11607 lines
601 KiB
Plaintext
11607 lines
601 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
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The code (in whole or part) is provided under a licence and
|
||
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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|
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See the home page "http://daltonprogram.org" for further information.
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|
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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 Jan 22 19:10:33 2020
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Host name : nazare092.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
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||
|
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Compilation information
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||
-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
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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|
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Content of the .dal input file
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||
----------------------------------
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**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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*CCEXCI
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||
.NCCEXCI
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3 3 3 3
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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-pVQZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=1.0 Atoms=1
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||
H 0.0000000 0.0000000000 0.000
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Charge=17.0 Atoms=1
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||
Cl 0.00000000 0.0000000000 2.100
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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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||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
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|
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****************************************************************************
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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: CO/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: 1.00000
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Number of symmetry independent centers: 1
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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 = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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|
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Atomic type no. 2
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--------------------
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Nuclear charge: 17.00000
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Number of symmetry independent centers: 1
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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 = 17 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
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|
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SYMADD: Requested addition of symmetry
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--------------------------------------
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|
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Symmetry test threshold: 5.00E-06
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|
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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: C(oo,v)
|
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|
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Symmetry Independent Centres
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----------------------------
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17 : 0.00000000 0.00000000 0.05882790 Isotope 1
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1 : 0.00000000 0.00000000 -2.04117210 Isotope 1
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||
|
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The following elements were found: X Y
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||
|
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|
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SYMGRP: Point group information
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||
-------------------------------
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
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||
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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||
|
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* The point group was generated by:
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||
|
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Reflection in the yz-plane
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||
Reflection in the xz-plane
|
||
|
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* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
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-----+--------------------
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E | E C2z Oxz Oyz
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||
C2z | C2z E Oyz Oxz
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||
Oxz | Oxz Oyz E C2z
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Oyz | Oyz Oxz C2z E
|
||
|
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* Character table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
|
||
A1 | 1 1 1 1
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||
B1 | 1 -1 1 -1
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B2 | 1 -1 -1 1
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||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
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||
-----+--------------------
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||
A1 | A1 B1 B2 A2
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||
B1 | B1 A1 A2 B2
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||
B2 | B2 A2 A1 B1
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||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
H 1.007825
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||
Cl 34.968853
|
||
|
||
Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
||
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 139 109
|
||
----------------------------------------------------------------------
|
||
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
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.0411720977
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0588279023
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 1.111272 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 1.111272
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.209724 0.000000 1.000000 0.000000
|
||
IC 1.209724 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 417763.88 MHz ( 13.935103 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 8.095238095238 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 48 25 25 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H s 3
|
||
4 H s 4
|
||
5 H pz 7
|
||
6 H pz 10
|
||
7 H pz 13
|
||
8 H dxx 14
|
||
9 H dyy 17
|
||
10 H dzz 19
|
||
11 H dxx 20
|
||
12 H dyy 23
|
||
13 H dzz 25
|
||
14 H fxxz 28
|
||
15 H fyyz 33
|
||
16 H fzzz 35
|
||
17 Cl s 36
|
||
18 Cl s 37
|
||
19 Cl s 38
|
||
20 Cl s 39
|
||
21 Cl s 40
|
||
22 Cl s 41
|
||
23 Cl pz 44
|
||
24 Cl pz 47
|
||
25 Cl pz 50
|
||
26 Cl pz 53
|
||
27 Cl pz 56
|
||
28 Cl dxx 57
|
||
29 Cl dyy 60
|
||
30 Cl dzz 62
|
||
31 Cl dxx 63
|
||
32 Cl dyy 66
|
||
33 Cl dzz 68
|
||
34 Cl dxx 69
|
||
35 Cl dyy 72
|
||
36 Cl dzz 74
|
||
37 Cl fxxz 77
|
||
38 Cl fyyz 82
|
||
39 Cl fzzz 84
|
||
40 Cl fxxz 87
|
||
41 Cl fyyz 92
|
||
42 Cl fzzz 94
|
||
43 Cl g500 95
|
||
44 Cl g500 98
|
||
45 Cl g500 100
|
||
46 Cl g500 105
|
||
47 Cl g500 107
|
||
48 Cl g500 109
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
49 H px 5
|
||
50 H px 8
|
||
51 H px 11
|
||
52 H dxz 16
|
||
53 H dxz 22
|
||
54 H fxxx 26
|
||
55 H fxyy 29
|
||
56 H fxzz 31
|
||
57 Cl px 42
|
||
58 Cl px 45
|
||
59 Cl px 48
|
||
60 Cl px 51
|
||
61 Cl px 54
|
||
62 Cl dxz 59
|
||
63 Cl dxz 65
|
||
64 Cl dxz 71
|
||
65 Cl fxxx 75
|
||
66 Cl fxyy 78
|
||
67 Cl fxzz 80
|
||
68 Cl fxxx 85
|
||
69 Cl fxyy 88
|
||
70 Cl fxzz 90
|
||
71 Cl g500 97
|
||
72 Cl g500 102
|
||
73 Cl g500 104
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
74 H py 6
|
||
75 H py 9
|
||
76 H py 12
|
||
77 H dyz 18
|
||
78 H dyz 24
|
||
79 H fxxy 27
|
||
80 H fyyy 32
|
||
81 H fyzz 34
|
||
82 Cl py 43
|
||
83 Cl py 46
|
||
84 Cl py 49
|
||
85 Cl py 52
|
||
86 Cl py 55
|
||
87 Cl dyz 61
|
||
88 Cl dyz 67
|
||
89 Cl dyz 73
|
||
90 Cl fxxy 76
|
||
91 Cl fyyy 81
|
||
92 Cl fyzz 83
|
||
93 Cl fxxy 86
|
||
94 Cl fyyy 91
|
||
95 Cl fyzz 93
|
||
96 Cl g500 99
|
||
97 Cl g500 106
|
||
98 Cl g500 108
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
99 H dxy 15
|
||
100 H dxy 21
|
||
101 H fxyz 30
|
||
102 Cl dxy 58
|
||
103 Cl dxy 64
|
||
104 Cl dxy 70
|
||
105 Cl fxyz 79
|
||
106 Cl fxyz 89
|
||
107 Cl g500 96
|
||
108 Cl g500 101
|
||
109 Cl g500 103
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (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
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z -1.04109776 -2.64620638 -8.82679437
|
||
|
||
|
||
Time used in DERHAM is 0.13 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
|
||
HERMIT - Megabytes written: 47.178
|
||
|
||
Time used in TWOINT is 2.07 seconds
|
||
Total CPU time used in HERMIT: 2.41 seconds
|
||
Total wall time used in HERMIT: 0.62 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 9 3 3 1
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-104.884441 -10.692136 -8.073468 -2.533706 -0.692173
|
||
-0.270325 -0.222224 -0.090080 -0.017594
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:10:34 2020
|
||
Host name : nazare092.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/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 EWMO " 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 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 109 | 48 25 25 11
|
||
@ Number of basis functions 109 | 48 25 25 11
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 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 )
|
||
CPU time used in FORMSUP is 0.82 seconds
|
||
WALL time used in FORMSUP is 0.24 seconds
|
||
@ 1 -459.961000269 1.77D+00 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.003065
|
||
@ MULPOP H 0.11; Cl -0.11;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -460.082002797 3.56D-01 -1.21D-01 5 2 2 0
|
||
Virial theorem: -V/T = 1.998256
|
||
@ MULPOP H 0.17; Cl -0.17;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -460.089855109 9.62D-02 -7.85D-03 5 2 2 0
|
||
Virial theorem: -V/T = 1.999518
|
||
@ MULPOP H 0.18; Cl -0.18;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -460.090692011 2.50D-02 -8.37D-04 5 2 2 0
|
||
Virial theorem: -V/T = 1.999199
|
||
@ MULPOP H 0.19; Cl -0.19;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -460.090785261 4.50D-03 -9.32D-05 5 2 2 0
|
||
Virial theorem: -V/T = 1.999228
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -460.090788526 8.44D-04 -3.26D-06 5 2 2 0
|
||
Virial theorem: -V/T = 1.999231
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -460.090788643 2.24D-04 -1.17D-07 5 2 2 0
|
||
Virial theorem: -V/T = 1.999232
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -460.090788651 6.00D-05 -8.73D-09 5 2 2 0
|
||
Virial theorem: -V/T = 1.999232
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -460.090788652 8.07D-06 -4.55D-10 5 2 2 0
|
||
Virial theorem: -V/T = 1.999232
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -460.090788652 7.23D-07 -5.91D-12 5 2 2 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -460.090788651715 7.23D-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 : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.83785907 -10.56889639 -8.03693702 -1.15446196 -0.65938994
|
||
0.11705453 0.24526850 0.27187980 0.44182642 0.51354110
|
||
0.72490332 0.93847894 1.05479054 1.11534012 1.47099894
|
||
1.51546364 1.57654425 1.62260847 2.17720746 2.28266610
|
||
2.43080448 2.43509666 2.71951034 3.19001123 3.93472451
|
||
|
||
2 B1 -8.03381495 -0.48118650 0.29807600 0.44308259 0.83467275
|
||
1.13926784 1.38752593 1.55324498 1.78464619 2.15329716
|
||
2.31502449 3.15315324 3.89152987 3.93221463 4.29269074
|
||
4.38275827 4.67541096 5.22622385 6.20933304 6.25930445
|
||
8.53949321 8.59231820
|
||
|
||
3 B2 -8.03381495 -0.48118650 0.29807600 0.44308259 0.83467275
|
||
1.13926784 1.38752593 1.55324498 1.78464619 2.15329716
|
||
2.31502449 3.15315324 3.89152987 3.93221463 4.29269074
|
||
4.38275827 4.67541096 5.22622385 6.20933304 6.25930445
|
||
8.53949321 8.59231820
|
||
|
||
4 A2 0.51354110 1.47099894 1.51546364 2.43509666 3.93472451
|
||
4.00731385 4.17645546 4.35319527 7.20789120 8.25511520
|
||
8.70834897
|
||
|
||
E(LUMO) : 0.11705453 au (symmetry 1)
|
||
- E(HOMO) : -0.48118650 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.59824103 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.414 0.389
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -460.090788651715
|
||
@ Nuclear repulsion: 8.095238095238
|
||
@ Electronic energy: -468.186026746953
|
||
|
||
@ Final gradient norm: 0.000000723135
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:10:34 2020
|
||
Host name : nazare092.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s 0.0000 -0.0019 -0.0053 0.5511 -0.7270 -0.2298 -0.1121
|
||
2 H :s 0.0003 0.0004 0.0024 -0.0337 0.0371 -0.2046 0.3893
|
||
3 H :s 0.0002 0.0005 0.0059 -0.2012 0.1799 -0.2110 -1.7441
|
||
4 H :s 0.0000 0.0009 0.0015 -0.1539 0.1798 -3.0017 0.3539
|
||
5 H :pz -0.0002 -0.0001 -0.0007 0.0086 -0.0049 -0.0476 -0.0312
|
||
6 H :pz 0.0008 -0.0001 0.0022 0.0077 -0.0162 0.1537 0.2489
|
||
7 H :pz 0.0001 -0.0002 0.0014 0.0089 0.0045 -0.5470 -0.0385
|
||
11 H :dxx 0.0000 0.0000 0.0000 0.0015 0.0015 -0.0556 0.1011
|
||
12 H :dyy 0.0000 0.0000 0.0000 0.0015 0.0015 -0.0556 0.1011
|
||
13 H :dzz 0.0001 -0.0001 0.0004 0.0031 -0.0007 -0.1071 0.1744
|
||
14 H :fxxz -0.0001 0.0000 -0.0001 0.0006 0.0007 -0.0197 -0.0071
|
||
15 H :fyyz -0.0001 0.0000 -0.0001 0.0006 0.0007 -0.0197 -0.0071
|
||
16 H :fzzz -0.0001 -0.0001 -0.0001 0.0011 -0.0002 -0.0272 -0.0066
|
||
17 Cl :s 1.0002 -0.0002 -0.0000 -0.0001 0.0003 0.0008 -0.0041
|
||
18 Cl :s 0.0022 -1.0047 0.0021 -0.0085 0.0107 0.0225 -0.0663
|
||
19 Cl :s 0.0057 -0.0153 -0.0069 0.8922 0.3619 0.2971 -0.0018
|
||
20 Cl :s 0.0011 0.0093 -0.0008 0.0268 -0.0292 -0.4138 1.3604
|
||
21 Cl :s -0.0036 -0.0163 -0.0015 -0.0538 0.0091 -0.2652 -0.8306
|
||
22 Cl :s -0.0014 0.0012 0.0018 -0.0628 0.2074 4.4133 -2.8133
|
||
23 Cl :pz -0.0032 -0.0039 0.9889 0.0113 -0.0154 0.1564 0.3534
|
||
24 Cl :pz -0.0105 -0.0235 -0.0350 -0.1464 0.7778 0.3204 1.3439
|
||
25 Cl :pz 0.0062 0.0156 0.0224 -0.0088 0.0128 -0.7471 -2.3438
|
||
26 Cl :pz 0.0062 0.0131 0.0268 0.0393 -0.0418 0.6610 5.4801
|
||
27 Cl :pz 0.0024 0.0055 0.0074 0.0301 -0.0788 -1.4621 -2.2728
|
||
28 Cl :dxx -0.0005 0.0031 0.0008 -0.0056 0.0146 -0.0021 0.0688
|
||
29 Cl :dyy -0.0005 0.0031 0.0008 -0.0056 0.0146 -0.0021 0.0688
|
||
30 Cl :dzz -0.0006 0.0009 -0.0008 0.0161 -0.0343 -0.0281 -0.0191
|
||
31 Cl :dxx 0.0000 -0.0019 -0.0001 0.0109 -0.0206 -0.0795 0.1561
|
||
32 Cl :dyy 0.0000 -0.0019 -0.0001 0.0109 -0.0206 -0.0795 0.1561
|
||
33 Cl :dzz 0.0000 0.0043 0.0030 -0.0096 0.0297 0.0504 0.1703
|
||
34 Cl :dxx -0.0000 0.0014 0.0001 0.0054 -0.0069 -0.4009 0.6105
|
||
35 Cl :dyy -0.0000 0.0014 0.0001 0.0054 -0.0069 -0.4009 0.6105
|
||
36 Cl :dzz -0.0001 0.0013 -0.0007 0.0115 -0.0432 -0.1417 0.6301
|
||
37 Cl :fxxz -0.0003 -0.0008 -0.0015 0.0014 -0.0026 -0.0031 -0.0338
|
||
38 Cl :fyyz -0.0003 -0.0008 -0.0015 0.0014 -0.0026 -0.0031 -0.0338
|
||
39 Cl :fzzz -0.0002 -0.0008 -0.0011 -0.0016 0.0020 -0.0104 -0.0069
|
||
40 Cl :fxxz -0.0001 -0.0003 -0.0011 -0.0003 -0.0022 -0.1379 -0.6836
|
||
41 Cl :fyyz -0.0001 -0.0003 -0.0011 -0.0003 -0.0022 -0.1379 -0.6836
|
||
42 Cl :fzzz -0.0001 -0.0002 -0.0009 -0.0034 0.0054 -0.1867 -0.6549
|
||
43 Cl :g500 -0.0000 0.0006 0.0001 -0.0009 0.0026 -0.0002 0.0172
|
||
44 Cl :g500 -0.0000 0.0012 0.0002 -0.0018 0.0052 -0.0004 0.0344
|
||
45 Cl :g500 -0.0001 0.0006 -0.0002 0.0016 -0.0030 -0.0135 0.0171
|
||
46 Cl :g500 -0.0000 0.0006 0.0001 -0.0009 0.0026 -0.0002 0.0172
|
||
47 Cl :g500 -0.0001 0.0006 -0.0002 0.0016 -0.0030 -0.0135 0.0171
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 H :s 0.1852 -0.2546 -0.0000 -0.6801 0.3092 1.8573 -0.4757
|
||
2 H :s -0.2561 0.2450 -0.0000 -0.3838 0.7521 2.5100 -1.3924
|
||
3 H :s -0.4799 1.7982 -0.0000 3.3941 7.8804 -0.3776 -15.4421
|
||
4 H :s 1.3516 4.2553 -0.0000 -0.2376 -0.7255 -0.2040 -3.1147
|
||
5 H :pz -0.0439 0.1093 0.0000 -0.5311 -0.1583 -0.6234 0.0884
|
||
6 H :pz 0.0684 -0.3667 -0.0000 1.7561 0.9034 3.0661 -0.8849
|
||
7 H :pz -0.7064 1.5255 -0.0000 -1.3355 3.1991 0.5601 -7.9835
|
||
8 H :dxx -0.0034 0.0042 -0.0009 -0.0083 0.0034 0.0160 -0.0087
|
||
9 H :dyy -0.0034 0.0042 0.0009 -0.0083 0.0034 0.0160 -0.0087
|
||
10 H :dzz -0.0044 0.0040 -0.0000 -0.0209 0.0082 0.0504 -0.0066
|
||
11 H :dxx -0.0574 0.0503 0.0012 -0.1228 0.0681 0.5386 -0.0673
|
||
12 H :dyy -0.0574 0.0503 -0.0012 -0.1228 0.0681 0.5386 -0.0673
|
||
13 H :dzz -0.1224 0.1118 -0.0000 -0.3157 0.3399 0.8507 -0.7171
|
||
14 H :fxxz -0.0179 0.0385 -0.0002 -0.1913 -0.0539 -0.2165 0.0229
|
||
15 H :fyyz -0.0179 0.0385 0.0002 -0.1913 -0.0539 -0.2165 0.0229
|
||
16 H :fzzz -0.0212 0.0522 0.0000 -0.2143 -0.0402 -0.2109 -0.0205
|
||
17 Cl :s -0.0121 -0.0078 0.0000 -0.0044 0.0263 -0.0003 0.0182
|
||
18 Cl :s -0.2087 -0.1337 0.0000 -0.0825 0.4977 -0.0179 0.3660
|
||
19 Cl :s -0.4095 -0.0637 0.0000 -0.3066 1.8547 -0.1395 1.4313
|
||
20 Cl :s 4.0074 3.5110 -0.0000 2.2451 -9.0928 0.8024 -10.0403
|
||
21 Cl :s -0.0895 -0.7661 0.0000 -1.1999 4.7116 -3.2676 18.9258
|
||
22 Cl :s -13.3194 -15.4865 0.0000 -5.0769 14.4785 -0.2821 18.0361
|
||
23 Cl :pz 0.0288 -0.5608 0.0000 -0.1060 -0.1155 0.8833 0.1842
|
||
24 Cl :pz 0.4182 -2.4322 -0.0000 -0.2386 0.0344 2.8836 0.1557
|
||
25 Cl :pz -0.1831 2.9253 0.0000 1.1011 1.5691 -6.3009 -1.5742
|
||
26 Cl :pz -0.4006 -4.3631 -0.0000 -3.2594 0.7686 17.6387 -6.5736
|
||
27 Cl :pz 0.6638 3.9112 0.0000 1.4535 0.6835 -1.7033 -3.1559
|
||
28 Cl :dxx 0.0863 0.1015 -0.0681 0.1020 -0.2669 -0.0298 -0.1749
|
||
29 Cl :dyy 0.0863 0.1015 0.0681 0.1020 -0.2669 -0.0298 -0.1749
|
||
30 Cl :dzz 0.1765 0.0634 0.0000 -0.0914 -0.2106 0.0788 -0.2390
|
||
31 Cl :dxx 0.5583 0.4932 -0.0523 0.2544 -1.1774 0.2312 -1.4847
|
||
32 Cl :dyy 0.5583 0.4932 0.0523 0.2544 -1.1774 0.2312 -1.4847
|
||
33 Cl :dzz 0.5447 0.3656 -0.0000 0.6694 -1.5204 -0.3806 -0.7376
|
||
34 Cl :dxx 2.0547 2.1079 -0.4874 1.1932 -3.4341 0.3836 -3.0733
|
||
35 Cl :dyy 2.0547 2.1079 0.4874 1.1932 -3.4341 0.3836 -3.0733
|
||
36 Cl :dzz 2.4693 1.1552 0.0000 0.0914 -5.5107 -1.5840 0.8443
|
||
37 Cl :fxxz 0.0003 0.0233 -0.0006 0.0285 0.0255 -0.0685 -0.0099
|
||
38 Cl :fyyz 0.0003 0.0233 0.0006 0.0285 0.0255 -0.0685 -0.0099
|
||
39 Cl :fzzz -0.0118 0.0224 0.0000 -0.0260 0.0413 -0.0228 -0.0695
|
||
40 Cl :fxxz -0.0193 0.6615 0.0086 0.3563 0.3725 -1.9968 -0.1700
|
||
41 Cl :fyyz -0.0193 0.6615 -0.0086 0.3563 0.3725 -1.9968 -0.1700
|
||
42 Cl :fzzz -0.0866 0.7726 0.0000 0.4222 0.6896 -1.6078 -0.7112
|
||
43 Cl :g500 0.0262 0.0229 0.0084 0.0190 -0.0740 -0.0107 -0.0509
|
||
44 Cl :g500 0.0524 0.0458 -0.0000 0.0379 -0.1481 -0.0215 -0.1019
|
||
45 Cl :g500 0.0645 0.0606 0.0065 0.0089 -0.1198 0.0314 -0.1447
|
||
46 Cl :g500 0.0262 0.0229 -0.0084 0.0190 -0.0740 -0.0107 -0.0509
|
||
47 Cl :g500 0.0645 0.0606 -0.0065 0.0089 -0.1198 0.0314 -0.1447
|
||
48 Cl :g500 0.0468 0.0302 0.0000 -0.0065 -0.0738 -0.0113 -0.0434
|
||
|
||
Orbital 15
|
||
11 H :dxx -0.0320
|
||
12 H :dyy 0.0320
|
||
28 Cl :dxx -0.4568
|
||
29 Cl :dyy 0.4568
|
||
31 Cl :dxx 0.7980
|
||
32 Cl :dyy -0.7980
|
||
34 Cl :dxx 0.5167
|
||
35 Cl :dyy -0.5167
|
||
40 Cl :fxxz 0.0454
|
||
41 Cl :fyyz -0.0454
|
||
43 Cl :g500 -0.1485
|
||
45 Cl :g500 -0.1482
|
||
46 Cl :g500 0.1485
|
||
47 Cl :g500 0.1482
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :px 0.0001 -0.0080 -0.0572 -0.4025 -0.6698 0.0135 -0.8060
|
||
2 H :px -0.0001 0.0045 0.2183 1.4259 2.4438 -0.0989 3.0490
|
||
3 H :px -0.0000 -0.0261 -0.0494 -0.8802 -2.6968 -0.5687 -0.2806
|
||
4 H :dxz 0.0000 -0.0014 0.0021 -0.0028 0.0205 -0.0037 -0.0137
|
||
5 H :dxz -0.0001 -0.0035 0.0365 -0.0223 -0.2281 -0.1988 0.0865
|
||
6 H :fxxx 0.0000 -0.0016 -0.0223 -0.1489 -0.2503 0.0091 -0.3081
|
||
7 H :fxyy 0.0000 -0.0016 -0.0223 -0.1489 -0.2503 0.0091 -0.3081
|
||
8 H :fxzz 0.0000 -0.0020 -0.0139 -0.1550 -0.2668 -0.0232 -0.3108
|
||
9 Cl :px 0.9975 0.0079 -1.1938 0.1457 0.0781 3.2563 0.0587
|
||
10 Cl :px -0.0108 -0.9461 -4.5937 0.5795 0.3990 10.4542 0.1475
|
||
11 Cl :px 0.0043 -0.0239 5.2511 -0.5833 -0.0348 -15.8754 -0.4251
|
||
12 Cl :px 0.0055 0.0252 -8.4699 0.9175 0.1054 26.6943 0.7520
|
||
13 Cl :px 0.0021 -0.0287 3.2681 -0.0195 0.5320 -4.7798 -0.0349
|
||
14 Cl :dxz -0.0027 0.0085 0.0132 0.1572 -0.0861 -0.0181 -0.7332
|
||
15 Cl :dxz 0.0072 -0.0066 -0.0156 -0.0372 -0.1159 -0.0238 1.2697
|
||
16 Cl :dxz -0.0001 0.0091 -0.0106 0.5196 -1.6178 -0.3479 1.0856
|
||
17 Cl :fxxx -0.0002 0.0007 0.0187 0.0017 0.0090 -0.0708 -0.0030
|
||
18 Cl :fxyy -0.0002 0.0007 0.0187 0.0017 0.0090 -0.0708 -0.0030
|
||
19 Cl :fxzz 0.0001 -0.0015 0.0085 -0.0066 -0.0013 -0.0496 -0.0030
|
||
20 Cl :fxxx -0.0001 -0.0031 1.1355 -0.1164 0.0308 -3.6345 -0.1397
|
||
21 Cl :fxyy -0.0001 -0.0031 1.1355 -0.1164 0.0308 -3.6345 -0.1397
|
||
22 Cl :fxzz -0.0002 -0.0074 1.1182 -0.1013 0.2007 -3.5434 -0.0627
|
||
23 Cl :g500 -0.0007 0.0013 0.0039 0.0062 0.0238 0.0025 -0.2393
|
||
24 Cl :g500 -0.0007 0.0013 0.0039 0.0062 0.0238 0.0025 -0.2393
|
||
25 Cl :g500 -0.0007 0.0016 0.0116 0.0073 -0.0062 -0.0298 -0.2306
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :px 0.0000 -0.1258 -2.2337 -0.5576 -0.9190
|
||
2 H :px -0.0000 0.3593 8.6033 2.1505 3.9949
|
||
3 H :px -0.0000 -2.3728 -1.5676 -0.5816 2.1605
|
||
4 H :dxz 0.0000 0.0265 0.0361 0.0001 -0.1652
|
||
5 H :dxz -0.0000 -0.7138 -0.1985 -0.0785 2.6551
|
||
6 H :fxxx 0.0002 -0.0539 -0.8397 -0.2045 -0.3255
|
||
7 H :fxyy -0.0006 -0.0539 -0.8397 -0.2045 -0.3255
|
||
8 H :fxzz 0.0000 -0.1170 -0.8419 -0.2200 -0.2389
|
||
9 Cl :px -0.0000 0.1559 -0.1737 1.0073 0.7792
|
||
10 Cl :px -0.0000 0.4313 -0.8799 4.6355 2.5269
|
||
11 Cl :px 0.0000 -0.8361 1.9450 -11.4330 -3.1167
|
||
12 Cl :px 0.0000 2.3933 -5.3217 30.8813 1.6709
|
||
13 Cl :px 0.0000 0.1482 0.7551 -2.6401 -0.9536
|
||
14 Cl :dxz 0.0000 0.3178 0.4048 0.1363 0.5577
|
||
15 Cl :dxz -0.0000 -0.5728 -0.6234 -0.2601 -0.4176
|
||
16 Cl :dxz -0.0000 -1.7965 -0.1427 -0.1630 1.5174
|
||
17 Cl :fxxx 0.0217 0.0060 0.0191 -0.1869 -0.0205
|
||
18 Cl :fxyy -0.0650 0.0060 0.0191 -0.1869 -0.0205
|
||
19 Cl :fxzz -0.0000 -0.0139 0.0993 -0.1529 0.0144
|
||
20 Cl :fxxx -0.2168 -0.4080 0.8336 -4.1838 -0.3612
|
||
21 Cl :fxyy 0.6503 -0.4080 0.8336 -4.1838 -0.3612
|
||
22 Cl :fxzz -0.0000 0.9463 0.2165 -4.2544 -1.7381
|
||
23 Cl :g500 0.0011 0.1139 0.1208 0.0454 0.1479
|
||
24 Cl :g500 -0.0032 0.1139 0.1208 0.0454 0.1479
|
||
25 Cl :g500 0.0000 0.0174 0.1039 0.0317 0.2803
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :py 0.0001 -0.0080 -0.0572 -0.4025 -0.6698 0.0135 -0.8060
|
||
2 H :py -0.0001 0.0045 0.2183 1.4259 2.4438 -0.0989 3.0490
|
||
3 H :py -0.0000 -0.0261 -0.0494 -0.8802 -2.6968 -0.5687 -0.2806
|
||
4 H :dyz 0.0000 -0.0014 0.0021 -0.0028 0.0205 -0.0037 -0.0137
|
||
5 H :dyz -0.0001 -0.0035 0.0365 -0.0223 -0.2281 -0.1988 0.0865
|
||
6 H :fxxy 0.0000 -0.0016 -0.0223 -0.1489 -0.2503 0.0091 -0.3081
|
||
7 H :fyyy 0.0000 -0.0016 -0.0223 -0.1489 -0.2503 0.0091 -0.3081
|
||
8 H :fyzz 0.0000 -0.0020 -0.0139 -0.1550 -0.2668 -0.0232 -0.3108
|
||
9 Cl :py 0.9975 0.0079 -1.1938 0.1457 0.0781 3.2563 0.0587
|
||
10 Cl :py -0.0108 -0.9461 -4.5937 0.5795 0.3990 10.4542 0.1475
|
||
11 Cl :py 0.0043 -0.0239 5.2511 -0.5833 -0.0348 -15.8754 -0.4251
|
||
12 Cl :py 0.0055 0.0252 -8.4699 0.9175 0.1054 26.6943 0.7520
|
||
13 Cl :py 0.0021 -0.0287 3.2681 -0.0195 0.5320 -4.7798 -0.0349
|
||
14 Cl :dyz -0.0027 0.0085 0.0132 0.1572 -0.0861 -0.0181 -0.7332
|
||
15 Cl :dyz 0.0072 -0.0066 -0.0156 -0.0372 -0.1159 -0.0238 1.2697
|
||
16 Cl :dyz -0.0001 0.0091 -0.0106 0.5196 -1.6178 -0.3479 1.0856
|
||
17 Cl :fxxy -0.0002 0.0007 0.0187 0.0017 0.0090 -0.0708 -0.0030
|
||
18 Cl :fyyy -0.0002 0.0007 0.0187 0.0017 0.0090 -0.0708 -0.0030
|
||
19 Cl :fyzz 0.0001 -0.0015 0.0085 -0.0066 -0.0013 -0.0496 -0.0030
|
||
20 Cl :fxxy -0.0001 -0.0031 1.1355 -0.1164 0.0308 -3.6345 -0.1397
|
||
21 Cl :fyyy -0.0001 -0.0031 1.1355 -0.1164 0.0308 -3.6345 -0.1397
|
||
22 Cl :fyzz -0.0002 -0.0074 1.1182 -0.1013 0.2007 -3.5434 -0.0627
|
||
23 Cl :g500 -0.0007 0.0013 0.0039 0.0062 0.0238 0.0025 -0.2393
|
||
24 Cl :g500 -0.0007 0.0013 0.0039 0.0062 0.0238 0.0025 -0.2393
|
||
25 Cl :g500 -0.0007 0.0016 0.0116 0.0073 -0.0062 -0.0298 -0.2306
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :py -0.0000 -0.1258 -2.2337 -0.5576 -0.9190
|
||
2 H :py 0.0000 0.3593 8.6033 2.1505 3.9949
|
||
3 H :py -0.0000 -2.3728 -1.5676 -0.5816 2.1605
|
||
4 H :dyz 0.0000 0.0265 0.0361 0.0001 -0.1652
|
||
5 H :dyz -0.0000 -0.7138 -0.1985 -0.0785 2.6551
|
||
6 H :fxxy -0.0006 -0.0539 -0.8397 -0.2045 -0.3255
|
||
7 H :fyyy 0.0002 -0.0539 -0.8397 -0.2045 -0.3255
|
||
8 H :fyzz -0.0000 -0.1170 -0.8419 -0.2200 -0.2389
|
||
9 Cl :py -0.0000 0.1559 -0.1737 1.0073 0.7792
|
||
10 Cl :py -0.0000 0.4313 -0.8799 4.6355 2.5269
|
||
11 Cl :py -0.0000 -0.8361 1.9450 -11.4330 -3.1167
|
||
12 Cl :py 0.0000 2.3933 -5.3217 30.8813 1.6709
|
||
13 Cl :py 0.0000 0.1482 0.7551 -2.6401 -0.9536
|
||
14 Cl :dyz 0.0000 0.3178 0.4048 0.1363 0.5577
|
||
15 Cl :dyz -0.0000 -0.5728 -0.6234 -0.2601 -0.4176
|
||
16 Cl :dyz -0.0000 -1.7965 -0.1427 -0.1630 1.5174
|
||
17 Cl :fxxy -0.0650 0.0060 0.0191 -0.1869 -0.0205
|
||
18 Cl :fyyy 0.0217 0.0060 0.0191 -0.1869 -0.0205
|
||
19 Cl :fyzz -0.0000 -0.0139 0.0993 -0.1529 0.0144
|
||
20 Cl :fxxy 0.6503 -0.4080 0.8336 -4.1838 -0.3612
|
||
21 Cl :fyyy -0.2168 -0.4080 0.8336 -4.1838 -0.3612
|
||
22 Cl :fyzz -0.0000 0.9463 0.2165 -4.2544 -1.7381
|
||
23 Cl :g500 -0.0032 0.1139 0.1208 0.0454 0.1479
|
||
24 Cl :g500 0.0011 0.1139 0.1208 0.0454 0.1479
|
||
25 Cl :g500 0.0000 0.0174 0.1039 0.0317 0.2803
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :dxy 0.0018 0.0091 0.0256 -0.1486 -0.0000 0.0006 -0.0685
|
||
2 H :dxy -0.0025 -0.0640 -0.1373 1.3102 0.0000 0.0067 0.3131
|
||
3 H :fxyz 0.0005 0.0025 0.0247 0.0111 0.0000 -0.0049 -0.1166
|
||
4 Cl :dxy 0.1361 -0.9136 0.1179 -0.0898 0.0000 -0.3744 0.0540
|
||
5 Cl :dxy 0.1046 1.5959 -0.1891 0.1580 -0.0000 -2.4791 0.1558
|
||
6 Cl :dxy 0.9748 1.0334 -0.0720 -0.3066 0.0000 -0.6123 -0.0315
|
||
7 Cl :fxyz 0.0011 -0.0032 -0.0961 -0.0462 0.0000 0.0269 0.9275
|
||
8 Cl :fxyz -0.0172 0.0908 0.9839 0.7609 -0.0000 -0.0103 -0.3810
|
||
9 Cl :g500 -0.0167 -0.2970 0.0359 -0.0277 -0.2887 0.4410 0.0379
|
||
10 Cl :g500 -0.0167 -0.2970 0.0359 -0.0277 0.2887 0.4410 0.0379
|
||
11 Cl :g500 -0.0130 -0.2963 0.0316 -0.0173 0.0000 0.3528 -0.4349
|
||
|
||
Orbital 8 9 10
|
||
1 H :dxy 0.0225 0.1431 -1.2516
|
||
2 H :dxy -0.5990 0.5116 0.8484
|
||
3 H :fxyz -0.0554 1.2261 0.2361
|
||
4 Cl :dxy 0.0006 -0.1558 -0.1461
|
||
5 Cl :dxy -0.2859 0.5995 0.4601
|
||
6 Cl :dxy 0.0914 -0.0210 -0.1552
|
||
7 Cl :fxyz 0.8156 0.3984 -0.0455
|
||
8 Cl :fxyz -0.7570 0.2735 0.2730
|
||
9 Cl :g500 -0.0494 -0.0325 -0.0428
|
||
10 Cl :g500 -0.0494 -0.0325 -0.0428
|
||
11 Cl :g500 0.6444 -0.5507 -0.1125
|
||
|
||
Total CPU time used in SIRIUS : 1.48 seconds
|
||
Total wall time used in SIRIUS : 0.41 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:10:34 2020
|
||
Host name : nazare092.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.4464952338033186
|
||
Iter. 1: Coupled cluster CC2 energy : -460.4464604628466304
|
||
Iter. 2: Coupled cluster CC2 energy : -460.4476197235547943
|
||
Iter. 3: Coupled cluster CC2 energy : -460.4476969399277664
|
||
Iter. 4: Coupled cluster CC2 energy : -460.4476536060383864
|
||
Iter. 5: Coupled cluster CC2 energy : -460.4476558796141035
|
||
Iter. 6: Coupled cluster CC2 energy : -460.4476570673228366
|
||
Iter. 7: Coupled cluster CC2 energy : -460.4476568402309340
|
||
Iter. 8: Coupled cluster CC2 energy : -460.4476567873718977
|
||
Iter. 9: Coupled cluster CC2 energy : -460.4476567978683761
|
||
Iter. 10: Coupled cluster CC2 energy : -460.4476567994057632
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.447656799406
|
||
Final 2-norm of the CC vector function: 7.82654084D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0907886517
|
||
|
||
Total MP2 energy: -460.4464952338
|
||
|
||
Total CC2 energy: -460.4476567994
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5098231434 13.8729934329
|
||
2 0.5182323750 14.1018202668
|
||
3 0.5634059981 15.3310570811
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.937833656051907
|
||
@@ 1 2 -459.929424424383683
|
||
@@ 1 3 -459.884250801285134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6511 %
|
||
|
||
Double Excitation Contribution : 3.3489 %
|
||
|
||
||T1||/||T2|| : 5.3722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.907255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.040689 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.038917 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.046592 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.038917 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.046592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9122
|
||
|
||
Printed all single excitations greater than 0.196623
|
||
|
||
Printed all double excitations greater than 0.036600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5455 %
|
||
|
||
Double Excitation Contribution : 2.4545 %
|
||
|
||
||T1||/||T2|| : 6.3041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.694141 |
|
||
| 3 3 | 1 2 | 285 | | -0.694141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047899 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.197530
|
||
|
||
Printed all double excitations greater than 0.031334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4928 %
|
||
|
||
Double Excitation Contribution : 2.5072 %
|
||
|
||
||T1||/||T2|| : 6.2358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | 0.692215 |
|
||
| 3 3 | 2 2 | 286 | | -0.692215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.009919 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.008767 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.013019 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | 0.007330 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.007143 |
|
||
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.009935 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.008685 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.010189 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.012115 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.008236 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.010346 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.013077 |
|
||
| 2 1 2 1 | 7 4 2 5 | 245 176 | 30066 | 0.006944 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | 0.007590 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.008997 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.009919 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.008767 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.013019 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | -0.007330 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.007143 |
|
||
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.009935 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.008685 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.010189 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.012115 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.008236 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.010346 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.013077 |
|
||
| 3 1 3 1 | 7 4 2 5 | 291 176 | 42371 | -0.006944 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | -0.007590 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.008997 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.023779 |
|
||
| 2 2 2 2 | 3 1 2 2 | 241 239 | 29159 | 0.007269 |
|
||
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.014454 |
|
||
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.010115 |
|
||
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.024065 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.014473 |
|
||
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.008679 |
|
||
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.018322 |
|
||
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.006730 |
|
||
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.010680 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.017888 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.017888 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009441 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009441 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.023779 |
|
||
| 3 3 3 3 | 3 1 2 2 | 287 285 | 41326 | -0.007269 |
|
||
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.014454 |
|
||
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.010115 |
|
||
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.024065 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.014473 |
|
||
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.008679 |
|
||
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.018322 |
|
||
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.006730 |
|
||
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.010680 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008042 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.025078 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.010237 |
|
||
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.008428 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.006542 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.009431 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.009155 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.010224 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.015725 |
|
||
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.007944 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.009341 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | 0.008227 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.009177 |
|
||
| 1 2 2 1 | 8 2 2 5 | 166 94 | 61067 | -0.006562 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.027138 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.012467 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.012139 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | 0.016179 |
|
||
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.007499 |
|
||
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.006469 |
|
||
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.008879 |
|
||
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.013348 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | -0.018065 |
|
||
| 4 1 3 2 | 1 8 2 2 | 213 166 | 70022 | 0.006897 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.018547 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008042 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.025078 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.010237 |
|
||
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.008428 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.027138 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.012467 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.012139 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | -0.016179 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.006542 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.009431 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.009155 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.010224 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.015725 |
|
||
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.007944 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.009341 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | -0.008227 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.009177 |
|
||
| 1 3 3 1 | 8 2 2 5 | 188 94 | 89926 | 0.006562 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.018547 |
|
||
| 1 4 3 2 | 8 1 2 2 | 188 127 | 89959 | -0.006897 |
|
||
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.007499 |
|
||
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.006469 |
|
||
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.008879 |
|
||
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.013348 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | 0.018065 |
|
||
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.014338 |
|
||
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.007904 |
|
||
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.007277 |
|
||
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | -0.009207 |
|
||
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.014338 |
|
||
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.007904 |
|
||
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.007277 |
|
||
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | 0.009207 |
|
||
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.012612 |
|
||
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.008850 |
|
||
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.008850 |
|
||
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.012612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.197477
|
||
|
||
Printed all double excitations greater than 0.006334
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4610289950 12.5452371145
|
||
2 0.4856464448 13.2151120004
|
||
3 0.5057893244 13.7632276349
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.986627804418788
|
||
@@ 1 2 -459.962010354577615
|
||
@@ 1 3 -459.941867475028801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2059 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2310 % / 0.5631 %
|
||
|
||
||T1||/||T2|| : 11.1770
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.765403 |
|
||
| 1 1 | 2 5 | 174 | | 0.299010 |
|
||
| 1 1 | 3 5 | 175 | | -0.344739 |
|
||
| 1 1 | 4 5 | 176 | | 0.341485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.005400 |
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.009770 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.005065 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.009250 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.014927 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011617 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.008952 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.005553 |
|
||
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.003954 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004343 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007373 |
|
||
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.004789 |
|
||
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.003583 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005665 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.004993 |
|
||
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | 0.004020 |
|
||
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.004051 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.006481 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.005620 |
|
||
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.005135 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007266 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.009036 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008286 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.005957 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.007636 |
|
||
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.003950 |
|
||
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.004785 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.007181 |
|
||
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | 0.004455 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.009336 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.016029 |
|
||
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.003619 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004641 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.006442 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (+) 28811 | -0.003667 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.006307 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004768 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.006397 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.006912 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.014475 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.017183 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.007980 |
|
||
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.003624 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007787 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.008368 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | 0.003974 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.005343 |
|
||
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.003939 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.003767 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.005435 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.004996 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.007936 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.005798 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.003616 |
|
||
| 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003598 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.009336 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.016029 |
|
||
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.003619 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004641 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.006442 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (+) 40886 | -0.003667 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.006307 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004768 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.006397 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.006912 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.014475 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.017183 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.007980 |
|
||
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.003624 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007787 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.008368 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | 0.003974 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.005343 |
|
||
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.003939 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.003767 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.005435 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.004996 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.007936 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.005798 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.003616 |
|
||
| 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003598 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004297 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.005560 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.004074 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.004589 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.004436 |
|
||
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.003938 |
|
||
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.005307 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.004589 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.004996 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.005307 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.007212 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.007212 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004297 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.004589 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.004996 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.005307 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.005560 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.004074 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.004589 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.004436 |
|
||
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.003938 |
|
||
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.005307 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.007212 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.007212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
|
||
Printed all single excitations greater than 0.199204
|
||
|
||
|
||
Printed all double excitations greater than 0.003565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2565 % / 0.3744 %
|
||
|
||
||T1||/||T2|| : 12.5503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.683253 |
|
||
| 3 3 | 1 2 | 285 | | 0.683253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.029478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.199368
|
||
|
||
|
||
Printed all double excitations greater than 0.015886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2026 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2034 % / 0.5940 %
|
||
|
||
||T1||/||T2|| : 11.1536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.695655 |
|
||
| 3 3 | 1 2 | 285 | | 0.695655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.036275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199201
|
||
|
||
|
||
Printed all double excitations greater than 0.017860
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3433647013 9.3434288116
|
||
2 0.4335957976 11.7987418407
|
||
3 0.4827813025 13.1371475106
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.104292098091435
|
||
@@ 2 2 -460.014061001790196
|
||
@@ 2 3 -459.964875496947116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8129 %
|
||
|
||
Double Excitation Contribution : 3.1871 %
|
||
|
||
||T1||/||T2|| : 5.5115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.929526 |
|
||
| 1 2 | 4 2 | 162 | | 0.235707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.063246 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.050350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.196787
|
||
|
||
Printed all double excitations greater than 0.035705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1027 %
|
||
|
||
Double Excitation Contribution : 2.8973 %
|
||
|
||
||T1||/||T2|| : 5.7892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.236813 |
|
||
| 1 2 | 2 2 | 160 | | -0.560097 |
|
||
| 1 2 | 3 2 | 161 | | 0.740281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.045982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
Printed all single excitations greater than 0.197081
|
||
|
||
Printed all double excitations greater than 0.034043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8633 %
|
||
|
||
Double Excitation Contribution : 3.1367 %
|
||
|
||
||T1||/||T2|| : 5.5570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.777330 |
|
||
| 1 2 | 3 2 | 161 | | 0.589733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.046625 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.047965 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.040683 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.056251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196838
|
||
|
||
Printed all double excitations greater than 0.035422
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3251434296 8.8476027861
|
||
2 0.4047936711 11.0149961105
|
||
3 0.4745403802 12.9129006085
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.122513369808189
|
||
@@ 2 2 -460.042863128291060
|
||
@@ 2 3 -459.973116419217263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0962 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2389 % / 0.6649 %
|
||
|
||
||T1||/||T2|| : 10.4709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.884901 |
|
||
| 1 2 | 2 2 | 160 | | 0.254913 |
|
||
| 1 2 | 3 2 | 161 | | -0.213184 |
|
||
| 1 2 | 4 2 | 162 | | 0.297927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.027444 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.019499 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.022627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199094
|
||
|
||
|
||
Printed all double excitations greater than 0.019014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2272 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2041 % / 0.5687 %
|
||
|
||
||T1||/||T2|| : 11.3311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.360646 |
|
||
| 1 2 | 2 2 | 160 | | -0.470029 |
|
||
| 1 2 | 3 2 | 161 | | 0.765504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004173 |
|
||
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.004641 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.003718 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.004287 |
|
||
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.004014 |
|
||
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | -0.005050 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | 0.003577 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.006113 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005619 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009643 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.004435 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.005423 |
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.004087 |
|
||
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.003957 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.005212 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.007342 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.003779 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.009582 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.007639 |
|
||
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004657 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.006812 |
|
||
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | 0.004016 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.004771 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.006353 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.009464 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.003755 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.005299 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | -0.003648 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005055 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.012575 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.010826 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.005340 |
|
||
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | -0.004132 |
|
||
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.003546 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.005761 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.004769 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.004484 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.012882 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.006623 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006496 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.003965 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.004089 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.007896 |
|
||
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.005185 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.005747 |
|
||
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | 0.004291 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | 0.006244 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004024 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.005123 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004126 |
|
||
| 2 2 1 2 | 13 11 5 1 | 105 226 | (-) 50280 | -0.004317 |
|
||
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | 0.003845 |
|
||
| 2 2 1 2 | 11 12 4 1 | 80 227 | (+) 50478 | -0.003807 |
|
||
| 2 2 1 2 | 12 13 1 1 | 12 228 | (+) 50633 | -0.003594 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005704 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.005777 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006773 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.003914 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.005949 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.014729 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.006703 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.007059 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.011497 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.014859 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.006204 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.007149 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006366 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.006716 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.009134 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.006478 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.005238 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.009297 |
|
||
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | -0.004225 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.007740 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.004388 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004692 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.006553 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.014213 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004004 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005192 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007872 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.003965 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006461 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004136 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.007343 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006465 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.012039 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.004383 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.006084 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.005253 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (-) 50326 | -0.003796 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004123 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.004936 |
|
||
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | -0.004271 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.010622 |
|
||
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.004415 |
|
||
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | -0.003523 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.004626 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004348 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004757 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.004686 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.004719 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006171 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.003725 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.004677 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006461 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004136 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.007343 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006465 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.012039 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.006084 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.003914 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.005949 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | -0.006244 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | -0.004813 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004213 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.004388 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.004383 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | 0.005590 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.003724 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.003965 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.003798 |
|
||
| 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | -0.003537 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | 0.006113 |
|
||
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.003990 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004118 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.004977 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.003965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.199226
|
||
|
||
|
||
Printed all double excitations greater than 0.003516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0537 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2533 % / 0.6930 %
|
||
|
||
||T1||/||T2|| : 10.2311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.817677 |
|
||
| 1 2 | 3 2 | 161 | | 0.542676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.021421 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.023911 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.028604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.199051
|
||
|
||
|
||
Printed all double excitations greater than 0.019456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3433647013 9.3434288116
|
||
2 0.4335957976 11.7987418407
|
||
3 0.4827813025 13.1371475106
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.104292098091378
|
||
@@ 3 2 -460.014061001790196
|
||
@@ 3 3 -459.964875496947116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8129 %
|
||
|
||
Double Excitation Contribution : 3.1871 %
|
||
|
||
||T1||/||T2|| : 5.5115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.929526 |
|
||
| 1 3 | 4 2 | 184 | | 0.235707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.063246 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.050350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.196787
|
||
|
||
Printed all double excitations greater than 0.035705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1027 %
|
||
|
||
Double Excitation Contribution : 2.8973 %
|
||
|
||
||T1||/||T2|| : 5.7892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.236813 |
|
||
| 1 3 | 2 2 | 182 | | -0.560097 |
|
||
| 1 3 | 3 2 | 183 | | 0.740281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.045982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
Printed all single excitations greater than 0.197081
|
||
|
||
Printed all double excitations greater than 0.034043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8633 %
|
||
|
||
Double Excitation Contribution : 3.1367 %
|
||
|
||
||T1||/||T2|| : 5.5570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.777330 |
|
||
| 1 3 | 3 2 | 183 | | 0.589733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.046625 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.056251 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.040683 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.047965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196838
|
||
|
||
Printed all double excitations greater than 0.035422
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3251434296 8.8476027861
|
||
2 0.4047936711 11.0149961105
|
||
3 0.4745403802 12.9129006085
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.122513369808132
|
||
@@ 3 2 -460.042863128291003
|
||
@@ 3 3 -459.973116419217206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0962 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2389 % / 0.6649 %
|
||
|
||
||T1||/||T2|| : 10.4709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.884901 |
|
||
| 1 3 | 2 2 | 182 | | 0.254913 |
|
||
| 1 3 | 3 2 | 183 | | -0.213184 |
|
||
| 1 3 | 4 2 | 184 | | 0.297927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.027444 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.022627 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.019499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199094
|
||
|
||
|
||
Printed all double excitations greater than 0.019014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2272 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2041 % / 0.5687 %
|
||
|
||
||T1||/||T2|| : 11.3311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.360646 |
|
||
| 1 3 | 2 2 | 182 | | -0.470029 |
|
||
| 1 3 | 3 2 | 183 | | 0.765504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004173 |
|
||
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.004641 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.003718 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006461 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004136 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.007343 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006465 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.012039 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.006084 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.003914 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.005949 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.004287 |
|
||
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | -0.005050 |
|
||
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.004014 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | 0.003577 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.006113 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005619 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009643 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.004435 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.005423 |
|
||
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | -0.004813 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004213 |
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.004087 |
|
||
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.003957 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.005212 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.014729 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.006703 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.007059 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.009464 |
|
||
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.005299 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005055 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.010622 |
|
||
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.004415 |
|
||
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | -0.003523 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.004626 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.009297 |
|
||
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | -0.004225 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.007740 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.004388 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004692 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.012575 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.010826 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.005340 |
|
||
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | -0.004132 |
|
||
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.003546 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.005761 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.004769 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.004484 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.006084 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004348 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004757 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004024 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.005123 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004126 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.004686 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.004719 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006171 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.003725 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.004677 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006773 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.007342 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.003779 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.009582 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.007639 |
|
||
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004657 |
|
||
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | -0.004291 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.014859 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.007149 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.006716 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.006812 |
|
||
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | 0.004016 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.004771 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.009134 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.006478 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.005238 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.014213 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007872 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.003965 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.012882 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.006623 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006496 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.003965 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.004089 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.007896 |
|
||
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.005185 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.005747 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006461 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004136 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.007343 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006465 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.012039 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.004383 |
|
||
| 1 2 3 2 | 32 18 1 2 | 169 256 | (-) 57034 | -0.003796 |
|
||
| 1 2 3 2 | 35 18 2 2 | 215 256 | (-) 57080 | -0.004317 |
|
||
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | 0.003845 |
|
||
| 1 2 3 2 | 7 19 1 2 | 144 257 | (+) 57232 | -0.003807 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.004936 |
|
||
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | -0.004271 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005704 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.003914 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.005949 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.004388 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.004383 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.003965 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.011497 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.006353 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.006553 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | -0.003537 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | 0.006244 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | -0.006113 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.005253 |
|
||
| 4 1 1 2 | 1 32 4 2 | 34 190 | (+) 96278 | 0.003594 |
|
||
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.003990 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004004 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004118 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | 0.005590 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | 0.006244 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.004977 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.006204 |
|
||
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.003755 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004123 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.005777 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006366 |
|
||
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | 0.003648 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005192 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.003724 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.003965 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.003798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.199226
|
||
|
||
|
||
Printed all double excitations greater than 0.003516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0537 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2533 % / 0.6930 %
|
||
|
||
||T1||/||T2|| : 10.2311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.817677 |
|
||
| 1 3 | 3 2 | 183 | | 0.542676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.023911 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.028604 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.021421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.199051
|
||
|
||
|
||
Printed all double excitations greater than 0.019456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 80
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5182323468 14.1018194995
|
||
2 0.5217580964 14.1977600262
|
||
3 0.5595423825 15.2259227513
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.929424452580065
|
||
@@ 4 2 -459.925898702990821
|
||
@@ 4 3 -459.888114416929227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0356 %
|
||
|
||
Double Excitation Contribution : 2.9644 %
|
||
|
||
||T1||/||T2|| : 5.7213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.692328 |
|
||
| 3 2 | 1 2 | 79 | | 0.692321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050727 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044819 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044819 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.197013
|
||
|
||
Printed all double excitations greater than 0.034435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1867 %
|
||
|
||
Double Excitation Contribution : 2.8133 %
|
||
|
||
||T1||/||T2|| : 5.8776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.691984 |
|
||
| 3 2 | 1 2 | 79 | | 0.691986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042283 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042283 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042282 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.197167
|
||
|
||
Printed all double excitations greater than 0.033546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4679 %
|
||
|
||
Double Excitation Contribution : 2.5321 %
|
||
|
||
||T1||/||T2|| : 6.2042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | -0.690640 |
|
||
| 3 2 | 2 2 | 80 | | 0.690645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007612 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007612 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010311 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009399 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010311 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009399 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.006403 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.009475 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.009232 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.010108 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.027235 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.008020 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012526 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.027235 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.012526 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.008224 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.012141 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | 20905 | -0.006542 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.016099 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.012140 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.016098 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.027235 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.012140 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.012526 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.016099 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.006403 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.009475 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.008223 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.009232 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.010108 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.027235 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.012140 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.008020 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | 41795 | 0.006542 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012526 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.016098 |
|
||
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.006407 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.013307 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007544 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007545 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.006407 |
|
||
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.006407 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.006408 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.013308 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.007545 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.013307 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.013308 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.007545 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.009172 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.006892 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.009918 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.010056 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.007251 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.007484 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008861 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.009172 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.009763 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.011931 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.012876 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.015897 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010172 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.007469 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.012582 |
|
||
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | 0.006976 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.011221 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.014287 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007894 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.007251 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.025123 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.008701 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.010121 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.012265 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.012582 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.008484 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008718 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008284 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.006994 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.014288 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007893 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.007250 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.009172 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.009743 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.008691 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.012823 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014288 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.007203 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.007893 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.016167 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.008701 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.010550 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.012582 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010530 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008765 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.006589 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.012582 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.006892 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.009917 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.010055 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.007250 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.007484 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008861 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.009172 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.010121 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.012265 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.012582 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.008484 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.009763 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.011931 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.012877 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010530 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008765 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.006588 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.012582 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.012582 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.011221 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.016167 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.008701 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008718 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008284 |
|
||
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | -0.006976 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.009743 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.008692 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.012824 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.014288 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.007203 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.007893 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.010550 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.012582 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.025123 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.008701 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.015897 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010172 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.007469 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.006994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.197452
|
||
|
||
Printed all double excitations greater than 0.006365
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 80
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5057892122 13.7632245831
|
||
2 0.5229029765 14.2289137974
|
||
3 0.5341279834 14.5343617742
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.941867587182230
|
||
@@ 4 2 -459.924753822929745
|
||
@@ 4 3 -459.913528815981806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2026 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2034 % / 0.5940 %
|
||
|
||
||T1||/||T2|| : 11.1537
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.695655 |
|
||
| 3 2 | 1 2 | 79 | | 0.695655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019597 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.199201
|
||
|
||
|
||
Printed all double excitations greater than 0.017860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0849 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2115 % / 0.7035 %
|
||
|
||
||T1||/||T2|| : 10.4059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.698753 |
|
||
| 3 2 | 1 2 | 79 | | 0.698754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024373 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199083
|
||
|
||
|
||
Printed all double excitations greater than 0.019132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3716 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1494 % / 0.4791 %
|
||
|
||
||T1||/||T2|| : 12.5749
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.690936 |
|
||
| 3 2 | 2 2 | 80 | | 0.690925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003659 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003660 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005062 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004582 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005062 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004582 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003544 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.003972 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.007638 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004531 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005212 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.012689 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006083 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.004337 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.004891 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.003463 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.005277 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.007322 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005213 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.012690 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.003463 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.005277 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006083 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.007322 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003544 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.003973 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.007638 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.004338 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.004891 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004531 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | 0.003518 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.004973 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003566 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004812 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003565 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.003242 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004088 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.003242 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.006619 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.003727 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004812 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006837 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.006619 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | -0.003518 |
|
||
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | 0.003250 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.004490 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.003727 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.004973 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.003947 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.003205 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.007007 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | -0.004742 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.005954 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.004765 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.003568 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.003661 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.004027 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004334 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | 0.003353 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | -0.003273 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004528 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.004608 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.004517 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.005612 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003913 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006099 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006149 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.004995 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.003726 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004230 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.012303 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.003534 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.003604 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005617 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004350 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003782 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004336 |
|
||
| 3 1 2 1 | 15 1 1 5 | 70 173 | (+) 75083 | -0.003210 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | -0.003193 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004086 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.003465 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006478 |
|
||
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003375 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004685 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004249 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.006197 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006140 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007054 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.003474 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003920 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.007806 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.003585 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004193 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004127 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005123 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006227 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004779 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | -0.003551 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.003947 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.003205 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.007007 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | -0.004743 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.005955 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.004766 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.003569 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.003662 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.004028 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004334 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | 0.003353 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | 0.003273 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004528 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.003604 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005617 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004350 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.004608 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.004518 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.005612 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003913 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006099 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004779 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | -0.003551 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004230 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006478 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.007805 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.003585 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003782 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004336 |
|
||
| 3 3 2 3 | 2 8 2 1 | 80 269 | (+) 89205 | -0.003210 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | -0.003193 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004086 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004685 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004249 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.006198 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006140 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007054 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.003474 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003920 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005124 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006227 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.012303 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.003535 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004193 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006149 |
|
||
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004127 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003375 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.004995 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.003726 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.003465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.199371
|
||
|
||
|
||
Printed all double excitations greater than 0.003171
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.4476567994057632
|
||
Iter. 1: Coupled cluster CCSD energy : -460.4569677153973544
|
||
Iter. 2: Coupled cluster CCSD energy : -460.4613657865366463
|
||
Iter. 3: Coupled cluster CCSD energy : -460.4613251956591853
|
||
Iter. 4: Coupled cluster CCSD energy : -460.4613007294709064
|
||
Iter. 5: Coupled cluster CCSD energy : -460.4613092967296666
|
||
Iter. 6: Coupled cluster CCSD energy : -460.4613089373319781
|
||
Iter. 7: Coupled cluster CCSD energy : -460.4613087459685516
|
||
Iter. 8: Coupled cluster CCSD energy : -460.4613088283704201
|
||
Iter. 9: Coupled cluster CCSD energy : -460.4613088154077900
|
||
Iter. 10: Coupled cluster CCSD energy : -460.4613088105275551
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.461308810528
|
||
Final 2-norm of the CC vector function: 2.14371579D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0907886517
|
||
|
||
Total RSTAR energy: -460.4476567994
|
||
|
||
Total CCSD energy: -460.4613088105
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5063756552 13.7791825088
|
||
2 0.5151968530 14.0192195099
|
||
3 0.5585129720 15.1979110660
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.954933155305127
|
||
@@ 1 2 -459.946111957557264
|
||
@@ 1 3 -459.902795838575798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5201 %
|
||
|
||
Double Excitation Contribution : 4.4799 %
|
||
|
||
||T1||/||T2|| : 4.6176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.897780 |
|
||
| 1 1 | 4 5 | 176 | | 0.203407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.046753 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.045009 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.045009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9239
|
||
|
||
Printed all single excitations greater than 0.195469
|
||
|
||
Printed all double excitations greater than 0.042331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6986 %
|
||
|
||
Double Excitation Contribution : 3.3014 %
|
||
|
||
||T1||/||T2|| : 5.4120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.690616 |
|
||
| 3 3 | 1 2 | 285 | | -0.690616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.053486 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.053486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.196671
|
||
|
||
Printed all double excitations greater than 0.036340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4676 %
|
||
|
||
Double Excitation Contribution : 3.5324 %
|
||
|
||
||T1||/||T2|| : 5.2259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | 0.688124 |
|
||
| 3 3 | 2 2 | 286 | | -0.688124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.012613 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.010971 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.016640 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | 0.008479 |
|
||
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.010725 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.008935 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.009120 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.012171 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.008794 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.010362 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.014468 |
|
||
| 2 1 2 1 | 7 4 2 5 | 245 176 | 30066 | 0.007594 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | 0.010010 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.009420 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.012613 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.010971 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.016640 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | -0.008479 |
|
||
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.010725 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.008935 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.009120 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.012171 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.008794 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.010362 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.014468 |
|
||
| 3 1 3 1 | 7 4 2 5 | 291 176 | 42371 | -0.007594 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | -0.010010 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.009420 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.029224 |
|
||
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.014846 |
|
||
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.009873 |
|
||
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.026733 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.016906 |
|
||
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.010632 |
|
||
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.022510 |
|
||
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.007783 |
|
||
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.011495 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.019767 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.019767 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009610 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009610 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.029224 |
|
||
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.014846 |
|
||
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.009873 |
|
||
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.026733 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.016906 |
|
||
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.010632 |
|
||
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.022510 |
|
||
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.007783 |
|
||
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.011495 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008345 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.029845 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.012913 |
|
||
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.008909 |
|
||
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.011081 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.009540 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.009573 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.011731 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.010695 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.014195 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.017240 |
|
||
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.010082 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.011442 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | 0.009988 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.009965 |
|
||
| 1 2 2 1 | 6 2 2 5 | 164 94 | 60738 | 0.007910 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.031383 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.015931 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.014350 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | 0.019464 |
|
||
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.007970 |
|
||
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.009142 |
|
||
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.007556 |
|
||
| 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | -0.007567 |
|
||
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.009883 |
|
||
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.015197 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | -0.021866 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.021854 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008345 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.029845 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.012913 |
|
||
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.008909 |
|
||
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.011081 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.009540 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.031383 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.015931 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.014350 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | -0.019464 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.009573 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.011731 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.010695 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.014195 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.017240 |
|
||
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.010082 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.011442 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | -0.009988 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.009965 |
|
||
| 1 3 3 1 | 6 2 2 5 | 186 94 | 89553 | -0.007910 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.021854 |
|
||
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.007970 |
|
||
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.009142 |
|
||
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.007556 |
|
||
| 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | -0.007567 |
|
||
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.009883 |
|
||
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.015197 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | 0.021866 |
|
||
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.020280 |
|
||
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.011954 |
|
||
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.011278 |
|
||
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | -0.012962 |
|
||
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.020280 |
|
||
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.011954 |
|
||
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.011278 |
|
||
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | 0.012962 |
|
||
| 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | -0.008151 |
|
||
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.017139 |
|
||
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.008627 |
|
||
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.008627 |
|
||
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012173 |
|
||
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012173 |
|
||
| 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | 0.008151 |
|
||
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.017139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.196436
|
||
|
||
Printed all double excitations greater than 0.007518
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4571764028 12.4404027475
|
||
2 0.4841757453 13.1750922295
|
||
3 0.5036350272 13.7046062272
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.004132407757027
|
||
@@ 1 2 -459.977133065264127
|
||
@@ 1 3 -459.957673783309986
|
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Analysis of the Coupled Cluster Excitation Vector Number : 1
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-------------------------------------------------------------
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Excitation Energy : 12.4404 eV
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CC_PRAM:Overall Contribution of the Different Components
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--------------------------------------------------------
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Single Excitation Contribution : 98.9564 %
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Double Excitation Contribution (+/-): 0.2288 % / 0.8148 %
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||T1||/||T2|| : 9.7376
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 1 1 | 1 5 | 173 | | 0.760773 |
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| 1 1 | 2 5 | 174 | | 0.301594 |
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| 1 1 | 3 5 | 175 | | -0.349772 |
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| 1 1 | 4 5 | 176 | | 0.346655 |
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+-----------------------------------------------------------------------------+
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| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.005011 |
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| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.010343 |
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| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.004445 |
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| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.010099 |
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| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.016817 |
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| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.010829 |
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| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011070 |
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| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.006524 |
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| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004956 |
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| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005235 |
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| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007271 |
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| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006267 |
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| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004631 |
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| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.007053 |
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| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.006793 |
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| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | 0.004831 |
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| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.004276 |
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| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.008861 |
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| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.004738 |
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| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.006874 |
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| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.005810 |
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| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007489 |
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| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.010364 |
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| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008496 |
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| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.006325 |
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| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009222 |
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| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.004613 |
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| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004845 |
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| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005646 |
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| 1 1 1 1 | 8 3 5 5 | 180 175 | (-) 16285 | 0.004212 |
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| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.008526 |
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| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | 0.005013 |
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| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.007974 |
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| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.016705 |
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| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.004447 |
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| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004914 |
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| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008074 |
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| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.007698 |
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| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004667 |
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| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.007760 |
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| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004261 |
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| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008698 |
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| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.014717 |
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| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.017240 |
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| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.010920 |
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| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007725 |
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| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.008784 |
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| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | -0.004097 |
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| 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | 0.004174 |
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| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.005280 |
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| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.005364 |
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| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005457 |
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| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005237 |
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| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.008003 |
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| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.005812 |
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| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.007974 |
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| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.016705 |
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| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.004447 |
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| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004914 |
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| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008074 |
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| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.007698 |
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| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004667 |
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| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.007760 |
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| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004261 |
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| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008698 |
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| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.014717 |
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| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.017240 |
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| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.010920 |
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| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007725 |
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| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.008784 |
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| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | -0.004097 |
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| 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | 0.004174 |
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| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.005280 |
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| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.005364 |
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| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005457 |
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| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005237 |
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| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.008003 |
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| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.005812 |
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| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004793 |
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| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.007581 |
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| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004103 |
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| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005074 |
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| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.004310 |
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| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.005401 |
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| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | -0.004161 |
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| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005002 |
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| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.006521 |
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| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.005953 |
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| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.005737 |
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| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005002 |
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| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005237 |
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| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.005737 |
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| 1 1 2 2 | 2 1 2 2 | 160 159 | (-) 60157 | 0.004138 |
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| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.010226 |
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| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | 0.004889 |
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| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | -0.004259 |
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| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005043 |
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| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.004651 |
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| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.010226 |
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| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | -0.004259 |
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| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.005043 |
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| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.004651 |
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| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004793 |
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| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005002 |
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| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005237 |
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| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.005737 |
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| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.007581 |
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| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004103 |
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| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005074 |
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| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.004310 |
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| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.005401 |
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| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | -0.004161 |
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| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005002 |
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| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.006521 |
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| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.005953 |
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| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.005737 |
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| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.010226 |
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| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.004651 |
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| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | 0.004259 |
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| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.005043 |
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| 1 1 3 3 | 2 1 2 2 | 182 181 | (-) 88906 | 0.004138 |
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| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.010226 |
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| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | 0.004889 |
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| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | 0.004259 |
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| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005043 |
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| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.004651 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9587
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Printed all single excitations greater than 0.198954
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Printed all double excitations greater than 0.004086
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Analysis of the Coupled Cluster Excitation Vector Number : 2
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-------------------------------------------------------------
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Excitation Energy : 13.1751 eV
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CC_PRAM:Overall Contribution of the Different Components
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--------------------------------------------------------
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Single Excitation Contribution : 99.2332 %
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Double Excitation Contribution (+/-): 0.2870 % / 0.4798 %
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||T1||/||T2|| : 11.3763
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 2 2 | 1 2 | 239 | | 0.680548 |
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| 3 3 | 1 2 | 285 | | 0.680548 |
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+-----------------------------------------------------------------------------+
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| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.032016 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9630
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Printed all single excitations greater than 0.199232
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Printed all double excitations greater than 0.017513
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Analysis of the Coupled Cluster Excitation Vector Number : 3
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-------------------------------------------------------------
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Excitation Energy : 13.7046 eV
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CC_PRAM:Overall Contribution of the Different Components
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--------------------------------------------------------
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Single Excitation Contribution : 99.0259 %
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Double Excitation Contribution (+/-): 0.1857 % / 0.7884 %
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||T1||/||T2|| : 10.0825
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 2 2 | 1 2 | 239 | | -0.693926 |
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| 3 3 | 1 2 | 285 | | 0.693926 |
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+-----------------------------------------------------------------------------+
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| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.039524 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9822
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Printed all single excitations greater than 0.199023
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Printed all double excitations greater than 0.019740
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*******************************************************************************
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--------------------------
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Symmetry class Nr.: 2
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Multiplicity : 1
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--------------------------
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Length of Excitation vectors in this class is: 101465
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Converging for 3 roots.
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Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
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Start vector is a CC2 RE vector
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Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
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Start vector is a CC2 RE vector
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Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
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Start vector is a CC2 RE vector
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SYMMETRY CLASS NR. 2
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MULTIPLICITY 1
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CCSD right excitation energies:
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====================================
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(conversion factor used: 1 au = 27.2113957 eV)
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Excitation no. Hartree eV
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-------------- ------- --
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1 0.3420556881 9.3078087505
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2 0.4301957414 11.7062216034
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3 0.4805676938 13.0769121561
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Total excited state energies for states of symmetry/spin 2 1
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Excitation no. Energy (Hartree)
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-------------------------------------
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@@ 2 1 -460.119253122411578
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@@ 2 2 -460.031113069175603
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@@ 2 3 -459.980741116682452
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Analysis of the Coupled Cluster Excitation Vector Number : 1
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-------------------------------------------------------------
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Excitation Energy : 9.3078 eV
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CC_PRAM:Overall Contribution of the Different Components
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--------------------------------------------------------
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Single Excitation Contribution : 96.0302 %
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Double Excitation Contribution : 3.9698 %
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||T1||/||T2|| : 4.9183
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 1 2 | 1 2 | 159 | | 0.919294 |
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| 1 2 | 4 2 | 162 | | 0.243596 |
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+-----------------------------------------------------------------------------+
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| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.065239 |
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| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.047880 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9545
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Printed all single excitations greater than 0.195990
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Printed all double excitations greater than 0.039849
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|
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Analysis of the Coupled Cluster Excitation Vector Number : 2
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-------------------------------------------------------------
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Excitation Energy : 11.7062 eV
|
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|
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|
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CC_PRAM:Overall Contribution of the Different Components
|
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--------------------------------------------------------
|
||
|
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Single Excitation Contribution : 96.1152 %
|
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|
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Double Excitation Contribution : 3.8848 %
|
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|
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||T1||/||T2|| : 4.9741
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|
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Norm of Total Amplitude Vector : 1.0000
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|
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|
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+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
|
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| Index | a b i j | NAI NBJ | NAIBJ | |
|
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+=============================================================================+
|
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| 1 2 | 1 2 | 159 | | 0.253868 |
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| 1 2 | 2 2 | 160 | | -0.538531 |
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| 1 2 | 3 2 | 161 | | 0.743637 |
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+-----------------------------------------------------------------------------+
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| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.054989 |
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+=============================================================================+
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|
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Norm of Printed Amplitude Vector : 0.9542
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Printed all single excitations greater than 0.196077
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Printed all double excitations greater than 0.039420
|
||
|
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|
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Analysis of the Coupled Cluster Excitation Vector Number : 3
|
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-------------------------------------------------------------
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|
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Excitation Energy : 13.0769 eV
|
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|
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|
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CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
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Single Excitation Contribution : 96.0318 %
|
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|
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Double Excitation Contribution : 3.9682 %
|
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||T1||/||T2|| : 4.9194
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|
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Norm of Total Amplitude Vector : 1.0000
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|
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+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
|
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+=============================================================================+
|
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| 1 2 | 2 2 | 160 | | 0.782887 |
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| 1 2 | 3 2 | 161 | | 0.573626 |
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+-----------------------------------------------------------------------------+
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| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.047343 |
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| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.051950 |
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| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.042842 |
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| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.061175 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9759
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|
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Printed all single excitations greater than 0.195992
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Printed all double excitations greater than 0.039841
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|
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*******************************************************************************
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|
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--------------------------
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Symmetry class Nr.: 2
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Multiplicity : 3
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--------------------------
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|
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Length of Excitation vectors in this class is: 202707
|
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Converging for 3 roots.
|
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Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
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Start vector is a CC2 RE vector
|
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Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
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Start vector is a CC2 RE vector
|
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Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
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Start vector is a CC2 RE vector
|
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|
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|
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SYMMETRY CLASS NR. 2
|
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MULTIPLICITY 3
|
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|
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|
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CCSD right excitation energies:
|
||
====================================
|
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(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3236779843 8.8077259906
|
||
2 0.4023415541 10.9482706129
|
||
3 0.4726970154 12.8627401017
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.137630826246550
|
||
@@ 2 2 -460.058967256402354
|
||
@@ 2 3 -459.988611795101065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2124 % / 0.8519 %
|
||
|
||
||T1||/||T2|| : 9.6417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.876185 |
|
||
| 1 2 | 2 2 | 160 | | 0.264456 |
|
||
| 1 2 | 3 2 | 161 | | -0.223098 |
|
||
| 1 2 | 4 2 | 162 | | 0.304796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.029035 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.022058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198933
|
||
|
||
|
||
Printed all double excitations greater than 0.020633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0472 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1921 % / 0.7608 %
|
||
|
||
||T1||/||T2|| : 10.1957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.373139 |
|
||
| 1 2 | 2 2 | 160 | | -0.456231 |
|
||
| 1 2 | 3 2 | 161 | | 0.767610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005367 |
|
||
| 2 1 1 1 | 17 16 3 3 | 63 102 | (-) 22586 | 0.004002 |
|
||
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.005588 |
|
||
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.003969 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.004246 |
|
||
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004326 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.004430 |
|
||
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.004611 |
|
||
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | -0.005065 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.006885 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005078 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010960 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.006065 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | -0.004078 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006720 |
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.004589 |
|
||
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.004561 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.006261 |
|
||
| 2 2 1 2 | 3 4 2 1 | 26 219 | (-) 48640 | 0.003919 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.006839 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.004217 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.009606 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.007781 |
|
||
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004764 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.008103 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006015 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.005298 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.009176 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.005247 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005120 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.011852 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.009746 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006098 |
|
||
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.004408 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.007877 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.005126 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004648 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.005557 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.015785 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008210 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007509 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005621 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005311 |
|
||
| 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | 0.004013 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.007542 |
|
||
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.004105 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006035 |
|
||
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.003911 |
|
||
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | 0.004777 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | 0.007213 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.005982 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004636 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005934 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.005835 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006880 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.004989 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007813 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.015204 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.006135 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.007956 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.011007 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.015366 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005624 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.007046 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006229 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.007348 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.009630 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.007450 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.005674 |
|
||
| 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | -0.004115 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.011470 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.010232 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.006353 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005704 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004431 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.005952 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.016110 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.003982 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004634 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008743 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005621 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006876 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.003955 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.008364 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006171 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.014070 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.005965 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.007529 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.004935 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004160 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.004938 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.011550 |
|
||
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.004332 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005090 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004563 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004735 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.004556 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005051 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.005987 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.005644 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006876 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.003955 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.008364 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006171 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.014070 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.007529 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.004989 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007813 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | -0.007213 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | -0.005552 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004750 |
|
||
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004052 |
|
||
| 4 3 1 1 | 10 6 4 3 | 43 52 | (-) 76001 | 0.003919 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.006353 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.005965 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004431 |
|
||
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.004408 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | 0.006163 |
|
||
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.003964 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004494 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005621 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.004373 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | 0.006938 |
|
||
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.004198 |
|
||
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.004015 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004655 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.005524 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.199045
|
||
|
||
|
||
Printed all double excitations greater than 0.003904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2301 % / 0.8855 %
|
||
|
||
||T1||/||T2|| : 9.4146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.821347 |
|
||
| 1 2 | 3 2 | 161 | | 0.533712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.024774 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.030976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198881
|
||
|
||
|
||
Printed all double excitations greater than 0.021125
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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 0.3420556881 9.3078087505
|
||
2 0.4301957414 11.7062216034
|
||
3 0.4805676938 13.0769121561
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.119253122412772
|
||
@@ 3 2 -460.031113069176740
|
||
@@ 3 3 -459.980741116683703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0302 %
|
||
|
||
Double Excitation Contribution : 3.9698 %
|
||
|
||
||T1||/||T2|| : 4.9183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.919294 |
|
||
| 1 3 | 4 2 | 184 | | 0.243596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.065239 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.047880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
Printed all single excitations greater than 0.195990
|
||
|
||
Printed all double excitations greater than 0.039849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1152 %
|
||
|
||
Double Excitation Contribution : 3.8848 %
|
||
|
||
||T1||/||T2|| : 4.9741
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.253868 |
|
||
| 1 3 | 2 2 | 182 | | -0.538531 |
|
||
| 1 3 | 3 2 | 183 | | 0.743637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.054989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.196077
|
||
|
||
Printed all double excitations greater than 0.039420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0318 %
|
||
|
||
Double Excitation Contribution : 3.9682 %
|
||
|
||
||T1||/||T2|| : 4.9194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.782887 |
|
||
| 1 3 | 3 2 | 183 | | 0.573626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.047343 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.061175 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.042842 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.051950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.195992
|
||
|
||
Printed all double excitations greater than 0.039841
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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 0.3236779843 8.8077259906
|
||
2 0.4023415541 10.9482706129
|
||
3 0.4726970154 12.8627401016
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.137630826247516
|
||
@@ 3 2 -460.058967256403491
|
||
@@ 3 3 -459.988611795102258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2124 % / 0.8519 %
|
||
|
||
||T1||/||T2|| : 9.6417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.876185 |
|
||
| 1 3 | 2 2 | 182 | | 0.264456 |
|
||
| 1 3 | 3 2 | 183 | | -0.223098 |
|
||
| 1 3 | 4 2 | 184 | | 0.304796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.029035 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.022058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198933
|
||
|
||
|
||
Printed all double excitations greater than 0.020633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0472 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1921 % / 0.7608 %
|
||
|
||
||T1||/||T2|| : 10.1957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.373139 |
|
||
| 1 3 | 2 2 | 182 | | -0.456231 |
|
||
| 1 3 | 3 2 | 183 | | 0.767610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005367 |
|
||
| 3 1 1 1 | 17 16 3 3 | 63 102 | (-) 22586 | 0.004002 |
|
||
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.005588 |
|
||
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.003969 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.004246 |
|
||
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004326 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006876 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.003955 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.008364 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006171 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.014070 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.007529 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.004989 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007813 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.004430 |
|
||
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | -0.005065 |
|
||
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.004611 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.006885 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005078 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010960 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.006065 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | -0.004078 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006720 |
|
||
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | -0.005552 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004750 |
|
||
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004052 |
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.004589 |
|
||
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.004561 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.006261 |
|
||
| 3 2 1 2 | 21 11 4 2 | 90 249 | (-) 55394 | -0.003919 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.015204 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.006135 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.007956 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.009176 |
|
||
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.005247 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005120 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.011550 |
|
||
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.004332 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005090 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.011470 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.010232 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.006353 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005704 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004431 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.011852 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.009746 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006098 |
|
||
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.004408 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.007877 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.005126 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004648 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.005557 |
|
||
| 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | 0.004013 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.007529 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004563 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004735 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.005982 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004636 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.004556 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005051 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.005987 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.005644 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006880 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.006839 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.004217 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.009606 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.007781 |
|
||
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004764 |
|
||
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | -0.004777 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.015366 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.007046 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.007348 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.008103 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006015 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.009630 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.007450 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.005674 |
|
||
| 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | -0.004115 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.016110 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008743 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005621 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.015785 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008210 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007509 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005621 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005311 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.007542 |
|
||
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.004105 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006035 |
|
||
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.003911 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006876 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.003955 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.008364 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006171 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.014070 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.005965 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.004938 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005934 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.004989 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007813 |
|
||
| 4 2 1 1 | 10 6 2 3 | 21 52 | (-) 75979 | 0.003919 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.006353 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.005965 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004431 |
|
||
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.004408 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005621 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.011007 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.005298 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.005952 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | 0.007213 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | -0.006938 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.004935 |
|
||
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.004198 |
|
||
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.004015 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.003982 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004655 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | 0.006163 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | 0.007213 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.005524 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005624 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.003964 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004160 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.005835 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006229 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004634 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004494 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005621 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.004373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.199045
|
||
|
||
|
||
Printed all double excitations greater than 0.003904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2301 % / 0.8855 %
|
||
|
||
||T1||/||T2|| : 9.4146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.821347 |
|
||
| 1 3 | 3 2 | 183 | | 0.533712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.024774 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.030976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198881
|
||
|
||
|
||
Printed all double excitations greater than 0.021125
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5151967405 14.0192164498
|
||
2 0.5186860230 14.1141646571
|
||
3 0.5536193110 15.0647477785
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.946112070013498
|
||
@@ 4 2 -459.942622787493235
|
||
@@ 4 3 -459.907689499497849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0692 %
|
||
|
||
Double Excitation Contribution : 3.9308 %
|
||
|
||
||T1||/||T2|| : 4.9437
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.688364 |
|
||
| 3 2 | 1 2 | 79 | | 0.688364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.058165 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.048461 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.048461 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.058165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.196030
|
||
|
||
Printed all double excitations greater than 0.039653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2694 %
|
||
|
||
Double Excitation Contribution : 3.7306 %
|
||
|
||
||T1||/||T2|| : 5.0799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.688084 |
|
||
| 3 2 | 1 2 | 79 | | 0.688084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.045713 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045713 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.045713 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.045713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.196234
|
||
|
||
Printed all double excitations greater than 0.038630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2769 %
|
||
|
||
Double Excitation Contribution : 3.7231 %
|
||
|
||
||T1||/||T2|| : 5.0852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | -0.685590 |
|
||
| 3 2 | 2 2 | 80 | | 0.685589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009712 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010979 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009712 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010979 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.009169 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.011675 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010847 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.013815 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032487 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.010141 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016303 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032487 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016303 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.010203 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.015770 |
|
||
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.007913 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.019614 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.015770 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.019614 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032487 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.015770 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016303 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.019614 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.009169 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.011675 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.010203 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010847 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.013815 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032487 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.015770 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.010141 |
|
||
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.007913 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016303 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.019614 |
|
||
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.008495 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | 0.008486 |
|
||
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.008054 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.015294 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.008495 |
|
||
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.008495 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | 0.008486 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | -0.008486 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.008054 |
|
||
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.008054 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.008495 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | 0.008486 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.008054 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.015294 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.015294 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.015294 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012379 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.008020 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.009142 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.011677 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.009894 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008944 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012379 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.010702 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.012265 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.014446 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.016783 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010215 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.007735 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.017738 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.012654 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.020691 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012106 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.011677 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.008610 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032666 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.008178 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.013645 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.014674 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.017738 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012254 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008591 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008902 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.007791 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.020691 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012106 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.011677 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012379 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.012595 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.011401 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.016764 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.020691 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.008383 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012106 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.016809 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.008178 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.010578 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.017738 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.008699 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.017738 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.008610 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.008020 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.009142 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.011677 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.009894 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008944 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012379 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.013645 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.014674 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.017738 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012254 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.010702 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.012265 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.014446 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.008699 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.017738 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.017738 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.012654 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.016809 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.008178 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008591 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008902 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.012595 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.011401 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.016764 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.020691 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.008383 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012106 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.010578 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.017738 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032666 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.008178 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.016783 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010215 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.007735 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.007791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.196242
|
||
|
||
Printed all double excitations greater than 0.007718
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5036341735 13.7045829974
|
||
2 0.5192345432 14.1290906492
|
||
3 0.5299577168 14.4208830475
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.957674636991044
|
||
@@ 4 2 -459.942074267362102
|
||
@@ 4 3 -459.931351093706382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0258 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1857 % / 0.7885 %
|
||
|
||
||T1||/||T2|| : 10.0823
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.693927 |
|
||
| 3 2 | 1 2 | 79 | | 0.693927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.021723 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.021723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.199023
|
||
|
||
|
||
Printed all double excitations greater than 0.019740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8407 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1962 % / 0.9631 %
|
||
|
||
||T1||/||T2|| : 9.2336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.697199 |
|
||
| 3 2 | 1 2 | 79 | | 0.697199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.028005 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.028005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198837
|
||
|
||
|
||
Printed all double excitations greater than 0.021534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1441 % / 0.7067 %
|
||
|
||
||T1||/||T2|| : 10.7955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.689310 |
|
||
| 3 2 | 2 2 | 80 | | 0.689310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003727 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003727 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005334 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005578 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005334 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005578 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004385 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004598 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.003695 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008264 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005549 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004911 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016309 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008269 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.004653 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005635 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.007398 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009356 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004911 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016309 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.007398 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008269 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009356 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004385 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004598 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.003695 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008264 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.004653 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005635 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005549 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005430 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004941 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.004067 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.004544 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.004210 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.004526 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.004067 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004988 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.004544 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.004210 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.004526 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.007923 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004048 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004941 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006511 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.007923 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.004805 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004048 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005430 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.003819 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.006714 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | -0.003979 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.005811 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.004421 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.006030 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.004933 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004588 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006264 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.005358 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.004074 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.006024 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003821 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007184 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005964 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005193 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004020 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004397 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.015828 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004695 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006690 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005920 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004201 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004024 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004560 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004664 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004086 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005352 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.006383 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.005813 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008438 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006254 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010698 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004236 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006057 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008633 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.003858 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004279 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005384 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009044 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004366 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003829 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.003819 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.006714 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | -0.003979 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.005811 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.004421 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.006030 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.004933 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004588 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006264 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004695 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006690 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005920 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004201 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.005358 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.004074 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.006024 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003821 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007184 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004366 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003829 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004397 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005352 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008633 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.003858 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004024 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004560 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004664 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.006383 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.005813 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008438 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006254 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010698 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004236 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006057 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005384 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009044 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.015828 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004279 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005964 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005193 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004020 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.199147
|
||
|
||
|
||
Printed all double excitations greater than 0.003689
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.4613088105275551
|
||
Iter. 1: Coupled cluster CC3 energy : -460.4717767742784531
|
||
Iter. 2: Coupled cluster CC3 energy : -460.4721417578799674
|
||
Iter. 3: Coupled cluster CC3 energy : -460.4722979349275533
|
||
Iter. 4: Coupled cluster CC3 energy : -460.4723022863332744
|
||
Iter. 5: Coupled cluster CC3 energy : -460.4722985107584350
|
||
Iter. 6: Coupled cluster CC3 energy : -460.4722987602290800
|
||
Iter. 7: Coupled cluster CC3 energy : -460.4722988329055511
|
||
Iter. 8: Coupled cluster CC3 energy : -460.4722988159583679
|
||
Iter. 9: Coupled cluster CC3 energy : -460.4722988164012918
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.472298816401
|
||
Final 2-norm of the CC vector function: 1.60432496D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0907886517
|
||
|
||
Total RSTAR energy: -460.4613088105
|
||
|
||
Total CC3 energy: -460.4722988164
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.558513
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5037044138 13.7064943312
|
||
2 0.5129659598 13.9585138182
|
||
3 0.5574370291 15.1686331723
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.968594402637223
|
||
@@ 1 2 -459.959332856623064
|
||
@@ 1 3 -459.914861787278994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3779 %
|
||
|
||
Double Excitation Contribution : 5.6221 %
|
||
|
||
||T1||/||T2|| : 4.0972
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.895022 |
|
||
| 1 1 | 4 5 | 176 | | 0.201053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.054485 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.047561 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.055568 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.055568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9235
|
||
|
||
Printed all single excitations greater than 0.194297
|
||
|
||
Printed all double excitations greater than 0.047422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0565 %
|
||
|
||
Double Excitation Contribution : 3.9435 %
|
||
|
||
||T1||/||T2|| : 4.9354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.688387 |
|
||
| 3 3 | 1 2 | 285 | | -0.688387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060234 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.196017
|
||
|
||
Printed all double excitations greater than 0.039717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9399 %
|
||
|
||
Double Excitation Contribution : 4.0601 %
|
||
|
||
||T1||/||T2|| : 4.8611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | 0.686358 |
|
||
| 3 3 | 2 2 | 286 | | -0.686358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.013981 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.012186 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.018114 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | 0.008954 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.008976 |
|
||
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.012079 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.009442 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.010981 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.013545 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.009232 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.012031 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.015887 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | 0.010824 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.010140 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.013981 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.012186 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.018114 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | -0.008954 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.008976 |
|
||
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.012079 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.009442 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.010981 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.013545 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.009232 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.012031 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.015887 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | -0.010824 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.010140 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.033173 |
|
||
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.015158 |
|
||
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.010957 |
|
||
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.029012 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.017898 |
|
||
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.010949 |
|
||
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.023213 |
|
||
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.011724 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.023598 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.023598 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.010461 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.010461 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.033173 |
|
||
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.015158 |
|
||
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.010957 |
|
||
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.029012 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.017898 |
|
||
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.010949 |
|
||
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.023213 |
|
||
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.011724 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008380 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.032187 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.013345 |
|
||
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.009274 |
|
||
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.012041 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.010350 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.010410 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.012807 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.011944 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.015275 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.018458 |
|
||
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.010644 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.011794 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | 0.011321 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.011054 |
|
||
| 1 2 2 1 | 6 2 2 5 | 164 94 | 60738 | 0.008317 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.033969 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016626 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.015947 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | 0.020213 |
|
||
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.009890 |
|
||
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.011270 |
|
||
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.008696 |
|
||
| 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | -0.008774 |
|
||
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.010759 |
|
||
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.016063 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | -0.022870 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022680 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008380 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.032187 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.013345 |
|
||
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.009274 |
|
||
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.012041 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.010350 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.033969 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016626 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.015947 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | -0.020213 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.010410 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.012807 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.011944 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.015275 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.018458 |
|
||
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.010644 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.011794 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | -0.011321 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.011054 |
|
||
| 1 3 3 1 | 6 2 2 5 | 186 94 | 89553 | -0.008317 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022680 |
|
||
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.009890 |
|
||
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.011270 |
|
||
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.008696 |
|
||
| 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | -0.008774 |
|
||
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.010759 |
|
||
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.016063 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | 0.022870 |
|
||
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.021869 |
|
||
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.012520 |
|
||
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.012651 |
|
||
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | -0.013348 |
|
||
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.021869 |
|
||
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.012520 |
|
||
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.012651 |
|
||
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | 0.013348 |
|
||
| 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | -0.008246 |
|
||
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.017753 |
|
||
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.009944 |
|
||
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.009944 |
|
||
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012622 |
|
||
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012622 |
|
||
| 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | 0.008246 |
|
||
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.017753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.195898
|
||
|
||
Printed all double excitations greater than 0.008060
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.557437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503705 13.706504
|
||
2 0.512966 13.958527
|
||
3 0.557438 15.168657
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.914860929774250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3779 %
|
||
|
||
Double Excitation Contribution : 5.6221 %
|
||
|
||
||T1||/||T2|| : 4.0972
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.895022 |
|
||
| 1 1 | 4 5 | 176 | | 0.201053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.054485 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.047561 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.055568 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.055568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9235
|
||
|
||
Printed all single excitations greater than 0.194297
|
||
|
||
Printed all double excitations greater than 0.047422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0565 %
|
||
|
||
Double Excitation Contribution : 3.9435 %
|
||
|
||
||T1||/||T2|| : 4.9354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.688387 |
|
||
| 3 3 | 1 2 | 285 | | -0.688387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060234 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.196017
|
||
|
||
Printed all double excitations greater than 0.039717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9399 %
|
||
|
||
Double Excitation Contribution : 4.0601 %
|
||
|
||
||T1||/||T2|| : 4.8611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | 0.686358 |
|
||
| 3 3 | 2 2 | 286 | | -0.686358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.013982 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.012186 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.018114 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | 0.008954 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.008976 |
|
||
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.012079 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.009442 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.010981 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.013545 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.009232 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.012031 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.015887 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | 0.010824 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.010140 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.013982 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.012186 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.018114 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | -0.008954 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.008976 |
|
||
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.012079 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.009442 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.010981 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.013545 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.009232 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.012031 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.015887 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | -0.010824 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.010140 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.033173 |
|
||
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.015158 |
|
||
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.010957 |
|
||
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.029012 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.017898 |
|
||
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.010949 |
|
||
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.023213 |
|
||
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.011724 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.023598 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.023598 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.010461 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.010461 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.033173 |
|
||
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.015158 |
|
||
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.010957 |
|
||
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.029012 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.017898 |
|
||
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.010949 |
|
||
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.023213 |
|
||
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.011724 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008380 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.032187 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.013345 |
|
||
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.009274 |
|
||
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.012041 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.010350 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.010410 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.012807 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.011944 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.015275 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.018458 |
|
||
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.010644 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.011794 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | 0.011321 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.011054 |
|
||
| 1 2 2 1 | 6 2 2 5 | 164 94 | 60738 | 0.008317 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.033969 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016626 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.015947 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | 0.020213 |
|
||
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.009890 |
|
||
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.011270 |
|
||
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.008696 |
|
||
| 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | -0.008774 |
|
||
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.010759 |
|
||
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.016063 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | -0.022870 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022680 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008380 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.032187 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.013345 |
|
||
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.009274 |
|
||
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.012041 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.010350 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.033969 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016626 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.015947 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | -0.020213 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.010410 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.012807 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.011944 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.015275 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.018458 |
|
||
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.010644 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.011794 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | -0.011321 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.011054 |
|
||
| 1 3 3 1 | 6 2 2 5 | 186 94 | 89553 | -0.008317 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022680 |
|
||
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.009890 |
|
||
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.011270 |
|
||
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.008696 |
|
||
| 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | -0.008774 |
|
||
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.010759 |
|
||
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.016063 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | 0.022870 |
|
||
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.021869 |
|
||
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.012520 |
|
||
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.012651 |
|
||
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | -0.013348 |
|
||
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.021869 |
|
||
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.012520 |
|
||
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.012651 |
|
||
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | 0.013348 |
|
||
| 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | -0.008246 |
|
||
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.017753 |
|
||
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.009944 |
|
||
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.009944 |
|
||
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012622 |
|
||
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012622 |
|
||
| 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | 0.008246 |
|
||
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.017753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.195898
|
||
|
||
Printed all double excitations greater than 0.008060
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.512966
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503759 13.707976
|
||
2 0.513022 13.960040
|
||
|
||
Converged root to diff. -0.000056 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.959276768209293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3997 %
|
||
|
||
Double Excitation Contribution : 5.6003 %
|
||
|
||
||T1||/||T2|| : 4.1056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.895131 |
|
||
| 1 1 | 4 5 | 176 | | 0.201092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.054354 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.047460 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.055325 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.055325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9236
|
||
|
||
Printed all single excitations greater than 0.194319
|
||
|
||
Printed all double excitations greater than 0.047330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0679 %
|
||
|
||
Double Excitation Contribution : 3.9321 %
|
||
|
||
||T1||/||T2|| : 4.9428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.688429 |
|
||
| 3 3 | 1 2 | 285 | | -0.688429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060101 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.196028
|
||
|
||
Printed all double excitations greater than 0.039659
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.503759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503770 13.708288
|
||
|
||
Converged root to diff. -0.000011 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.968528481794010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4033 %
|
||
|
||
Double Excitation Contribution : 5.5967 %
|
||
|
||
||T1||/||T2|| : 4.1070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.895152 |
|
||
| 1 1 | 4 5 | 176 | | 0.201087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.054329 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.047446 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.055292 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.055292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9236
|
||
|
||
Printed all single excitations greater than 0.194323
|
||
|
||
Printed all double excitations greater than 0.047315
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.503635
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4560730589 12.4103792338
|
||
2 0.4832939284 13.1510967713
|
||
3 0.5019698803 13.6592952740
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.016225757492123
|
||
@@ 1 2 -459.989004888029513
|
||
@@ 1 3 -459.970328936124190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2855 % / 1.0010 %
|
||
|
||
||T1||/||T2|| : 8.7595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.763176 |
|
||
| 1 1 | 2 5 | 174 | | 0.299450 |
|
||
| 1 1 | 3 5 | 175 | | -0.346038 |
|
||
| 1 1 | 4 5 | 176 | | 0.344770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.005292 |
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.011801 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.004888 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.011152 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.018690 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011903 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.012282 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.006902 |
|
||
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.005262 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005463 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007678 |
|
||
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006768 |
|
||
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004942 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.007802 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007408 |
|
||
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | 0.005189 |
|
||
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.004646 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.009655 |
|
||
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.005129 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.007523 |
|
||
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.006112 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007997 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.012217 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.009837 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.006823 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009626 |
|
||
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.004866 |
|
||
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.005018 |
|
||
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006235 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.009260 |
|
||
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | 0.005312 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.008881 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.018644 |
|
||
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.004576 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004991 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008447 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008327 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005140 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.008448 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009573 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.018028 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.020925 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.013012 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.008534 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009672 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | 0.004961 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.006137 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004639 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.005903 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006355 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005688 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.008882 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006564 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.008881 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.018644 |
|
||
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.004576 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004991 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008447 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008327 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005140 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.008448 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009573 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.018028 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.020925 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.013012 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.008534 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009672 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | 0.004961 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.006137 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004639 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.005903 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006355 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005688 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.008882 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006564 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.005055 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.008435 |
|
||
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005391 |
|
||
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.005169 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.006341 |
|
||
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | -0.004832 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005680 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007479 |
|
||
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006396 |
|
||
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.006240 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005680 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005688 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.006240 |
|
||
| 1 1 2 2 | 2 1 2 2 | 160 159 | (-) 60157 | 0.004697 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.012580 |
|
||
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | 0.005579 |
|
||
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | -0.004709 |
|
||
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005232 |
|
||
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.005479 |
|
||
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | -0.004939 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.012580 |
|
||
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | -0.004709 |
|
||
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.005232 |
|
||
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.005479 |
|
||
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | 0.004939 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.005055 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005680 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005688 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.006240 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.008435 |
|
||
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005391 |
|
||
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.005169 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.006341 |
|
||
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | -0.004832 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005680 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007479 |
|
||
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006396 |
|
||
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.006240 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.012580 |
|
||
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.005479 |
|
||
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | -0.004939 |
|
||
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | 0.004709 |
|
||
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.005232 |
|
||
| 1 1 3 3 | 2 1 2 2 | 182 181 | (-) 88906 | 0.004697 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.012580 |
|
||
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | 0.005579 |
|
||
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | 0.004709 |
|
||
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005232 |
|
||
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.005479 |
|
||
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | 0.004939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.198709
|
||
|
||
|
||
Printed all double excitations greater than 0.004537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3628 % / 0.5540 %
|
||
|
||
||T1||/||T2|| : 10.3958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.680888 |
|
||
| 3 3 | 1 2 | 285 | | 0.680888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.038014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.199081
|
||
|
||
|
||
Printed all double excitations greater than 0.019150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2260 % / 0.9617 %
|
||
|
||
||T1||/||T2|| : 9.1211
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.693886 |
|
||
| 3 3 | 1 2 | 285 | | 0.693886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021797
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.501970
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456072 12.410351
|
||
2 0.483293 13.151084
|
||
3 0.501969 13.659280
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.970329513153843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2855 % / 1.0010 %
|
||
|
||
||T1||/||T2|| : 8.7595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.763176 |
|
||
| 1 1 | 2 5 | 174 | | 0.299450 |
|
||
| 1 1 | 3 5 | 175 | | -0.346038 |
|
||
| 1 1 | 4 5 | 176 | | 0.344770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.005292 |
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.011801 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.004888 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.011152 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.018690 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011903 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.012282 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.006902 |
|
||
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.005262 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005463 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007678 |
|
||
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006768 |
|
||
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004942 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.007802 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007408 |
|
||
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | 0.005189 |
|
||
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.004646 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.009655 |
|
||
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.005129 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.007523 |
|
||
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.006112 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007997 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.012217 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.009837 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.006823 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009626 |
|
||
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.004866 |
|
||
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.005018 |
|
||
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006235 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.009260 |
|
||
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | 0.005312 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.008881 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.018644 |
|
||
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.004576 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004991 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008447 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008327 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005140 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.008448 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009573 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.018028 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.020925 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.013012 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.008534 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009672 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | 0.004961 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.006137 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004639 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.005903 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006355 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005688 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.008882 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006564 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.008881 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.018644 |
|
||
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.004576 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004991 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008447 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008327 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005140 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.008448 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009573 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.018028 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.020925 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.013012 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.008534 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009672 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | 0.004961 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.006137 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004639 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.005903 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006355 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005688 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.008882 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006564 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.005055 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.008435 |
|
||
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005391 |
|
||
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.005169 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.006341 |
|
||
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | -0.004832 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005680 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007479 |
|
||
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006396 |
|
||
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.006240 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005680 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005688 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.006240 |
|
||
| 1 1 2 2 | 2 1 2 2 | 160 159 | (-) 60157 | 0.004697 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.012580 |
|
||
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | 0.005579 |
|
||
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | -0.004709 |
|
||
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005232 |
|
||
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.005479 |
|
||
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | -0.004939 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.012580 |
|
||
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | -0.004709 |
|
||
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.005232 |
|
||
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.005479 |
|
||
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | 0.004939 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.005055 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005680 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005688 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.006240 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.008435 |
|
||
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005391 |
|
||
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.005169 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.006341 |
|
||
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | -0.004832 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005680 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007479 |
|
||
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006396 |
|
||
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.006240 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.012580 |
|
||
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.005479 |
|
||
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | -0.004939 |
|
||
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | 0.004709 |
|
||
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.005232 |
|
||
| 1 1 3 3 | 2 1 2 2 | 182 181 | (-) 88906 | 0.004697 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.012580 |
|
||
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | 0.005579 |
|
||
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | 0.004709 |
|
||
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005232 |
|
||
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.005479 |
|
||
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | 0.004939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.198709
|
||
|
||
|
||
Printed all double excitations greater than 0.004537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3628 % / 0.5540 %
|
||
|
||
||T1||/||T2|| : 10.3958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.680888 |
|
||
| 3 3 | 1 2 | 285 | | 0.680888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.038014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.199081
|
||
|
||
|
||
Printed all double excitations greater than 0.019150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2260 % / 0.9617 %
|
||
|
||
||T1||/||T2|| : 9.1211
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.693886 |
|
||
| 3 3 | 1 2 | 285 | | 0.693886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021797
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.483293
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456088 12.410792
|
||
2 0.483288 13.150947
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.989010386120015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7150 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2851 % / 0.9999 %
|
||
|
||
||T1||/||T2|| : 8.7649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.763205 |
|
||
| 1 1 | 2 5 | 174 | | 0.299445 |
|
||
| 1 1 | 3 5 | 175 | | -0.346021 |
|
||
| 1 1 | 4 5 | 176 | | 0.344760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.005289 |
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.011790 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.004885 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.011145 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.018678 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011895 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.012275 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.006901 |
|
||
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.005261 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005462 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007676 |
|
||
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006766 |
|
||
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004941 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.007798 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007405 |
|
||
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | 0.005186 |
|
||
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.004644 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.009652 |
|
||
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.005127 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.007519 |
|
||
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.006110 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007989 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.012206 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.009829 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.006820 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009623 |
|
||
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.004866 |
|
||
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.005016 |
|
||
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006231 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.009256 |
|
||
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | 0.005310 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.008873 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.018631 |
|
||
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.004577 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004991 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008446 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008324 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005137 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.008444 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009569 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.018002 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.020896 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.013000 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.008530 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009668 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | 0.004956 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.006132 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004633 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.005898 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006352 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005685 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.008876 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006559 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.008873 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.018631 |
|
||
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.004577 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004991 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008446 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008324 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005137 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.008444 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009569 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.018002 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.020896 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.013000 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.008530 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009668 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | 0.004956 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.006132 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004633 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.005898 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006352 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005685 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.008876 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006559 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.005053 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.008430 |
|
||
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005390 |
|
||
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.005165 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.006336 |
|
||
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | -0.004830 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005676 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007473 |
|
||
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006394 |
|
||
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.006236 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005676 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005685 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.006236 |
|
||
| 1 1 2 2 | 2 1 2 2 | 160 159 | (-) 60157 | 0.004695 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.012570 |
|
||
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | 0.005577 |
|
||
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | -0.004709 |
|
||
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005232 |
|
||
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.005476 |
|
||
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | -0.004936 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.012570 |
|
||
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | -0.004709 |
|
||
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.005232 |
|
||
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.005476 |
|
||
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | 0.004936 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.005053 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005676 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005685 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.006236 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.008430 |
|
||
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005390 |
|
||
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.005165 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.006336 |
|
||
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | -0.004830 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005676 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007473 |
|
||
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006394 |
|
||
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.006236 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.012570 |
|
||
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.005476 |
|
||
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | -0.004936 |
|
||
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | 0.004709 |
|
||
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.005232 |
|
||
| 1 1 3 3 | 2 1 2 2 | 182 181 | (-) 88906 | 0.004695 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.012570 |
|
||
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | 0.005577 |
|
||
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | 0.004709 |
|
||
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005232 |
|
||
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.005476 |
|
||
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | 0.004936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.198711
|
||
|
||
|
||
Printed all double excitations greater than 0.004534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3628 % / 0.5540 %
|
||
|
||
||T1||/||T2|| : 10.3958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.680887 |
|
||
| 3 3 | 1 2 | 285 | | 0.680887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.038014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.199081
|
||
|
||
|
||
Printed all double excitations greater than 0.019150
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.456088
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456112 12.411448
|
||
|
||
Converged root to diff. -0.000024 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -460.016186483130298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7174 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2845 % / 0.9981 %
|
||
|
||
||T1||/||T2|| : 8.7732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.763243 |
|
||
| 1 1 | 2 5 | 174 | | 0.299435 |
|
||
| 1 1 | 3 5 | 175 | | -0.346006 |
|
||
| 1 1 | 4 5 | 176 | | 0.344752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.005286 |
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.011775 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.004880 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.011135 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.018661 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011885 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.012265 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.006899 |
|
||
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.005259 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005461 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007674 |
|
||
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006762 |
|
||
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004938 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.007791 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007400 |
|
||
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | 0.005183 |
|
||
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.004642 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.009646 |
|
||
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.005124 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.007514 |
|
||
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.006108 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007979 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.012189 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.009817 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.006817 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009619 |
|
||
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.004865 |
|
||
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.005015 |
|
||
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006226 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.009251 |
|
||
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | 0.005308 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.008863 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.018612 |
|
||
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.004576 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004991 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008445 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008318 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005133 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.008438 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009562 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.017959 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.020850 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.012980 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.008524 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009662 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | 0.004947 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.006123 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004624 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.005892 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006345 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005681 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.008867 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006551 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.008863 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.018612 |
|
||
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.004576 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004991 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008445 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008318 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005133 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.008438 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009562 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.017959 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.020850 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.012980 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.008524 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009662 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | 0.004947 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.006123 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004624 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.005892 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006345 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005681 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.008867 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006551 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.005050 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.008423 |
|
||
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005388 |
|
||
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.005157 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.006328 |
|
||
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | -0.004825 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005670 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007464 |
|
||
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006390 |
|
||
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.006232 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005670 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005681 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.006232 |
|
||
| 1 1 2 2 | 2 1 2 2 | 160 159 | (-) 60157 | 0.004689 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.012550 |
|
||
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | 0.005572 |
|
||
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | -0.004708 |
|
||
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005231 |
|
||
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.005470 |
|
||
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | -0.004931 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.012550 |
|
||
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | -0.004708 |
|
||
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.005231 |
|
||
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.005470 |
|
||
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | 0.004931 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.005050 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005670 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005681 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.006232 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.008423 |
|
||
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005388 |
|
||
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.005157 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.006328 |
|
||
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | -0.004825 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005670 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007464 |
|
||
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006390 |
|
||
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.006232 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.012550 |
|
||
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.005470 |
|
||
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | -0.004931 |
|
||
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | 0.004708 |
|
||
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.005231 |
|
||
| 1 1 3 3 | 2 1 2 2 | 182 181 | (-) 88906 | 0.004689 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.012550 |
|
||
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | 0.005572 |
|
||
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | 0.004708 |
|
||
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005231 |
|
||
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.005470 |
|
||
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | 0.004931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.198713
|
||
|
||
|
||
Printed all double excitations greater than 0.004530
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.480568
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3394086295 9.2357786210
|
||
2 0.4282061239 11.6520813589
|
||
3 0.4779014496 13.0043599586
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.132890186918360
|
||
@@ 2 2 -460.044092692487311
|
||
@@ 2 3 -459.994397366837518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1464 %
|
||
|
||
Double Excitation Contribution : 4.8536 %
|
||
|
||
||T1||/||T2|| : 4.4276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.914999 |
|
||
| 1 2 | 4 2 | 162 | | 0.242952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.075701 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.058659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
Printed all single excitations greater than 0.195086
|
||
|
||
Printed all double excitations greater than 0.044062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4106 %
|
||
|
||
Double Excitation Contribution : 4.5894 %
|
||
|
||
||T1||/||T2|| : 4.5595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.248268 |
|
||
| 1 2 | 2 2 | 160 | | -0.537010 |
|
||
| 1 2 | 3 2 | 161 | | 0.742374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.062452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
Printed all single excitations greater than 0.195357
|
||
|
||
Printed all double excitations greater than 0.042846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1563 %
|
||
|
||
Double Excitation Contribution : 4.8437 %
|
||
|
||
||T1||/||T2|| : 4.4323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.780973 |
|
||
| 1 2 | 3 2 | 161 | | 0.568726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.056800 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.058689 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.049286 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.069558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.195096
|
||
|
||
Printed all double excitations greater than 0.044017
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.477901
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339410 9.235817
|
||
2 0.428208 11.652139
|
||
3 0.477903 13.004400
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.994395910968137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1464 %
|
||
|
||
Double Excitation Contribution : 4.8536 %
|
||
|
||
||T1||/||T2|| : 4.4276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.915002 |
|
||
| 1 2 | 4 2 | 162 | | 0.242950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.075702 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.058659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
Printed all single excitations greater than 0.195086
|
||
|
||
Printed all double excitations greater than 0.044062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4106 %
|
||
|
||
Double Excitation Contribution : 4.5894 %
|
||
|
||
||T1||/||T2|| : 4.5595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.248256 |
|
||
| 1 2 | 2 2 | 160 | | -0.537016 |
|
||
| 1 2 | 3 2 | 161 | | 0.742372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.062451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
Printed all single excitations greater than 0.195357
|
||
|
||
Printed all double excitations greater than 0.042846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1563 %
|
||
|
||
Double Excitation Contribution : 4.8437 %
|
||
|
||
||T1||/||T2|| : 4.4323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.780967 |
|
||
| 1 2 | 3 2 | 161 | | 0.568734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.056800 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.058689 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.049286 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.069557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.195096
|
||
|
||
Printed all double excitations greater than 0.044017
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.428208
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339472 9.237511
|
||
2 0.428270 11.653823
|
||
|
||
Converged root to diff. -0.000062 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -460.044028679205780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1654 %
|
||
|
||
Double Excitation Contribution : 4.8346 %
|
||
|
||
||T1||/||T2|| : 4.4367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.915145 |
|
||
| 1 2 | 4 2 | 162 | | 0.242877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.075433 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.058376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.195106
|
||
|
||
Printed all double excitations greater than 0.043975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4245 %
|
||
|
||
Double Excitation Contribution : 4.5755 %
|
||
|
||
||T1||/||T2|| : 4.5668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.248225 |
|
||
| 1 2 | 2 2 | 160 | | -0.537087 |
|
||
| 1 2 | 3 2 | 161 | | 0.742429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.062295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.195371
|
||
|
||
Printed all double excitations greater than 0.042781
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.339472
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339578 9.240391
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.339578
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339578 9.240389
|
||
|
||
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 -460.132720740716820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1956 %
|
||
|
||
Double Excitation Contribution : 4.8044 %
|
||
|
||
||T1||/||T2|| : 4.4513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.915348 |
|
||
| 1 2 | 4 2 | 162 | | 0.242825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.075010 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.057929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
Printed all single excitations greater than 0.195136
|
||
|
||
Printed all double excitations greater than 0.043838
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.472697
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3219541238 8.7608173608
|
||
2 0.4011721991 10.9164508443
|
||
3 0.4705821312 12.8051911735
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.150344692598367
|
||
@@ 2 2 -460.071126617292236
|
||
@@ 2 3 -460.001716685235692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6884 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2714 % / 1.0402 %
|
||
|
||
||T1||/||T2|| : 8.6742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.877321 |
|
||
| 1 2 | 2 2 | 160 | | 0.261581 |
|
||
| 1 2 | 3 2 | 161 | | -0.219317 |
|
||
| 1 2 | 4 2 | 162 | | 0.303381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.034037 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.027033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198684
|
||
|
||
|
||
Printed all double excitations greater than 0.022905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8529 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2393 % / 0.9078 %
|
||
|
||
||T1||/||T2|| : 9.2831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.366275 |
|
||
| 1 2 | 2 2 | 160 | | -0.460119 |
|
||
| 1 2 | 3 2 | 161 | | 0.767421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005970 |
|
||
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006225 |
|
||
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.004450 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.004452 |
|
||
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004649 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.004497 |
|
||
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005244 |
|
||
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | -0.005438 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.007395 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005430 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011793 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.006718 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006918 |
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.005069 |
|
||
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.004891 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.006654 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.008532 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.004770 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.011598 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009130 |
|
||
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.005103 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.008947 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006600 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.006608 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.011164 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006077 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005594 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.014314 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.011554 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006909 |
|
||
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.004968 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008554 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.005510 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004752 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.005751 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.017903 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008930 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007947 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005809 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005473 |
|
||
| 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | 0.004353 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.008780 |
|
||
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.004720 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006848 |
|
||
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | 0.005409 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | 0.008252 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004382 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006566 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005050 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006338 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006384 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007474 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005188 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008074 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.017768 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.007112 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008393 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.013767 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.018749 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.006828 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.008570 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006801 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.007990 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.011217 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.008508 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006187 |
|
||
| 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | -0.004391 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.012720 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.011068 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.006918 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005974 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004659 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.007138 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.018921 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004508 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005015 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009427 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005809 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007317 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.009073 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006618 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.015125 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006405 |
|
||
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004399 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.008310 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.005463 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004610 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005405 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.013380 |
|
||
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.004792 |
|
||
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | -0.004420 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005447 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004843 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004995 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.004974 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005491 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006557 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.006081 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007317 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.009073 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006618 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.015125 |
|
||
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004399 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.008310 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005188 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.008074 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | -0.008252 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | -0.006345 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005141 |
|
||
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004347 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.006918 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006405 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004659 |
|
||
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.004968 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | 0.006876 |
|
||
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004447 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004785 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005809 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.004560 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | 0.007811 |
|
||
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.004805 |
|
||
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.004502 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005034 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006206 |
|
||
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | -0.004290 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.198850
|
||
|
||
|
||
Printed all double excitations greater than 0.004284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6104 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2968 % / 1.0928 %
|
||
|
||
||T1||/||T2|| : 8.4240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.820488 |
|
||
| 1 2 | 3 2 | 161 | | 0.532867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.025649 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.029590 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.035767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198606
|
||
|
||
|
||
Printed all double excitations greater than 0.023576
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.470582
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321953 8.760780
|
||
2 0.401171 10.916430
|
||
3 0.470581 12.805151
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -460.001718174177597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6884 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2714 % / 1.0402 %
|
||
|
||
||T1||/||T2|| : 8.6742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.877328 |
|
||
| 1 2 | 2 2 | 160 | | 0.261572 |
|
||
| 1 2 | 3 2 | 161 | | -0.219305 |
|
||
| 1 2 | 4 2 | 162 | | 0.303380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.034037 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.027033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198684
|
||
|
||
|
||
Printed all double excitations greater than 0.022905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8529 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2393 % / 0.9078 %
|
||
|
||
||T1||/||T2|| : 9.2832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.366258 |
|
||
| 1 2 | 2 2 | 160 | | -0.460127 |
|
||
| 1 2 | 3 2 | 161 | | 0.767423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005970 |
|
||
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006225 |
|
||
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.004450 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.004452 |
|
||
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004649 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.004497 |
|
||
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005244 |
|
||
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | -0.005438 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.007395 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005430 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011793 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.006718 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006918 |
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.005069 |
|
||
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.004890 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.006654 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.008531 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.004770 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.011597 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009129 |
|
||
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.005103 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.008947 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006601 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.006608 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.011164 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006077 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005594 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.014314 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.011554 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006909 |
|
||
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.004968 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008554 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.005510 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004752 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.005751 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.017903 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008930 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007947 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005809 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005473 |
|
||
| 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | 0.004353 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.008779 |
|
||
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.004719 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006848 |
|
||
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | 0.005409 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | 0.008252 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004382 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006566 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005050 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006339 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006384 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007474 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005189 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008074 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.017768 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.007112 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008393 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.013767 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.018749 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.006827 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.008570 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006801 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.007990 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.011217 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.008508 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006187 |
|
||
| 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | -0.004391 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.012720 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.011068 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.006918 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005974 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004659 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.007138 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.018921 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004508 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005015 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009427 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005809 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007317 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.009073 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006618 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.015125 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006405 |
|
||
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004399 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.008310 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.005463 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004610 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005405 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.013381 |
|
||
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.004792 |
|
||
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | -0.004420 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005447 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004843 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004995 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.004974 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005491 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006557 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.006081 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007317 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.009073 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006618 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.015125 |
|
||
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004399 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.008310 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005189 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.008074 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | -0.008252 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | -0.006344 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005141 |
|
||
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004347 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.006918 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006405 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004659 |
|
||
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.004968 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | 0.006875 |
|
||
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004447 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004785 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005809 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.004560 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | 0.007811 |
|
||
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.004805 |
|
||
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.004502 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005034 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006205 |
|
||
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | -0.004290 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.198850
|
||
|
||
|
||
Printed all double excitations greater than 0.004284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6104 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2968 % / 1.0928 %
|
||
|
||
||T1||/||T2|| : 8.4240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.820485 |
|
||
| 1 2 | 3 2 | 161 | | 0.532873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.025648 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.029590 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.035767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198606
|
||
|
||
|
||
Printed all double excitations greater than 0.023576
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.401171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.322024 8.762708
|
||
2 0.401235 10.918156
|
||
|
||
Converged root to diff. -0.000063 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -460.071063960236017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2696 % / 1.0349 %
|
||
|
||
||T1||/||T2|| : 8.6981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.877424 |
|
||
| 1 2 | 2 2 | 160 | | 0.261526 |
|
||
| 1 2 | 3 2 | 161 | | -0.219232 |
|
||
| 1 2 | 4 2 | 162 | | 0.303310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.033868 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.026862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198691
|
||
|
||
|
||
Printed all double excitations greater than 0.022843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8584 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2379 % / 0.9037 %
|
||
|
||
||T1||/||T2|| : 9.3056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.366208 |
|
||
| 1 2 | 2 2 | 160 | | -0.460172 |
|
||
| 1 2 | 3 2 | 161 | | 0.767453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005958 |
|
||
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006209 |
|
||
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.004443 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.004450 |
|
||
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004643 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.004497 |
|
||
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005227 |
|
||
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | -0.005426 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.007387 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005422 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011776 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.006705 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006916 |
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.005054 |
|
||
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.004879 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.006642 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.008463 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.004747 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.011535 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009087 |
|
||
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.005095 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.008927 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006591 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.006567 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.011104 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006050 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005587 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.014234 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.011496 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006884 |
|
||
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.004958 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008539 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.005502 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004751 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.005750 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.017844 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008914 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007940 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005806 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005471 |
|
||
| 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | 0.004345 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.008745 |
|
||
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.004703 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006829 |
|
||
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | 0.005393 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | 0.008225 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004359 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006551 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005042 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006329 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006371 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007462 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005187 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008071 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.017662 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.007080 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008381 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.013654 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.018621 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.006786 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.008519 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006786 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.007975 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.011173 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.008483 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006179 |
|
||
| 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | -0.004388 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.012689 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.011054 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.006907 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005971 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004656 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.007100 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.018838 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004496 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005008 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009415 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005806 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007301 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.009062 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006609 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.015105 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006399 |
|
||
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004389 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.008294 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.005445 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004600 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005395 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.013330 |
|
||
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.004774 |
|
||
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | -0.004409 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005444 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004836 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004991 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.004965 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005482 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006544 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.006074 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007301 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.009062 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006609 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.015105 |
|
||
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004389 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.008294 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005187 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.008071 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | -0.008225 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | -0.006325 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005134 |
|
||
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004342 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.006907 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006399 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004656 |
|
||
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.004958 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | 0.006857 |
|
||
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004437 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004780 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005806 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.004558 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | 0.007789 |
|
||
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.004789 |
|
||
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.004495 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005027 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006187 |
|
||
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | -0.004283 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.198855
|
||
|
||
|
||
Printed all double excitations greater than 0.004274
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.322024
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.322101 8.764807
|
||
|
||
Converged root to diff. -0.000077 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.150198088181128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7029 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2678 % / 1.0293 %
|
||
|
||
||T1||/||T2|| : 8.7231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.877511 |
|
||
| 1 2 | 2 2 | 160 | | 0.261489 |
|
||
| 1 2 | 3 2 | 161 | | -0.219142 |
|
||
| 1 2 | 4 2 | 162 | | 0.303273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.033695 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.026687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198699
|
||
|
||
|
||
Printed all double excitations greater than 0.022778
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.480568
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3394086295 9.2357786210
|
||
2 0.4282061239 11.6520813589
|
||
3 0.4779014496 13.0043599586
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.132890186918246
|
||
@@ 3 2 -460.044092692487311
|
||
@@ 3 3 -459.994397366837802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1464 %
|
||
|
||
Double Excitation Contribution : 4.8536 %
|
||
|
||
||T1||/||T2|| : 4.4276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.914999 |
|
||
| 1 3 | 4 2 | 184 | | 0.242952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.075701 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.058659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
Printed all single excitations greater than 0.195086
|
||
|
||
Printed all double excitations greater than 0.044062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4106 %
|
||
|
||
Double Excitation Contribution : 4.5894 %
|
||
|
||
||T1||/||T2|| : 4.5595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.248268 |
|
||
| 1 3 | 2 2 | 182 | | -0.537010 |
|
||
| 1 3 | 3 2 | 183 | | 0.742374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.062452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
Printed all single excitations greater than 0.195357
|
||
|
||
Printed all double excitations greater than 0.042846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1563 %
|
||
|
||
Double Excitation Contribution : 4.8437 %
|
||
|
||
||T1||/||T2|| : 4.4323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.780973 |
|
||
| 1 3 | 3 2 | 183 | | 0.568726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.056800 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.069558 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.049286 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.058689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.195096
|
||
|
||
Printed all double excitations greater than 0.044017
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.477901
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339410 9.235817
|
||
2 0.428208 11.652139
|
||
3 0.477903 13.004400
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.994395910967853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1464 %
|
||
|
||
Double Excitation Contribution : 4.8536 %
|
||
|
||
||T1||/||T2|| : 4.4276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.915002 |
|
||
| 1 3 | 4 2 | 184 | | 0.242950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.075702 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.058659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
Printed all single excitations greater than 0.195086
|
||
|
||
Printed all double excitations greater than 0.044062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4106 %
|
||
|
||
Double Excitation Contribution : 4.5894 %
|
||
|
||
||T1||/||T2|| : 4.5595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.248256 |
|
||
| 1 3 | 2 2 | 182 | | -0.537016 |
|
||
| 1 3 | 3 2 | 183 | | 0.742372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.062451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
Printed all single excitations greater than 0.195357
|
||
|
||
Printed all double excitations greater than 0.042846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1563 %
|
||
|
||
Double Excitation Contribution : 4.8437 %
|
||
|
||
||T1||/||T2|| : 4.4323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.780967 |
|
||
| 1 3 | 3 2 | 183 | | 0.568734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.056800 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.069557 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.049286 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.058689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.195096
|
||
|
||
Printed all double excitations greater than 0.044017
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.428208
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339472 9.237511
|
||
2 0.428270 11.653823
|
||
|
||
Converged root to diff. -0.000062 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -460.044028679205894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1654 %
|
||
|
||
Double Excitation Contribution : 4.8346 %
|
||
|
||
||T1||/||T2|| : 4.4367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.915145 |
|
||
| 1 3 | 4 2 | 184 | | 0.242877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.075433 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.058376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.195106
|
||
|
||
Printed all double excitations greater than 0.043975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4245 %
|
||
|
||
Double Excitation Contribution : 4.5755 %
|
||
|
||
||T1||/||T2|| : 4.5668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.248225 |
|
||
| 1 3 | 2 2 | 182 | | -0.537087 |
|
||
| 1 3 | 3 2 | 183 | | 0.742429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.062295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.195371
|
||
|
||
Printed all double excitations greater than 0.042781
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.339472
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339578 9.240391
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.339578
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339578 9.240389
|
||
|
||
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 -460.132720740716763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1956 %
|
||
|
||
Double Excitation Contribution : 4.8044 %
|
||
|
||
||T1||/||T2|| : 4.4513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.915348 |
|
||
| 1 3 | 4 2 | 184 | | 0.242825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.075010 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.057929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
Printed all single excitations greater than 0.195136
|
||
|
||
Printed all double excitations greater than 0.043838
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.472697
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3219541238 8.7608173608
|
||
2 0.4011721991 10.9164508443
|
||
3 0.4705821312 12.8051911735
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.150344692598196
|
||
@@ 3 2 -460.071126617292180
|
||
@@ 3 3 -460.001716685235692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6884 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2714 % / 1.0402 %
|
||
|
||
||T1||/||T2|| : 8.6742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.877321 |
|
||
| 1 3 | 2 2 | 182 | | 0.261581 |
|
||
| 1 3 | 3 2 | 183 | | -0.219317 |
|
||
| 1 3 | 4 2 | 184 | | 0.303381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.034037 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.027033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198684
|
||
|
||
|
||
Printed all double excitations greater than 0.022905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8529 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2393 % / 0.9078 %
|
||
|
||
||T1||/||T2|| : 9.2831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.366275 |
|
||
| 1 3 | 2 2 | 182 | | -0.460119 |
|
||
| 1 3 | 3 2 | 183 | | 0.767421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005970 |
|
||
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006225 |
|
||
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.004450 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.004452 |
|
||
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004649 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007317 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.009073 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006618 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.015125 |
|
||
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004399 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.008310 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005188 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.008074 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.004497 |
|
||
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | -0.005438 |
|
||
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005244 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.007395 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005430 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011793 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.006718 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006918 |
|
||
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | -0.006345 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005141 |
|
||
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004347 |
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.005069 |
|
||
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.004891 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.006654 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.017768 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.007112 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008393 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.011164 |
|
||
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006077 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005594 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.013380 |
|
||
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.004792 |
|
||
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | -0.004420 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005447 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.012720 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.011068 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.006918 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005974 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004659 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.014314 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.011554 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006909 |
|
||
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.004968 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008554 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.005510 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004752 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.005751 |
|
||
| 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | 0.004353 |
|
||
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004399 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.008310 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004843 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004995 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004382 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006566 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005050 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.004974 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005491 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006557 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.006081 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007474 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.008532 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.004770 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.011598 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009130 |
|
||
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.005103 |
|
||
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | -0.005409 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.018749 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.008570 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.007990 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.008947 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006600 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.011217 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.008508 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006187 |
|
||
| 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | -0.004391 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.018921 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009427 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005809 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.017903 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008930 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007947 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005809 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005473 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.008780 |
|
||
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.004720 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006848 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007317 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.009073 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006618 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.015125 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006405 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005405 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006338 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005188 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008074 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.006918 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006405 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004659 |
|
||
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.004968 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005809 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.013767 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.006608 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.007138 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | 0.008252 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | -0.007811 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.005463 |
|
||
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.004805 |
|
||
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.004502 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004508 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005034 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | 0.006876 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | 0.008252 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006206 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.006828 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004447 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004610 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006384 |
|
||
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | -0.004290 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006801 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005015 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004785 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005809 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.004560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.198850
|
||
|
||
|
||
Printed all double excitations greater than 0.004284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6104 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2968 % / 1.0928 %
|
||
|
||
||T1||/||T2|| : 8.4240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.820488 |
|
||
| 1 3 | 3 2 | 183 | | 0.532867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.029590 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.035767 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.025649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198606
|
||
|
||
|
||
Printed all double excitations greater than 0.023576
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.470582
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321953 8.760780
|
||
2 0.401171 10.916430
|
||
3 0.470581 12.805151
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -460.001718174177427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6884 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2714 % / 1.0402 %
|
||
|
||
||T1||/||T2|| : 8.6742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.877328 |
|
||
| 1 3 | 2 2 | 182 | | 0.261572 |
|
||
| 1 3 | 3 2 | 183 | | -0.219305 |
|
||
| 1 3 | 4 2 | 184 | | 0.303380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.034037 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.027033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198684
|
||
|
||
|
||
Printed all double excitations greater than 0.022905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8529 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2393 % / 0.9078 %
|
||
|
||
||T1||/||T2|| : 9.2832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.366258 |
|
||
| 1 3 | 2 2 | 182 | | -0.460127 |
|
||
| 1 3 | 3 2 | 183 | | 0.767423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005970 |
|
||
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006225 |
|
||
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.004450 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.004452 |
|
||
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004649 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007317 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.009073 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006618 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.015125 |
|
||
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004399 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.008310 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005189 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.008074 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.004497 |
|
||
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | -0.005438 |
|
||
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005244 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.007395 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005430 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011793 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.006718 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006918 |
|
||
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | -0.006344 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005141 |
|
||
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004347 |
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.005069 |
|
||
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.004890 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.006654 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.017768 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.007112 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008393 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.011164 |
|
||
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006077 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005594 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.013381 |
|
||
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.004792 |
|
||
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | -0.004420 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005447 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.012720 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.011068 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.006918 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005974 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004659 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.014314 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.011554 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006909 |
|
||
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.004968 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008554 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.005510 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004752 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.005751 |
|
||
| 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | 0.004353 |
|
||
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004399 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.008310 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004843 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004995 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004382 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006566 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005050 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.004974 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005491 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006557 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.006081 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007474 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.008531 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.004770 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.011597 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009129 |
|
||
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.005103 |
|
||
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | -0.005409 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.018749 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.008570 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.007990 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.008947 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006601 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.011217 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.008508 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006187 |
|
||
| 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | -0.004391 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.018921 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009427 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005809 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.017903 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008930 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007947 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005809 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005473 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.008779 |
|
||
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.004719 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006848 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007317 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.009073 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006618 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.015125 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006405 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005405 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006339 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005189 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008074 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.006918 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006405 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004659 |
|
||
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.004968 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005809 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.013767 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.006608 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.007138 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | 0.008252 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | -0.007811 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.005463 |
|
||
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.004805 |
|
||
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.004502 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004508 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005034 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | 0.006875 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | 0.008252 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006205 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.006827 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004447 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004610 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006384 |
|
||
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | -0.004290 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006801 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005015 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004785 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005809 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.004560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.198850
|
||
|
||
|
||
Printed all double excitations greater than 0.004284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6104 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2968 % / 1.0928 %
|
||
|
||
||T1||/||T2|| : 8.4240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.820485 |
|
||
| 1 3 | 3 2 | 183 | | 0.532873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.029590 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.035767 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.025648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198606
|
||
|
||
|
||
Printed all double excitations greater than 0.023576
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.401171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.322024 8.762708
|
||
2 0.401235 10.918156
|
||
|
||
Converged root to diff. -0.000063 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -460.071063960235961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2696 % / 1.0349 %
|
||
|
||
||T1||/||T2|| : 8.6981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.877424 |
|
||
| 1 3 | 2 2 | 182 | | 0.261526 |
|
||
| 1 3 | 3 2 | 183 | | -0.219232 |
|
||
| 1 3 | 4 2 | 184 | | 0.303310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.033868 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.026862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198691
|
||
|
||
|
||
Printed all double excitations greater than 0.022843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8584 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2379 % / 0.9037 %
|
||
|
||
||T1||/||T2|| : 9.3056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.366208 |
|
||
| 1 3 | 2 2 | 182 | | -0.460172 |
|
||
| 1 3 | 3 2 | 183 | | 0.767453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005958 |
|
||
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006209 |
|
||
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.004443 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.004450 |
|
||
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004643 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007301 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.009062 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006609 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.015105 |
|
||
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004389 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.008294 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005187 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.008071 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.004497 |
|
||
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | -0.005426 |
|
||
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005227 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.007387 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005422 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011776 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.006705 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006916 |
|
||
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | -0.006325 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005134 |
|
||
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004342 |
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.005054 |
|
||
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.004879 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.006642 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.017662 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.007080 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008381 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.011104 |
|
||
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006050 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005587 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.013330 |
|
||
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.004774 |
|
||
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | -0.004409 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005444 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.012689 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.011054 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.006907 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005971 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004656 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.014234 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.011496 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006884 |
|
||
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.004958 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008539 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.005502 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004751 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.005750 |
|
||
| 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | 0.004345 |
|
||
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004389 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.008294 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004836 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004991 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004359 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006551 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005042 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.004965 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005482 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006544 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.006074 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007462 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.008463 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.004747 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.011535 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009087 |
|
||
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.005095 |
|
||
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | -0.005393 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.018621 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.008519 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.007975 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.008927 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006591 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.011173 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.008483 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006179 |
|
||
| 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | -0.004388 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.018838 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009415 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005806 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.017844 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008914 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007940 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005806 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005471 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.008745 |
|
||
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.004703 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006829 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007301 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.009062 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006609 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.015105 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006399 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005395 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006329 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005187 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008071 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.006907 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006399 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004656 |
|
||
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.004958 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005806 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.013654 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.006567 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.007100 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | 0.008225 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | -0.007789 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.005445 |
|
||
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.004789 |
|
||
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.004495 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004496 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005027 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | 0.006857 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | 0.008225 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006187 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.006786 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004437 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004600 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006371 |
|
||
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | -0.004283 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006786 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005008 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004780 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005806 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.004558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.198855
|
||
|
||
|
||
Printed all double excitations greater than 0.004274
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.322024
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.322101 8.764807
|
||
|
||
Converged root to diff. -0.000077 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.150198088181014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7029 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2678 % / 1.0293 %
|
||
|
||
||T1||/||T2|| : 8.7231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.877511 |
|
||
| 1 3 | 2 2 | 182 | | 0.261489 |
|
||
| 1 3 | 3 2 | 183 | | -0.219142 |
|
||
| 1 3 | 4 2 | 184 | | 0.303273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.033695 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.026687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198699
|
||
|
||
|
||
Printed all double excitations greater than 0.022778
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.553619
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5129719351 13.9586764150
|
||
2 0.5164968292 14.0545936620
|
||
3 0.5525298398 15.0351017570
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.959326881300683
|
||
@@ 4 2 -459.955801987224447
|
||
@@ 4 3 -459.919768976648129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2711 %
|
||
|
||
Double Excitation Contribution : 4.7289 %
|
||
|
||
||T1||/||T2|| : 4.4885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.685567 |
|
||
| 3 2 | 1 2 | 79 | | 0.685567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063887 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056071 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056071 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.195214
|
||
|
||
Printed all double excitations greater than 0.043492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4487 %
|
||
|
||
Double Excitation Contribution : 4.5513 %
|
||
|
||
||T1||/||T2|| : 4.5795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.685271 |
|
||
| 3 2 | 1 2 | 79 | | 0.685271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053425 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053425 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053425 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.195396
|
||
|
||
Printed all double excitations greater than 0.042668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7253 %
|
||
|
||
Double Excitation Contribution : 4.2747 %
|
||
|
||
||T1||/||T2|| : 4.7322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | -0.683794 |
|
||
| 3 2 | 2 2 | 80 | | 0.683794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010108 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.011227 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010108 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.011227 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.009898 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.012700 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.012094 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.014797 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.034793 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.010695 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016887 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.034793 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016887 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.011474 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.017346 |
|
||
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008407 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.020406 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.017346 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.020406 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.034793 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.017346 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016887 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.020406 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.009898 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.012700 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.011474 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.012094 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.014797 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.034793 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.017346 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.010695 |
|
||
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008407 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016887 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.020406 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.008407 |
|
||
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.010002 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | 0.009942 |
|
||
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.009380 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.016434 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.008407 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.008407 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.010002 |
|
||
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.010002 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | 0.009942 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | -0.009942 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.009380 |
|
||
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.009380 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.008407 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.010002 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | 0.009942 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.009380 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.016434 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.016434 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.016434 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012788 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.009804 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.010804 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.012938 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.010724 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009651 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012788 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.011967 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.013526 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.015747 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.018644 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010707 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018348 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013277 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022224 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012619 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.012938 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.008380 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.036930 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.009814 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015039 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.015529 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018348 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012720 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.009106 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009306 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022224 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012619 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.012938 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012788 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.008372 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.013816 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.012479 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.018052 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022224 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.008774 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012619 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.020178 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.009814 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.011511 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018348 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.009648 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018348 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.008372 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.008380 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.009804 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.010804 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.012938 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.010724 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009651 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012788 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015039 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.015529 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018348 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012720 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.011967 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.013526 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.015747 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.009648 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018348 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018348 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013277 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.020178 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.009814 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.009106 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009306 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.013816 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.012479 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018052 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022224 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.008774 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012619 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.011511 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018348 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.036930 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.009814 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.018644 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.195679
|
||
|
||
Printed all double excitations greater than 0.008270
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.552530
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.512973 13.958699
|
||
2 0.516497 14.054611
|
||
3 0.552531 15.035125
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.919768119826585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2711 %
|
||
|
||
Double Excitation Contribution : 4.7289 %
|
||
|
||
||T1||/||T2|| : 4.4885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.685567 |
|
||
| 3 2 | 1 2 | 79 | | 0.685567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063887 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056071 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056071 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.195214
|
||
|
||
Printed all double excitations greater than 0.043492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4487 %
|
||
|
||
Double Excitation Contribution : 4.5513 %
|
||
|
||
||T1||/||T2|| : 4.5795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.685271 |
|
||
| 3 2 | 1 2 | 79 | | 0.685271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053425 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053425 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053425 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.195396
|
||
|
||
Printed all double excitations greater than 0.042668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7253 %
|
||
|
||
Double Excitation Contribution : 4.2747 %
|
||
|
||
||T1||/||T2|| : 4.7322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | -0.683794 |
|
||
| 3 2 | 2 2 | 80 | | 0.683794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010108 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.011227 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010108 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.011227 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.009898 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.012700 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.012094 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.014797 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.034793 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.010695 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016887 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.034793 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016887 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.011474 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.017346 |
|
||
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008407 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.020406 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.017346 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.020406 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.034793 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.017346 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016887 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.020406 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.009898 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.012700 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.011474 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.012094 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.014797 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.034793 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.017346 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.010695 |
|
||
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008407 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016887 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.020406 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.008406 |
|
||
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.010002 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | 0.009942 |
|
||
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.009380 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.016434 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.008406 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.008406 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.010002 |
|
||
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.010002 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | 0.009942 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | -0.009942 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.009380 |
|
||
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.009380 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.008406 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.010002 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | 0.009942 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.009380 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.016434 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.016434 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.016434 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012788 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.009804 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.010804 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.012938 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.010724 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009651 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012788 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.011967 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.013526 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.015747 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.018644 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010707 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018348 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013277 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022224 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012619 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.012938 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.008380 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.036930 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.009814 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015039 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.015529 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018348 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012720 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.009106 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009306 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022224 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012619 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.012938 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012788 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.008372 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.013816 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.012479 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.018052 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022224 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.008774 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012619 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.020178 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.009814 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.011511 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018348 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.009648 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018348 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.008372 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.008380 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.009804 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.010804 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.012938 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.010724 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009651 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012788 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015039 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.015529 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018348 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012720 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.011967 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.013526 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.015747 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.009648 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018348 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018348 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013277 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.020178 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.009814 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.009106 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009306 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.013816 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.012479 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018052 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022224 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.008774 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012619 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.011511 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018348 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.036930 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.009814 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.018644 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.195679
|
||
|
||
Printed all double excitations greater than 0.008270
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.516497
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513017 13.959912
|
||
2 0.516535 14.055636
|
||
|
||
Converged root to diff. -0.000038 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.955763670853685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2831 %
|
||
|
||
Double Excitation Contribution : 4.7169 %
|
||
|
||
||T1||/||T2|| : 4.4945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.685610 |
|
||
| 3 2 | 1 2 | 79 | | 0.685610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063787 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055947 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055947 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.195226
|
||
|
||
Printed all double excitations greater than 0.043437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4603 %
|
||
|
||
Double Excitation Contribution : 4.5397 %
|
||
|
||
||T1||/||T2|| : 4.5856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.685314 |
|
||
| 3 2 | 1 2 | 79 | | 0.685314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053306 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053306 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053306 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.195408
|
||
|
||
Printed all double excitations greater than 0.042613
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.513017
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513020 13.959984
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.959278817959671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2831 %
|
||
|
||
Double Excitation Contribution : 4.7169 %
|
||
|
||
||T1||/||T2|| : 4.4945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.685610 |
|
||
| 3 2 | 1 2 | 79 | | 0.685610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063787 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055947 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055947 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.195226
|
||
|
||
Printed all double excitations greater than 0.043437
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.529958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5019450750 13.6586202878
|
||
2 0.5174223926 14.0797795241
|
||
3 0.5295996112 14.4111384969
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.970353741412850
|
||
@@ 4 2 -459.954876423793110
|
||
@@ 4 3 -459.942699205233225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8101 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2264 % / 0.9635 %
|
||
|
||
||T1||/||T2|| : 9.1125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.693880 |
|
||
| 3 2 | 1 2 | 79 | | 0.693880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025644 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.198806
|
||
|
||
|
||
Printed all double excitations greater than 0.021817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2446 % / 1.1680 %
|
||
|
||
||T1||/||T2|| : 8.3543
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.696342 |
|
||
| 3 2 | 1 2 | 79 | | 0.696342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031113 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198582
|
||
|
||
|
||
Printed all double excitations greater than 0.023770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0126 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1714 % / 0.8161 %
|
||
|
||
||T1||/||T2|| : 10.0136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.689193 |
|
||
| 3 2 | 2 2 | 80 | | 0.689193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005502 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005707 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005502 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005707 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004692 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.005015 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008867 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005754 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005222 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017494 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008589 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005217 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.006022 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.008175 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009722 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005222 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017494 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.008175 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008589 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009722 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004692 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.005015 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008867 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005217 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.006022 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005754 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005684 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005219 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.005065 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.005438 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005044 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.005324 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.005065 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005941 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.005438 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005044 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.005324 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008569 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004232 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005219 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.007171 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008569 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005150 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004232 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005684 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.004579 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.007855 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | -0.004794 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006611 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005171 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.006710 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005334 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004938 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006492 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.005982 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.004629 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.006625 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.004298 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007823 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006705 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005437 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004171 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004655 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.018024 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005249 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007143 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006165 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004404 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004293 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004819 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004863 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004275 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006504 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.007009 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.006356 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009100 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006704 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011581 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004448 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006349 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010193 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004398 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004745 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005809 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009380 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004779 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.004579 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.007855 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | -0.004794 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006611 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005171 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.006710 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005334 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004938 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006492 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005249 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007143 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006165 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004404 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.005982 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.004629 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.006625 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.004298 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007823 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004779 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004655 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006504 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010193 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004398 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004293 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004819 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004863 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.007009 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.006356 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009100 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006704 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011581 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004448 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006349 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005809 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009380 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.018024 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004745 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006705 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005437 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004171 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.199010
|
||
|
||
|
||
Printed all double excitations greater than 0.003975
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.529600
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.501945 13.658617
|
||
2 0.517422 14.079775
|
||
3 0.529600 14.411139
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.942699184329229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8101 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2264 % / 0.9635 %
|
||
|
||
||T1||/||T2|| : 9.1125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.693880 |
|
||
| 3 2 | 1 2 | 79 | | 0.693880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025644 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.198806
|
||
|
||
|
||
Printed all double excitations greater than 0.021817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2446 % / 1.1680 %
|
||
|
||
||T1||/||T2|| : 8.3543
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.696342 |
|
||
| 3 2 | 1 2 | 79 | | 0.696342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031113 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198582
|
||
|
||
|
||
Printed all double excitations greater than 0.023770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0126 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1714 % / 0.8161 %
|
||
|
||
||T1||/||T2|| : 10.0136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.689193 |
|
||
| 3 2 | 2 2 | 80 | | 0.689193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005502 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005707 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005502 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005707 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004692 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.005015 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008867 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005754 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005222 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017494 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008589 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005217 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.006022 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.008175 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009722 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005222 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017494 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.008175 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008589 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009722 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004692 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.005015 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008867 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005217 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.006022 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005754 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005684 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005219 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.005065 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.005438 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005044 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.005324 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.005065 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005941 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.005438 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005044 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.005324 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008569 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004232 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005219 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.007171 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008569 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005150 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004232 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005684 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.004579 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.007855 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | -0.004794 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006611 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005171 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.006710 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005334 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004938 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006492 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.005982 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.004629 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.006625 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.004298 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007823 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006705 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005437 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004171 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004655 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.018024 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005249 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007143 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006165 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004404 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004293 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004819 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004863 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004275 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006504 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.007009 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.006356 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009100 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006704 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011581 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004448 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006349 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010193 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004398 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004745 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005809 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009380 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004779 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.004579 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.007855 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | -0.004794 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006611 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005171 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.006710 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005334 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004938 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006492 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005249 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007143 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006165 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004404 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.005982 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.004629 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.006625 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.004298 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007823 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004779 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004655 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006504 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010193 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004398 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004293 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004819 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004863 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.007009 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.006356 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009100 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006704 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011581 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004448 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006349 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005809 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009380 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.018024 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004745 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006705 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005437 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004171 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.199010
|
||
|
||
|
||
Printed all double excitations greater than 0.003975
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.517422
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.501941 13.658497
|
||
2 0.517437 14.080188
|
||
|
||
Converged root to diff. -0.000015 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.954861423267630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8101 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2264 % / 0.9635 %
|
||
|
||
||T1||/||T2|| : 9.1125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.693880 |
|
||
| 3 2 | 1 2 | 79 | | 0.693880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025644 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.198806
|
||
|
||
|
||
Printed all double excitations greater than 0.021817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5888 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2443 % / 1.1670 %
|
||
|
||
||T1||/||T2|| : 8.3582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.696349 |
|
||
| 3 2 | 1 2 | 79 | | 0.696349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031094 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198584
|
||
|
||
|
||
Printed all double excitations greater than 0.023759
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.501941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.501972 13.659348
|
||
|
||
Converged root to diff. -0.000031 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.970327013318183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8122 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2259 % / 0.9618 %
|
||
|
||
||T1||/||T2|| : 9.1210
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.693888 |
|
||
| 3 2 | 1 2 | 79 | | 0.693888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025604 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021797
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -460.0907886517
|
||
Total MP2 energy: -460.4464952338
|
||
Total CC2 energy: -460.4476567994
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5098231 | 13.87299 | 111893.245 | 96.65 |
|
||
| ^1A1 | 2 | 0.5182324 | 14.10182 | 113738.858 | 97.55 |
|
||
| ^1A1 | 3 | 0.5634060 | 15.33106 | 123653.323 | 97.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4610290 | 12.54524 | 101184.168 | 99.21 |
|
||
| ^3A1 | 2 | 0.4856464 | 13.21511 | 106587.073 | 99.37 |
|
||
| ^3A1 | 3 | 0.5057893 | 13.76323 | 111007.924 | 99.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3433647 | 9.34343 | 75359.841 | 96.81 |
|
||
| ^1B1 | 2 | 0.4335958 | 11.79874 | 95163.277 | 97.10 |
|
||
| ^1B1 | 3 | 0.4827813 | 13.13715 | 105958.247 | 96.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3251434 | 8.84760 | 71360.734 | 99.10 |
|
||
| ^3B1 | 2 | 0.4047937 | 11.01500 | 88841.941 | 99.23 |
|
||
| ^3B1 | 3 | 0.4745404 | 12.91290 | 104149.574 | 99.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3433647 | 9.34343 | 75359.841 | 96.81 |
|
||
| ^1B2 | 2 | 0.4335958 | 11.79874 | 95163.277 | 97.10 |
|
||
| ^1B2 | 3 | 0.4827813 | 13.13715 | 105958.247 | 96.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3251434 | 8.84760 | 71360.734 | 99.10 |
|
||
| ^3B2 | 2 | 0.4047937 | 11.01500 | 88841.941 | 99.23 |
|
||
| ^3B2 | 3 | 0.4745404 | 12.91290 | 104149.574 | 99.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5182323 | 14.10182 | 113738.852 | 97.04 |
|
||
| ^1A2 | 2 | 0.5217581 | 14.19776 | 114512.665 | 97.19 |
|
||
| ^1A2 | 3 | 0.5595424 | 15.22592 | 122805.357 | 97.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5057892 | 13.76322 | 111007.900 | 99.20 |
|
||
| ^3A2 | 2 | 0.5229030 | 14.22891 | 114763.937 | 99.08 |
|
||
| ^3A2 | 3 | 0.5341280 | 14.53436 | 117227.541 | 99.37 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.9378336561
|
||
2 ^1A1 -459.9294244244
|
||
3 ^1A1 -459.8842508013
|
||
1 ^3A1 -459.9866278044
|
||
2 ^3A1 -459.9620103546
|
||
3 ^3A1 -459.9418674750
|
||
1 ^1B1 -460.1042920981
|
||
2 ^1B1 -460.0140610018
|
||
3 ^1B1 -459.9648754969
|
||
1 ^3B1 -460.1225133698
|
||
2 ^3B1 -460.0428631283
|
||
3 ^3B1 -459.9731164192
|
||
1 ^1B2 -460.1042920981
|
||
2 ^1B2 -460.0140610018
|
||
3 ^1B2 -459.9648754969
|
||
1 ^3B2 -460.1225133698
|
||
2 ^3B2 -460.0428631283
|
||
3 ^3B2 -459.9731164192
|
||
1 ^1A2 -459.9294244526
|
||
2 ^1A2 -459.9258987030
|
||
3 ^1A2 -459.8881144169
|
||
1 ^3A2 -459.9418675872
|
||
2 ^3A2 -459.9247538229
|
||
3 ^3A2 -459.9135288160
|
||
|
||
|
||
Total SCF energy: -460.0907886517
|
||
Total RSTAR energy: -460.4476567994
|
||
Total CCSD energy: -460.4613088105
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5063757 | 13.77918 | 111136.609 | 95.52 |
|
||
| ^1A1 | 2 | 0.5151969 | 14.01922 | 113072.638 | 96.70 |
|
||
| ^1A1 | 3 | 0.5585130 | 15.19791 | 122579.428 | 96.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4571764 | 12.44040 | 100338.622 | 98.96 |
|
||
| ^3A1 | 2 | 0.4841757 | 13.17509 | 106264.292 | 99.23 |
|
||
| ^3A1 | 3 | 0.5036350 | 13.70461 | 110535.111 | 99.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3420557 | 9.30781 | 75072.545 | 96.03 |
|
||
| ^1B1 | 2 | 0.4301957 | 11.70622 | 94417.051 | 96.12 |
|
||
| ^1B1 | 3 | 0.4805677 | 13.07691 | 105472.416 | 96.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3236780 | 8.80773 | 71039.106 | 98.94 |
|
||
| ^3B1 | 2 | 0.4023416 | 10.94827 | 88303.763 | 99.05 |
|
||
| ^3B1 | 3 | 0.4726970 | 12.86274 | 103745.002 | 98.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3420557 | 9.30781 | 75072.545 | 96.03 |
|
||
| ^1B2 | 2 | 0.4301957 | 11.70622 | 94417.051 | 96.12 |
|
||
| ^1B2 | 3 | 0.4805677 | 13.07691 | 105472.416 | 96.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3236780 | 8.80773 | 71039.106 | 98.94 |
|
||
| ^3B2 | 2 | 0.4023416 | 10.94827 | 88303.763 | 99.05 |
|
||
| ^3B2 | 3 | 0.4726970 | 12.86274 | 103745.002 | 98.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5151967 | 14.01922 | 113072.614 | 96.07 |
|
||
| ^1A2 | 2 | 0.5186860 | 14.11416 | 113838.423 | 96.27 |
|
||
| ^1A2 | 3 | 0.5536193 | 15.06475 | 121505.393 | 96.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5036342 | 13.70458 | 110534.924 | 99.03 |
|
||
| ^3A2 | 2 | 0.5192345 | 14.12909 | 113958.809 | 98.84 |
|
||
| ^3A2 | 3 | 0.5299577 | 14.42088 | 116312.273 | 99.15 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.9549331553
|
||
2 ^1A1 -459.9461119576
|
||
3 ^1A1 -459.9027958386
|
||
1 ^3A1 -460.0041324078
|
||
2 ^3A1 -459.9771330653
|
||
3 ^3A1 -459.9576737833
|
||
1 ^1B1 -460.1192531224
|
||
2 ^1B1 -460.0311130692
|
||
3 ^1B1 -459.9807411167
|
||
1 ^3B1 -460.1376308262
|
||
2 ^3B1 -460.0589672564
|
||
3 ^3B1 -459.9886117951
|
||
1 ^1B2 -460.1192531224
|
||
2 ^1B2 -460.0311130692
|
||
3 ^1B2 -459.9807411167
|
||
1 ^3B2 -460.1376308262
|
||
2 ^3B2 -460.0589672564
|
||
3 ^3B2 -459.9886117951
|
||
1 ^1A2 -459.9461120700
|
||
2 ^1A2 -459.9426227875
|
||
3 ^1A2 -459.9076894995
|
||
1 ^3A2 -459.9576746370
|
||
2 ^3A2 -459.9420742674
|
||
3 ^3A2 -459.9313510937
|
||
|
||
|
||
Total SCF energy: -460.0907886517
|
||
Total RSTAR energy: -460.4613088105
|
||
Total CC3 energy: -460.4722988164
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5037703 | 13.70829 | 110564.807 | 94.40 |
|
||
| ^1A1 | 2 | 0.5130220 | 13.96004 | 112595.324 | 96.07 |
|
||
| ^1A1 | 3 | 0.5574379 | 15.16866 | 122343.474 | 95.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4561123 | 12.41145 | 100105.085 | 98.72 |
|
||
| ^3A1 | 2 | 0.4832884 | 13.15095 | 106069.549 | 99.08 |
|
||
| ^3A1 | 3 | 0.5019693 | 13.65928 | 110169.527 | 98.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3395781 | 9.24039 | 74528.772 | 95.20 |
|
||
| ^1B1 | 2 | 0.4282701 | 11.65382 | 93994.430 | 95.42 |
|
||
| ^1B1 | 3 | 0.4779029 | 13.00440 | 104887.563 | 95.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3221007 | 8.76481 | 70692.938 | 98.70 |
|
||
| ^3B1 | 2 | 0.4012349 | 10.91816 | 88060.871 | 98.86 |
|
||
| ^3B1 | 3 | 0.4705806 | 12.80515 | 103280.512 | 98.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3395781 | 9.24039 | 74528.772 | 95.20 |
|
||
| ^1B2 | 2 | 0.4282701 | 11.65382 | 93994.430 | 95.42 |
|
||
| ^1B2 | 3 | 0.4779029 | 13.00440 | 104887.563 | 95.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3221007 | 8.76481 | 70692.938 | 98.70 |
|
||
| ^3B2 | 2 | 0.4012349 | 10.91816 | 88060.871 | 98.86 |
|
||
| ^3B2 | 3 | 0.4705806 | 12.80515 | 103280.512 | 98.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5130200 | 13.95998 | 112594.874 | 95.28 |
|
||
| ^1A2 | 2 | 0.5165351 | 14.05564 | 113366.360 | 95.46 |
|
||
| ^1A2 | 3 | 0.5525307 | 15.03513 | 121266.470 | 95.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5019718 | 13.65935 | 110170.075 | 98.81 |
|
||
| ^3A2 | 2 | 0.5174374 | 14.08019 | 113564.380 | 98.59 |
|
||
| ^3A2 | 3 | 0.5295996 | 14.41114 | 116233.683 | 99.01 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.9685284818
|
||
2 ^1A1 -459.9592767682
|
||
3 ^1A1 -459.9148609298
|
||
1 ^3A1 -460.0161864831
|
||
2 ^3A1 -459.9890103861
|
||
3 ^3A1 -459.9703295132
|
||
1 ^1B1 -460.1327207407
|
||
2 ^1B1 -460.0440286792
|
||
3 ^1B1 -459.9943959110
|
||
1 ^3B1 -460.1501980882
|
||
2 ^3B1 -460.0710639602
|
||
3 ^3B1 -460.0017181742
|
||
1 ^1B2 -460.1327207407
|
||
2 ^1B2 -460.0440286792
|
||
3 ^1B2 -459.9943959110
|
||
1 ^3B2 -460.1501980882
|
||
2 ^3B2 -460.0710639602
|
||
3 ^3B2 -460.0017181742
|
||
1 ^1A2 -459.9592788180
|
||
2 ^1A2 -459.9557636709
|
||
3 ^1A2 -459.9197681198
|
||
1 ^3A2 -459.9703270133
|
||
2 ^3A2 -459.9548614233
|
||
3 ^3A2 -459.9426991843
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 43102.247 32601.110
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 04:13:55 2020
|
||
Host name : nazare092.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 11 hours 58 minutes 26 seconds
|
||
Total wall time used in DALTON: 9 hours 3 minutes 22 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 04:13:55 2020
|
||
Host name : nazare092.cluster
|