245210.655 | 99.17 |
|
||
| ^3B2g | 2 | 1.2644049 | 34.40621 | 277504.791 | 99.40 |
|
||
| ^3B2g | 3 | 1.3931482 | 37.90949 | 305760.675 | 99.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 1.1777341 | 32.04777 | 258482.751 | 97.15 |
|
||
| ^1B3g | 2 | 1.2754291 | 34.70619 | 279924.320 | 98.16 |
|
||
| ^1B3g | 3 | 1.4432574 | 39.27303 | 316758.392 | 97.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 1.1172620 | 30.40224 | 245210.655 | 99.17 |
|
||
| ^3B3g | 2 | 1.2644049 | 34.40621 | 277504.791 | 99.40 |
|
||
| ^3B3g | 3 | 1.3931482 | 37.90949 | 305760.675 | 99.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.2630116 | 34.36829 | 277199.006 | 98.40 |
|
||
| ^1Au | 2 | 1.2677526 | 34.49730 | 278239.532 | 98.34 |
|
||
| ^1Au | 3 | 1.9547694 | 53.19198 | 429022.293 | 96.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.2243279 | 33.31566 | 268708.915 | 99.45 |
|
||
| ^3Au | 2 | 1.2640865 | 34.39754 | 277434.917 | 99.38 |
|
||
| ^3Au | 3 | 1.9307849 | 52.53933 | 423758.310 | 98.79 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.2278041731
|
||
2 ^1Ag -197.2071477352
|
||
3 ^1Ag -197.0929561680
|
||
1 ^3Ag -197.3705876160
|
||
2 ^3Ag -197.2824206903
|
||
3 ^3Ag -197.2462479436
|
||
1 ^1B3u -197.9887605505
|
||
2 ^1B3u -197.4108807384
|
||
3 ^1B3u -196.9480143467
|
||
1 ^3B3u -198.0564373992
|
||
2 ^3B3u -197.4449204709
|
||
3 ^3B3u -196.9788966535
|
||
1 ^1B2u -197.9887605505
|
||
2 ^1B2u -197.4108807384
|
||
3 ^1B2u -196.9480143467
|
||
1 ^3B2u -198.0564373992
|
||
2 ^3B2u -197.4449204709
|
||
3 ^3B2u -196.9788966535
|
||
1 ^1B1g -197.2392994825
|
||
2 ^1B1g -197.2278043055
|
||
3 ^1B1g -196.9144052443
|
||
1 ^3B1g -197.2824199959
|
||
2 ^3B1g -197.2384134138
|
||
3 ^3B1g -196.9387911778
|
||
1 ^1B1u -197.5054242606
|
||
2 ^1B1u -197.4160511029
|
||
3 ^1B1u -197.3043732298
|
||
1 ^3B1u -197.6093590773
|
||
2 ^3B1u -197.5153218041
|
||
3 ^3B1u -197.4594760259
|
||
1 ^1B2g -197.5060696895
|
||
2 ^1B2g -197.4083747099
|
||
3 ^1B2g -197.2405463287
|
||
1 ^3B2g -197.5665418062
|
||
2 ^3B2g -197.4193988966
|
||
3 ^3B2g -197.2906556160
|
||
1 ^1B3g -197.5060696895
|
||
2 ^1B3g -197.4083747099
|
||
3 ^1B3g -197.2405463287
|
||
1 ^3B3g -197.5665418062
|
||
2 ^3B3g -197.4193988966
|
||
3 ^3B3g -197.2906556160
|
||
1 ^1Au -197.4207921537
|
||
2 ^1Au -197.4160511693
|
||
3 ^1Au -196.7290343533
|
||
1 ^3Au -197.4594758569
|
||
2 ^3Au -197.4197172669
|
||
3 ^3Au -196.7530188255
|
||
|
||
|
||
Total SCF energy: -198.3338660161
|
||
Total RSTAR energy: -198.6838037692
|
||
Total CCSD energy: -198.6919284222
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.4333769 | 39.00417 | 314589.864 | 82.44 |
|
||
| ^1Ag | 2 | 1.4469945 | 39.37472 | 317578.581 | 93.72 |
|
||
| ^1Ag | 3 | 1.5340514 | 41.74366 | 336685.366 | 14.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.3098075 | 35.64167 | 287469.511 | 99.59 |
|
||
| ^3Ag | 2 | 1.3990279 | 38.06949 | 307051.138 | 99.50 |
|
||
| ^3Ag | 3 | 1.4292105 | 38.89080 | 313675.445 | 98.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6951182 | 18.91513 | 152560.814 | 97.77 |
|
||
| ^1B3u | 2 | 1.2685333 | 34.51855 | 278410.878 | 96.36 |
|
||
| ^1B3u | 3 | 1.7302245 | 47.08180 | 379740.378 | 97.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.6262038 | 17.03987 | 137435.845 | 99.31 |
|
||
| ^3B3u | 2 | 1.2334354 | 33.56349 | 270707.786 | 98.93 |
|
||
| ^3B3u | 3 | 1.6988874 | 46.22908 | 372862.679 | 99.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6951182 | 18.91513 | 152560.814 | 97.77 |
|
||
| ^1B2u | 2 | 1.2685333 | 34.51855 | 278410.878 | 96.36 |
|
||
| ^1B2u | 3 | 1.7302245 | 47.08180 | 379740.378 | 97.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.6262038 | 17.03987 | 137435.845 | 99.31 |
|
||
| ^3B2u | 2 | 1.2334354 | 33.56349 | 270707.786 | 98.93 |
|
||
| ^3B2u | 3 | 1.6988874 | 46.22908 | 372862.679 | 99.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.4426367 | 39.25614 | 316622.149 | 98.18 |
|
||
| ^1B1g | 2 | 1.4469945 | 39.37472 | 317578.588 | 90.74 |
|
||
| ^1B1g | 3 | 1.5340514 | 41.74366 | 336685.362 | 8.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.3990288 | 38.06951 | 307051.332 | 99.50 |
|
||
| ^3B1g | 2 | 1.4320378 | 38.96773 | 314295.959 | 95.49 |
|
||
| ^3B1g | 3 | 1.4990110 | 40.79016 | 328994.883 | 45.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 1.1780170 | 32.05547 | 258544.855 | 97.39 |
|
||
| ^1B1u | 2 | 1.2663057 | 34.45793 | 277921.964 | 97.99 |
|
||
| ^1B1u | 3 | 1.3801428 | 37.55559 | 302906.319 | 97.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 1.0718007 | 29.16518 | 235233.054 | 99.35 |
|
||
| ^3B1u | 2 | 1.1655826 | 31.71712 | 255815.801 | 99.52 |
|
||
| ^3B1u | 3 | 1.2225537 | 33.26738 | 268319.516 | 99.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 1.1696578 | 31.82801 | 256710.219 | 95.63 |
|
||
| ^1B2g | 2 | 1.2703019 | 34.56667 | 278799.038 | 97.40 |
|
||
| ^1B2g | 3 | 1.4391960 | 39.16252 | 315867.013 | 97.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 1.1122906 | 30.26697 | 244119.557 | 98.97 |
|
||
| ^3B2g | 2 | 1.2588723 | 34.25566 | 276290.541 | 99.23 |
|
||
| ^3B2g | 3 | 1.3897528 | 37.81710 | 305015.490 | 99.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 1.1696578 | 31.82801 | 256710.219 | 95.63 |
|
||
| ^1B3g | 2 | 1.2703019 | 34.56667 | 278799.038 | 97.40 |
|
||
| ^1B3g | 3 | 1.4391960 | 39.16252 | 315867.013 | 97.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 1.1122906 | 30.26697 | 244119.557 | 98.97 |
|
||
| ^3B3g | 2 | 1.2588723 | 34.25566 | 276290.541 | 99.23 |
|
||
| ^3B3g | 3 | 1.3897528 | 37.81710 | 305015.490 | 99.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.2611753 | 34.31832 | 276795.975 | 98.07 |
|
||
| ^1Au | 2 | 1.2663057 | 34.45793 | 277921.964 | 97.99 |
|
||
| ^1Au | 3 | 1.8480419 | 50.28778 | 405598.316 | 3.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.2225536 | 33.26738 | 268319.499 | 99.40 |
|
||
| ^3Au | 2 | 1.2612560 | 34.32052 | 276813.684 | 99.30 |
|
||
| ^3Au | 3 | 1.8531777 | 50.42753 | 406725.490 | 21.92 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.2585515234
|
||
2 ^1Ag -197.2449339232
|
||
3 ^1Ag -197.1578770045
|
||
1 ^3Ag -197.3821209428
|
||
2 ^3Ag -197.2929004833
|
||
3 ^3Ag -197.2627179198
|
||
1 ^1B3u -197.9968102015
|
||
2 ^1B3u -197.4233951118
|
||
3 ^1B3u -196.9617039332
|
||
1 ^3B3u -198.0657246327
|
||
2 ^3B3u -197.4584929840
|
||
3 ^3B3u -196.9930410389
|
||
1 ^1B2u -197.9968102015
|
||
2 ^1B2u -197.4233951118
|
||
3 ^1B2u -196.9617039332
|
||
1 ^3B2u -198.0657246327
|
||
2 ^3B2u -197.4584929840
|
||
3 ^3B2u -196.9930410389
|
||
1 ^1B1g -197.2492917482
|
||
2 ^1B1g -197.2449338927
|
||
3 ^1B1g -197.1578770238
|
||
1 ^3B1g -197.2928996006
|
||
2 ^3B1g -197.2598906505
|
||
3 ^3B1g -197.1929174240
|
||
1 ^1B1u -197.5139113730
|
||
2 ^1B1u -197.4256227667
|
||
3 ^1B1u -197.3117856693
|
||
1 ^3B1u -197.6201277544
|
||
2 ^3B1u -197.5263458570
|
||
3 ^3B1u -197.4693747406
|
||
1 ^1B2g -197.5222705918
|
||
2 ^1B2g -197.4216265255
|
||
3 ^1B2g -197.2527324028
|
||
1 ^3B2g -197.5796378702
|
||
2 ^3B2g -197.4330560773
|
||
3 ^3B2g -197.3021755775
|
||
1 ^1B3g -197.5222705918
|
||
2 ^1B3g -197.4216265255
|
||
3 ^1B3g -197.2527324028
|
||
1 ^3B3g -197.5796378702
|
||
2 ^3B3g -197.4330560773
|
||
3 ^3B3g -197.3021755775
|
||
1 ^1Au -197.4307531502
|
||
2 ^1Au -197.4256227668
|
||
3 ^1Au -196.8438864994
|
||
1 ^3Au -197.4693748165
|
||
2 ^3Au -197.4306724623
|
||
3 ^3Au -196.8387507181
|
||
|
||
|
||
Total SCF energy: -198.3338660161
|
||
Total RSTAR energy: -198.6919284222
|
||
Total CC3 energy: -198.6957967856
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.3786531 | 37.51506 | 302579.367 | 45.66 |
|
||
| ^1Ag | 2 | 1.3851442 | 37.69169 | 304004.020 | 16.42 |
|
||
| ^1Ag | 3 | 1.4622754 | 39.79054 | 320932.356 | 92.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.3109745 | 35.67343 | 287725.643 | 99.57 |
|
||
| ^3Ag | 2 | 1.3994877 | 38.08200 | 307152.042 | 99.46 |
|
||
| ^3Ag | 3 | 1.4311354 | 38.94318 | 314097.921 | 98.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6968018 | 18.96094 | 152930.312 | 97.61 |
|
||
| ^1B3u | 2 | 1.2691781 | 34.53609 | 278552.403 | 95.82 |
|
||
| ^1B3u | 3 | 1.7296283 | 47.06558 | 379609.538 | 97.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.6279055 | 17.08618 | 137809.324 | 99.26 |
|
||
| ^3B3u | 2 | 1.2342490 | 33.58562 | 270886.347 | 98.78 |
|
||
| ^3B3u | 3 | 1.6983797 | 46.21526 | 372751.258 | 99.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6968018 | 18.96094 | 152930.312 | 97.61 |
|
||
| ^1B2u | 2 | 1.2691781 | 34.53609 | 278552.403 | 95.82 |
|
||
| ^1B2u | 3 | 1.7296283 | 47.06558 | 379609.538 | 97.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.6279055 | 17.08618 | 137809.324 | 99.26 |
|
||
| ^3B2u | 2 | 1.2342490 | 33.58562 | 270886.347 | 98.78 |
|
||
| ^3B2u | 3 | 1.6983797 | 46.21526 | 372751.258 | 99.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.3851365 | 37.69148 | 304002.310 | 9.98 |
|
||
| ^1B1g | 2 | 1.4433578 | 39.27576 | 316780.413 | 98.04 |
|
||
| ^1B1g | 3 | 1.4622763 | 39.79056 | 320932.540 | 88.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.3436661 | 36.56301 | 294900.620 | 17.95 |
|
||
| ^3B1g | 2 | 1.3994999 | 38.08233 | 307154.712 | 99.46 |
|
||
| ^3B1g | 3 | 1.4483762 | 39.41232 | 317881.819 | 98.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 1.1795179 | 32.09632 | 258874.259 | 97.12 |
|
||
| ^1B1u | 2 | 1.2668584 | 34.47297 | 278043.278 | 97.79 |
|
||
| ^1B1u | 3 | 1.3806718 | 37.56999 | 303022.427 | 97.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 1.0730852 | 29.20013 | 235514.981 | 99.30 |
|
||
| ^3B1u | 2 | 1.1663559 | 31.73816 | 255985.538 | 99.47 |
|
||
| ^3B1u | 3 | 1.2229695 | 33.27869 | 268410.777 | 99.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 1.1714469 | 31.87669 | 257102.875 | 94.93 |
|
||
| ^1B2g | 2 | 1.2721880 | 34.61800 | 279213.000 | 97.02 |
|
||
| ^1B2g | 3 | 1.4398817 | 39.18117 | 316017.494 | 96.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 1.1144014 | 30.32440 | 244582.828 | 98.82 |
|
||
| ^3B2g | 2 | 1.2608979 | 34.31078 | 276735.091 | 99.13 |
|
||
| ^3B2g | 3 | 1.3904584 | 37.83630 | 305170.337 | 99.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 1.1714469 | 31.87669 | 257102.875 | 94.93 |
|
||
| ^1B3g | 2 | 1.2721880 | 34.61800 | 279213.000 | 97.02 |
|
||
| ^1B3g | 3 | 1.4398817 | 39.18117 | 316017.494 | 96.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 1.1144014 | 30.32440 | 244582.828 | 98.82 |
|
||
| ^3B3g | 2 | 1.2608979 | 34.31078 | 276735.091 | 99.13 |
|
||
| ^3B3g | 3 | 1.3904584 | 37.83630 | 305170.337 | 99.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.2616878 | 34.33227 | 276908.461 | 97.88 |
|
||
| ^1Au | 2 | 1.2668581 | 34.47296 | 278043.208 | 97.79 |
|
||
| ^1Au | 3 | 1.7436175 | 47.44625 | 382679.806 | 0.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.2229682 | 33.27866 | 268410.493 | 99.35 |
|
||
| ^3Au | 2 | 1.2617837 | 34.33488 | 276929.508 | 99.22 |
|
||
| ^3Au | 3 | 1.7505752 | 47.63558 | 384206.850 | 4.83 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.3171437346
|
||
2 ^1Ag -197.3106525387
|
||
3 ^1Ag -197.2335213636
|
||
1 ^3Ag -197.3848222850
|
||
2 ^3Ag -197.2963090952
|
||
3 ^3Ag -197.2646613401
|
||
1 ^1B3u -197.9989950074
|
||
2 ^1B3u -197.4266186405
|
||
3 ^1B3u -196.9661684510
|
||
1 ^3B3u -198.0678913005
|
||
2 ^3B3u -197.4615477608
|
||
3 ^3B3u -196.9974170720
|
||
1 ^1B2u -197.9989950074
|
||
2 ^1B2u -197.4266186405
|
||
3 ^1B2u -196.9661684510
|
||
1 ^3B2u -198.0678913005
|
||
2 ^3B2u -197.4615477608
|
||
3 ^3B2u -196.9974170720
|
||
1 ^1B1g -197.3106603294
|
||
2 ^1B1g -197.2524390076
|
||
3 ^1B1g -197.2335205270
|
||
1 ^3B1g -197.3521306827
|
||
2 ^3B1g -197.2962969301
|
||
3 ^3B1g -197.2474206325
|
||
1 ^1B1u -197.5162788619
|
||
2 ^1B1u -197.4289383848
|
||
3 ^1B1u -197.3151250083
|
||
1 ^3B1u -197.6227115656
|
||
2 ^3B1u -197.5294408437
|
||
3 ^3B1u -197.4728272898
|
||
1 ^1B2g -197.5243498806
|
||
2 ^1B2g -197.4236087394
|
||
3 ^1B2g -197.2559151250
|
||
1 ^3B2g -197.5813954147
|
||
2 ^3B2g -197.4348989237
|
||
3 ^3B2g -197.3053384078
|
||
1 ^1B3g -197.5243498806
|
||
2 ^1B3g -197.4236087394
|
||
3 ^1B3g -197.2559151250
|
||
1 ^3B3g -197.5813954147
|
||
2 ^3B3g -197.4348989237
|
||
3 ^3B3g -197.3053384078
|
||
1 ^1Au -197.4341089914
|
||
2 ^1Au -197.4289387049
|
||
3 ^1Au -196.9521792790
|
||
1 ^3Au -197.4728285820
|
||
2 ^3Au -197.4340130960
|
||
3 ^3Au -196.9452215545
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1070.361 217.222
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:04:34 2019
|
||
Host name : nazare090.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 17 minutes 51 seconds
|
||
Total wall time used in DALTON: 3 minutes 37 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:04:34 2019
|
||
Host name : nazare090.cluster
|