16531 lines
704 KiB
Plaintext
16531 lines
704 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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||
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 20:05:06 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/F2/QZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 1.900
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.95000000 Isotope 1
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|
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 1.005437 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.005437
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 9.602771 0.000000 1.000000 0.000000
|
||
IC 9.602771 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 52628.46 MHz ( 1.755496 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 42.631578947368 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F s 9 + 10
|
||
6 F pz 15 - 16
|
||
7 F pz 21 - 22
|
||
8 F pz 27 - 28
|
||
9 F pz 33 - 34
|
||
10 F dxx 35 + 36
|
||
11 F dyy 41 + 42
|
||
12 F dzz 45 + 46
|
||
13 F dxx 47 + 48
|
||
14 F dyy 53 + 54
|
||
15 F dzz 57 + 58
|
||
16 F dxx 59 + 60
|
||
17 F dyy 65 + 66
|
||
18 F dzz 69 + 70
|
||
19 F fxxz 75 - 76
|
||
20 F fyyz 85 - 86
|
||
21 F fzzz 89 - 90
|
||
22 F fxxz 95 - 96
|
||
23 F fyyz 105 - 106
|
||
24 F fzzz 109 - 110
|
||
25 F g500 111 + 112
|
||
26 F g500 117 + 118
|
||
27 F g500 121 + 122
|
||
28 F g500 131 + 132
|
||
29 F g500 135 + 136
|
||
30 F g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 F px 11 + 12
|
||
32 F px 17 + 18
|
||
33 F px 23 + 24
|
||
34 F px 29 + 30
|
||
35 F dxz 39 - 40
|
||
36 F dxz 51 - 52
|
||
37 F dxz 63 - 64
|
||
38 F fxxx 71 + 72
|
||
39 F fxyy 77 + 78
|
||
40 F fxzz 81 + 82
|
||
41 F fxxx 91 + 92
|
||
42 F fxyy 97 + 98
|
||
43 F fxzz 101 + 102
|
||
44 F g500 115 - 116
|
||
45 F g500 125 - 126
|
||
46 F g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 F py 13 + 14
|
||
48 F py 19 + 20
|
||
49 F py 25 + 26
|
||
50 F py 31 + 32
|
||
51 F dyz 43 - 44
|
||
52 F dyz 55 - 56
|
||
53 F dyz 67 - 68
|
||
54 F fxxy 73 + 74
|
||
55 F fyyy 83 + 84
|
||
56 F fyzz 87 + 88
|
||
57 F fxxy 93 + 94
|
||
58 F fyyy 103 + 104
|
||
59 F fyzz 107 + 108
|
||
60 F g500 119 - 120
|
||
61 F g500 133 - 134
|
||
62 F g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 F dxy 37 + 38
|
||
64 F dxy 49 + 50
|
||
65 F dxy 61 + 62
|
||
66 F fxyz 79 - 80
|
||
67 F fxyz 99 - 100
|
||
68 F g500 113 + 114
|
||
69 F g500 123 + 124
|
||
70 F g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 F s 1 - 2
|
||
72 F s 3 - 4
|
||
73 F s 5 - 6
|
||
74 F s 7 - 8
|
||
75 F s 9 - 10
|
||
76 F pz 15 + 16
|
||
77 F pz 21 + 22
|
||
78 F pz 27 + 28
|
||
79 F pz 33 + 34
|
||
80 F dxx 35 - 36
|
||
81 F dyy 41 - 42
|
||
82 F dzz 45 - 46
|
||
83 F dxx 47 - 48
|
||
84 F dyy 53 - 54
|
||
85 F dzz 57 - 58
|
||
86 F dxx 59 - 60
|
||
87 F dyy 65 - 66
|
||
88 F dzz 69 - 70
|
||
89 F fxxz 75 + 76
|
||
90 F fyyz 85 + 86
|
||
91 F fzzz 89 + 90
|
||
92 F fxxz 95 + 96
|
||
93 F fyyz 105 + 106
|
||
94 F fzzz 109 + 110
|
||
95 F g500 111 - 112
|
||
96 F g500 117 - 118
|
||
97 F g500 121 - 122
|
||
98 F g500 131 - 132
|
||
99 F g500 135 - 136
|
||
100 F g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 F px 11 - 12
|
||
102 F px 17 - 18
|
||
103 F px 23 - 24
|
||
104 F px 29 - 30
|
||
105 F dxz 39 + 40
|
||
106 F dxz 51 + 52
|
||
107 F dxz 63 + 64
|
||
108 F fxxx 71 - 72
|
||
109 F fxyy 77 - 78
|
||
110 F fxzz 81 - 82
|
||
111 F fxxx 91 - 92
|
||
112 F fxyy 97 - 98
|
||
113 F fxzz 101 - 102
|
||
114 F g500 115 + 116
|
||
115 F g500 125 + 126
|
||
116 F g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 F py 13 - 14
|
||
118 F py 19 - 20
|
||
119 F py 25 - 26
|
||
120 F py 31 - 32
|
||
121 F dyz 43 + 44
|
||
122 F dyz 55 + 56
|
||
123 F dyz 67 + 68
|
||
124 F fxxy 73 - 74
|
||
125 F fyyy 83 - 84
|
||
126 F fyzz 87 - 88
|
||
127 F fxxy 93 - 94
|
||
128 F fyyy 103 - 104
|
||
129 F fyzz 107 - 108
|
||
130 F g500 119 + 120
|
||
131 F g500 133 + 134
|
||
132 F g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 F dxy 37 - 38
|
||
134 F dxy 49 - 50
|
||
135 F dxy 61 - 62
|
||
136 F fxyz 79 + 80
|
||
137 F fxyz 99 + 100
|
||
138 F g500 113 - 114
|
||
139 F g500 123 - 124
|
||
140 F g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.60 seconds
|
||
Total CPU time used in HERMIT: 2.81 seconds
|
||
Total wall time used in HERMIT: 0.72 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.404829 -2.061090 -0.736824
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.876919
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.876919
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.403944 -1.343428 -0.420285
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.583081
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.583081
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:05:06 2020
|
||
Host name : nazare092.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.25 seconds
|
||
WALL time used in FORMSUP is 0.25 seconds
|
||
@ 1 -198.123504949 4.05D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.989906
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.524557483 9.28D-01 -4.01D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.984881
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.551311361 2.28D-01 -2.68D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.992151
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.553600297 5.97D-02 -2.29D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.989744
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.553765502 7.05D-03 -1.65D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.990285
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.553767950 7.66D-04 -2.45D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.990231
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.553767983 8.61D-05 -3.36D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.990235
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.553767984 9.50D-06 -5.05D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.990235
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.553767984 9.03D-07 -5.17D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.553767983859 9.03D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.38150258 -2.16449631 -0.92774043 0.46394725 0.61442277
|
||
1.34799069 1.86653033 2.03821150 2.73175606 4.14889835
|
||
4.83529663 5.09685119 5.16341732 5.38276364 7.13050211
|
||
11.01155138 11.09662673 11.74848559 11.83355345 14.58348965
|
||
14.85159348 15.25125799 15.67431912
|
||
|
||
2 B3u -0.98273533 0.53212016 1.64237528 2.06915807 4.17601295
|
||
4.32692197 5.11272420 5.85305231 11.18424171 11.79519602
|
||
14.42446131 14.90274095 15.06814940 16.51420889 31.49818456
|
||
33.90000542
|
||
|
||
3 B2u -0.98273533 0.53212016 1.64237528 2.06915807 4.17601295
|
||
4.32692197 5.11272420 5.85305231 11.18424171 11.79519602
|
||
14.42446131 14.90274095 15.06814940 16.51420889 31.49818456
|
||
33.90000542
|
||
|
||
4 B1g 1.34799069 4.14889835 5.16341732 11.09662673 11.74848559
|
||
14.85159348 15.25125799 31.13517319
|
||
|
||
5 B1u -26.38040669 -1.34531957 0.39757066 0.82928348 1.00977177
|
||
1.87494520 1.92639380 2.51887128 3.98694195 4.77953470
|
||
5.37009505 5.47930074 5.75856960 6.82348693 8.65678575
|
||
11.44410251 12.02268450 12.92243115 14.24943790 15.29302301
|
||
15.32336581 15.67566603
|
||
|
||
6 B2g -0.52765442 0.68495277 2.17427731 2.61356239 4.79510888
|
||
5.12871986 5.60605727 7.37921909 12.75217001 13.75392770
|
||
14.46359550 15.29861399 15.71547449 18.31313061 31.64019617
|
||
34.70226102
|
||
|
||
7 B3g -0.52765442 0.68495277 2.17427731 2.61356239 4.79510888
|
||
5.12871986 5.60605727 7.37921909 12.75217001 13.75392770
|
||
14.46359550 15.29861399 15.71547449 18.31313061 31.64019617
|
||
34.70226102
|
||
|
||
8 Au 1.87494520 5.37009505 5.75856960 12.02268450 14.24943790
|
||
15.29302301 15.67566603 31.47762342
|
||
|
||
E(LUMO) : 0.39757066 au (symmetry 5)
|
||
- E(HOMO) : -0.52765442 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 0.92522509 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.645 0.350
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.553767983859
|
||
@ Nuclear repulsion: 42.631578947368
|
||
@ Electronic energy: -241.185346931227
|
||
|
||
@ Final gradient norm: 0.000000902807
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:05:07 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 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7085 -0.0094 0.0031 0.0870 -0.0141 0.0000 0.1701
|
||
2 F :s 0.0066 0.6157 0.2521 0.0671 -0.0252 0.0000 0.9643
|
||
3 F :s -0.0002 0.0080 -0.0278 -0.8683 0.2132 -0.0000 -1.8069
|
||
4 F :s -0.0020 -0.0416 0.0388 0.0735 -0.0154 0.0000 1.7668
|
||
5 F :s -0.0023 -0.0919 0.1908 3.0336 -0.3436 0.0000 2.9277
|
||
6 F :pz -0.0093 -0.2536 0.6605 -0.1532 -0.1478 0.0000 -0.1648
|
||
7 F :pz 0.0047 -0.0125 -0.0026 0.1364 0.4479 0.0000 -0.6070
|
||
8 F :pz 0.0049 0.0595 -0.0250 -0.6393 -2.2409 -0.0000 2.9907
|
||
9 F :pz 0.0021 0.0513 -0.0641 0.2387 1.5481 -0.0000 -0.9577
|
||
10 F :dxx -0.0006 0.0002 0.0014 -0.0312 0.0042 -0.0048 -0.0609
|
||
11 F :dyy -0.0006 0.0002 0.0014 -0.0312 0.0042 0.0048 -0.0609
|
||
12 F :dzz -0.0001 0.0034 -0.0035 -0.0330 0.0083 0.0000 -0.0508
|
||
13 F :dxx 0.0008 -0.0041 0.0020 -0.0590 0.0078 -0.0254 -0.1377
|
||
14 F :dyy 0.0008 -0.0041 0.0020 -0.0590 0.0078 0.0254 -0.1377
|
||
15 F :dzz -0.0011 0.0129 -0.0156 -0.0648 0.0472 -0.0000 -0.1441
|
||
16 F :dxx -0.0001 0.0003 -0.0104 -0.5734 0.1561 -0.3176 -1.1638
|
||
17 F :dyy -0.0001 0.0003 -0.0104 -0.5734 0.1561 0.3176 -1.1638
|
||
18 F :dzz 0.0002 0.0116 -0.0287 -0.5775 0.1056 -0.0000 -0.7077
|
||
19 F :fxxz -0.0002 0.0004 -0.0005 0.0037 0.0122 0.0010 -0.0131
|
||
20 F :fyyz -0.0002 0.0004 -0.0005 0.0037 0.0122 -0.0010 -0.0131
|
||
21 F :fzzz -0.0002 -0.0014 0.0015 0.0030 0.0103 0.0000 -0.0138
|
||
22 F :fxxz -0.0001 -0.0018 -0.0026 0.0619 0.2362 0.0022 -0.3089
|
||
23 F :fyyz -0.0001 -0.0018 -0.0026 0.0619 0.2362 -0.0022 -0.3089
|
||
24 F :fzzz -0.0003 -0.0070 0.0028 0.0668 0.2378 0.0000 -0.3330
|
||
25 F :g500 -0.0001 0.0003 -0.0001 -0.0102 0.0015 0.0064 -0.0181
|
||
26 F :g500 -0.0003 0.0006 -0.0002 -0.0205 0.0029 -0.0000 -0.0363
|
||
27 F :g500 -0.0001 0.0001 -0.0001 -0.0217 0.0074 0.0062 -0.0513
|
||
28 F :g500 -0.0001 0.0003 -0.0001 -0.0102 0.0015 -0.0064 -0.0181
|
||
29 F :g500 -0.0001 0.0001 -0.0001 -0.0217 0.0074 -0.0062 -0.0513
|
||
30 F :g500 0.0001 0.0005 -0.0005 -0.0106 0.0019 0.0000 -0.0203
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.1533 -0.0474 0.0000 0.2516 0.3189 0.0000
|
||
2 F :s -0.9159 -0.2560 0.0000 0.6942 0.6124 0.0000
|
||
3 F :s 1.4075 0.6189 -0.0000 -3.5889 -4.3080 -0.0000
|
||
4 F :s -1.9033 -2.6028 0.0000 5.5653 7.4047 0.0000
|
||
5 F :s -1.9576 0.3408 0.0000 2.0939 2.0019 0.0000
|
||
6 F :pz -0.4726 0.2077 0.0000 -0.2123 -0.0945 0.0000
|
||
7 F :pz -0.9767 1.8517 0.0000 -0.4263 0.4138 -0.0000
|
||
8 F :pz 4.6997 -6.4164 -0.0000 3.6674 -3.0956 -0.0000
|
||
9 F :pz -0.8540 0.0496 -0.0000 -0.6192 0.4671 -0.0000
|
||
10 F :dxx 0.0469 0.0198 0.0141 -0.0762 -0.1522 0.0711
|
||
11 F :dyy 0.0469 0.0198 -0.0141 -0.0762 -0.1522 -0.0711
|
||
12 F :dzz 0.0536 0.0082 -0.0000 -0.1594 -0.1030 0.0000
|
||
13 F :dxx 0.0965 0.0178 0.0031 -0.2325 -0.3356 0.0180
|
||
14 F :dyy 0.0965 0.0178 -0.0031 -0.2325 -0.3356 -0.0180
|
||
15 F :dzz 0.0848 0.1053 -0.0000 -0.4417 -0.2712 -0.0000
|
||
16 F :dxx 0.6232 -0.1755 -0.1151 -1.1575 -0.9656 -0.2053
|
||
17 F :dyy 0.6232 -0.1755 0.1151 -1.1575 -0.9656 0.2053
|
||
18 F :dzz 1.0300 1.0696 -0.0000 -0.6891 -1.3686 -0.0000
|
||
19 F :fxxz -0.0244 0.0148 0.0248 -0.0376 0.0409 -0.0109
|
||
20 F :fyyz -0.0244 0.0148 -0.0248 -0.0376 0.0409 0.0109
|
||
21 F :fzzz -0.0210 0.0260 0.0000 -0.0247 0.0310 0.0000
|
||
22 F :fxxz -0.4822 0.7824 -0.3066 -0.5028 0.4255 0.0852
|
||
23 F :fyyz -0.4822 0.7824 0.3066 -0.5028 0.4255 -0.0852
|
||
24 F :fzzz -0.5141 0.7409 0.0000 -0.4788 0.4807 0.0000
|
||
25 F :g500 0.0186 0.0136 0.0113 -0.0218 -0.0581 0.0458
|
||
26 F :g500 0.0371 0.0272 -0.0000 -0.0435 -0.1162 -0.0000
|
||
27 F :g500 0.0269 0.0017 0.0092 -0.1098 -0.0811 0.0561
|
||
28 F :g500 0.0186 0.0136 -0.0113 -0.0218 -0.0581 -0.0458
|
||
29 F :g500 0.0269 0.0017 -0.0092 -0.1098 -0.0811 -0.0561
|
||
30 F :g500 0.0158 -0.0102 -0.0000 -0.0632 -0.0302 0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6715 -0.2809 0.1563 -0.7027 -0.0000 0.3269 0.5524
|
||
2 F :px -0.0017 0.4830 -0.1176 -1.6084 0.0000 -0.1209 -1.2680
|
||
3 F :px -0.0059 -2.2979 0.6145 6.8743 0.0000 0.8503 6.8245
|
||
4 F :px -0.0573 1.0300 -0.1535 -0.6554 0.0000 -0.1723 -0.6536
|
||
5 F :dxz -0.0047 0.0030 0.0116 0.0036 -0.0000 0.0906 -0.0316
|
||
6 F :dxz -0.0121 0.0100 0.0664 0.0016 0.0000 0.0420 -0.0525
|
||
7 F :dxz -0.0175 0.0129 0.6706 0.0698 0.0000 -0.3868 0.1125
|
||
8 F :fxxx -0.0002 0.0126 -0.0010 -0.0322 0.0135 -0.0176 -0.0703
|
||
9 F :fxyy -0.0002 0.0126 -0.0010 -0.0322 -0.0405 -0.0176 -0.0703
|
||
10 F :fxzz 0.0021 0.0100 -0.0042 -0.0317 -0.0000 -0.0056 -0.0726
|
||
11 F :fxxx -0.0011 0.2420 -0.0550 -0.7545 -0.1416 -0.1040 -1.0512
|
||
12 F :fxyy -0.0011 0.2420 -0.0550 -0.7545 0.4249 -0.1040 -1.0512
|
||
13 F :fxzz 0.0051 0.2382 -0.0425 -0.7593 0.0000 -0.3793 -0.9251
|
||
14 F :g500 -0.0003 -0.0005 -0.0148 0.0010 0.0027 0.0650 -0.0166
|
||
15 F :g500 -0.0003 -0.0005 -0.0148 0.0010 -0.0082 0.0650 -0.0166
|
||
16 F :g500 -0.0014 0.0008 -0.0104 0.0009 -0.0000 0.0530 -0.0188
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px 0.0135 0.0000 -1.1370 5.1169
|
||
2 F :px 0.2410 -0.0000 0.4903 -2.4402
|
||
3 F :px -0.5277 -0.0000 1.5262 -5.5351
|
||
4 F :px -0.0149 -0.0000 0.1989 -1.0513
|
||
5 F :dxz -0.1186 0.0000 0.0383 0.0117
|
||
6 F :dxz 0.0127 -0.0000 -0.1279 -0.4101
|
||
7 F :dxz 0.4763 0.0000 -0.1276 -0.0341
|
||
8 F :fxxx -0.0069 0.0008 -0.0701 0.0120
|
||
9 F :fxyy -0.0069 -0.0023 -0.0701 0.0120
|
||
10 F :fxzz 0.0415 0.0000 0.1536 0.1472
|
||
11 F :fxxx 0.2096 -0.0140 -0.1454 0.5509
|
||
12 F :fxyy 0.2096 0.0419 -0.1454 0.5509
|
||
13 F :fxzz -0.3305 0.0000 -0.2068 0.4894
|
||
14 F :g500 -0.0747 -0.1378 0.1700 0.0783
|
||
15 F :g500 -0.0747 0.4133 0.1700 0.0783
|
||
16 F :g500 -0.0970 0.0000 -0.1369 0.0301
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6715 -0.2809 0.1563 -0.7027 -0.0000 0.3269 0.5524
|
||
2 F :py -0.0017 0.4830 -0.1176 -1.6084 0.0000 -0.1209 -1.2680
|
||
3 F :py -0.0059 -2.2979 0.6145 6.8743 0.0000 0.8503 6.8245
|
||
4 F :py -0.0573 1.0300 -0.1535 -0.6554 0.0000 -0.1723 -0.6536
|
||
5 F :dyz -0.0047 0.0030 0.0116 0.0036 -0.0000 0.0906 -0.0316
|
||
6 F :dyz -0.0121 0.0100 0.0664 0.0016 0.0000 0.0420 -0.0525
|
||
7 F :dyz -0.0175 0.0129 0.6706 0.0698 0.0000 -0.3868 0.1125
|
||
8 F :fxxy -0.0002 0.0126 -0.0010 -0.0322 -0.0405 -0.0176 -0.0703
|
||
9 F :fyyy -0.0002 0.0126 -0.0010 -0.0322 0.0135 -0.0176 -0.0703
|
||
10 F :fyzz 0.0021 0.0100 -0.0042 -0.0317 -0.0000 -0.0056 -0.0726
|
||
11 F :fxxy -0.0011 0.2420 -0.0550 -0.7545 0.4249 -0.1040 -1.0512
|
||
12 F :fyyy -0.0011 0.2420 -0.0550 -0.7545 -0.1416 -0.1040 -1.0512
|
||
13 F :fyzz 0.0051 0.2382 -0.0425 -0.7593 0.0000 -0.3793 -0.9251
|
||
14 F :g500 -0.0003 -0.0005 -0.0148 0.0010 -0.0082 0.0650 -0.0166
|
||
15 F :g500 -0.0003 -0.0005 -0.0148 0.0010 0.0027 0.0650 -0.0166
|
||
16 F :g500 -0.0014 0.0008 -0.0104 0.0009 -0.0000 0.0530 -0.0188
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py 0.0135 0.0000 -1.1370 5.1169
|
||
2 F :py 0.2410 -0.0000 0.4903 -2.4402
|
||
3 F :py -0.5277 -0.0000 1.5262 -5.5351
|
||
4 F :py -0.0149 -0.0000 0.1989 -1.0513
|
||
5 F :dyz -0.1186 0.0000 0.0383 0.0117
|
||
6 F :dyz 0.0127 -0.0000 -0.1279 -0.4101
|
||
7 F :dyz 0.4763 -0.0000 -0.1276 -0.0341
|
||
8 F :fxxy -0.0069 -0.0023 -0.0701 0.0120
|
||
9 F :fyyy -0.0069 0.0008 -0.0701 0.0120
|
||
10 F :fyzz 0.0415 0.0000 0.1536 0.1472
|
||
11 F :fxxy 0.2096 0.0419 -0.1454 0.5509
|
||
12 F :fyyy 0.2096 -0.0140 -0.1454 0.5509
|
||
13 F :fyzz -0.3305 0.0000 -0.2068 0.4894
|
||
14 F :g500 -0.0747 0.4133 0.1700 0.0783
|
||
15 F :g500 -0.0747 -0.1378 0.1700 0.0783
|
||
16 F :g500 -0.0970 0.0000 -0.1369 0.0301
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0097 -0.0282 0.1423 -0.0137 0.0000 -0.1778 -0.0417
|
||
2 F :dxy 0.0508 -0.0062 0.0359 -0.1705 -0.0000 3.9465 0.7086
|
||
3 F :dxy 0.6353 0.2303 -0.4106 0.0321 -0.0000 0.1018 -0.0140
|
||
4 F :fxyz -0.0021 -0.0496 -0.0217 -0.1053 0.0000 -0.1382 0.8020
|
||
5 F :fxyz -0.0044 0.6132 0.1705 0.1200 0.0000 0.0463 -0.3172
|
||
6 F :g500 -0.0127 -0.0226 0.0916 -0.0580 -0.2027 -0.5039 -0.1024
|
||
7 F :g500 -0.0127 -0.0226 0.0916 -0.0580 0.2027 -0.5039 -0.1024
|
||
8 F :g500 -0.0123 -0.0184 0.1121 0.4264 0.0000 -0.4724 -0.0252
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7810
|
||
2 F :dxy 15.3070
|
||
3 F :dxy -0.4234
|
||
5 F :fxyz 0.0142
|
||
6 F :g500 -1.6346
|
||
7 F :g500 -1.6346
|
||
8 F :g500 -1.6320
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7086 -0.0035 0.0035 -0.0467 0.0960 0.0000 0.0851
|
||
2 F :s 0.0063 0.6741 -0.2570 -0.4034 0.0444 0.0000 0.3904
|
||
3 F :s 0.0004 0.0045 0.2613 0.2400 -1.5051 0.0000 0.1349
|
||
4 F :s -0.0025 0.0210 -0.8689 1.4176 -1.2160 -0.0000 -5.3131
|
||
5 F :s -0.0027 0.0584 -5.1030 -1.9610 16.6574 0.0000 -2.7689
|
||
6 F :pz -0.0097 0.2272 0.1318 0.7601 0.2294 -0.0000 0.7284
|
||
7 F :pz 0.0059 -0.0023 -0.0775 0.1105 0.0033 -0.0000 -0.7261
|
||
8 F :pz 0.0041 -0.0436 1.3625 -1.2809 -0.6747 0.0000 7.6276
|
||
9 F :pz 0.0024 -0.0337 2.7330 -0.3393 -4.5924 -0.0000 1.7178
|
||
10 F :dxx -0.0005 0.0024 0.0023 0.0078 -0.0428 -0.0014 -0.0083
|
||
11 F :dyy -0.0005 0.0024 0.0023 0.0078 -0.0428 0.0014 -0.0083
|
||
12 F :dzz -0.0002 -0.0000 -0.0140 0.0316 -0.0276 -0.0000 -0.0821
|
||
13 F :dxx 0.0007 0.0009 0.0036 0.0234 -0.1023 -0.0408 -0.0393
|
||
14 F :dyy 0.0007 0.0009 0.0036 0.0234 -0.1023 0.0408 -0.0393
|
||
15 F :dzz -0.0005 -0.0027 0.0805 -0.0246 -0.1416 0.0000 0.2301
|
||
16 F :dxx 0.0002 0.0065 0.2025 0.2440 -1.3684 -0.4666 -0.1169
|
||
17 F :dyy 0.0002 0.0065 0.2025 0.2440 -1.3684 0.4666 -0.1169
|
||
18 F :dzz 0.0002 -0.0014 -0.4171 0.9287 -0.9205 -0.0000 -2.9229
|
||
22 F :fxxz -0.0001 0.0019 -0.0504 0.0540 0.0333 0.0076 -0.3565
|
||
23 F :fyyz -0.0001 0.0019 -0.0504 0.0540 0.0333 -0.0076 -0.3565
|
||
24 F :fzzz 0.0000 0.0028 0.0380 -0.0323 -0.0345 0.0000 -0.0081
|
||
25 F :g500 -0.0001 0.0004 0.0037 0.0015 -0.0166 0.0097 0.0053
|
||
26 F :g500 -0.0002 0.0007 0.0074 0.0029 -0.0333 0.0000 0.0106
|
||
27 F :g500 -0.0001 0.0006 -0.0028 0.0119 -0.0254 0.0071 -0.0265
|
||
28 F :g500 -0.0001 0.0004 0.0037 0.0015 -0.0166 -0.0097 0.0053
|
||
29 F :g500 -0.0001 0.0006 -0.0028 0.0119 -0.0254 -0.0071 -0.0265
|
||
30 F :g500 -0.0001 0.0002 -0.0137 0.0183 -0.0052 -0.0000 -0.0637
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s 0.2238 0.0769 0.0090 0.0000 0.3925
|
||
2 F :s 1.3240 0.3150 0.0591 -0.0000 0.8405
|
||
3 F :s -3.2369 1.1265 -1.8787 -0.0000 -7.1363
|
||
4 F :s 2.2865 -15.3703 -0.5645 0.0000 10.3296
|
||
5 F :s 16.5080 -5.0569 4.5222 -0.0000 11.9709
|
||
6 F :pz -0.0343 -0.2630 0.5848 0.0000 -0.1089
|
||
7 F :pz 0.0299 -6.2727 -4.5171 0.0000 -0.0837
|
||
8 F :pz -1.8283 36.4316 17.7655 -0.0000 -1.3482
|
||
9 F :pz -3.5966 2.0572 -1.3757 0.0000 -2.0862
|
||
10 F :dxx -0.0851 0.0097 -0.0162 -0.0817 -0.1721
|
||
11 F :dyy -0.0851 0.0097 -0.0162 0.0817 -0.1721
|
||
12 F :dzz -0.0564 -0.1445 0.0029 0.0000 -0.1820
|
||
13 F :dxx -0.2332 -0.0507 -0.0987 -0.0050 -0.5422
|
||
14 F :dyy -0.2332 -0.0507 -0.0987 0.0050 -0.5422
|
||
15 F :dzz -0.2828 0.6960 -0.2390 -0.0000 -0.5786
|
||
16 F :dxx -2.4136 -0.3218 -1.3005 0.3300 -2.5925
|
||
17 F :dyy -2.4136 -0.3218 -1.3005 -0.3300 -2.5925
|
||
18 F :dzz -1.2130 -6.6275 -2.1528 0.0000 -1.8505
|
||
19 F :fxxz 0.0024 -0.0644 -0.0661 0.0044 0.0105
|
||
20 F :fyyz 0.0024 -0.0644 -0.0661 -0.0044 0.0105
|
||
21 F :fzzz 0.0070 -0.0468 -0.0384 -0.0000 0.0131
|
||
22 F :fxxz 0.0842 -2.5385 -1.6170 -0.0350 0.0879
|
||
23 F :fyyz 0.0842 -2.5385 -1.6170 0.0350 0.0879
|
||
24 F :fzzz -0.0421 -1.8304 -2.0910 0.0000 0.0115
|
||
25 F :g500 -0.0341 0.0212 -0.0186 -0.0528 -0.0675
|
||
26 F :g500 -0.0682 0.0424 -0.0371 -0.0000 -0.1351
|
||
27 F :g500 -0.0539 -0.0327 0.0001 -0.0447 -0.1323
|
||
28 F :g500 -0.0341 0.0212 -0.0186 0.0528 -0.0675
|
||
29 F :g500 -0.0539 -0.0327 0.0001 0.0447 -0.1323
|
||
30 F :g500 -0.0141 -0.1476 0.0118 0.0000 -0.0684
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7710 0.3227 0.6023 -0.1856 -0.0000 -0.4314 0.4909
|
||
2 F :px -0.0010 -0.5675 1.3128 -1.9114 -0.0000 1.0457 -1.7368
|
||
3 F :px 0.0090 2.6202 -5.5050 8.0266 0.0000 -5.3163 8.3006
|
||
4 F :px 0.0849 -2.0278 1.4077 -0.2172 0.0000 1.1243 -0.2706
|
||
5 F :dxz 0.0009 0.0006 -0.0124 -0.0009 -0.0000 0.0419 0.0654
|
||
6 F :dxz 0.0027 -0.0124 -0.0035 -0.0144 0.0000 0.2032 0.1913
|
||
7 F :dxz 0.0003 0.0849 -0.9858 -2.0340 -0.0000 -1.1373 -2.0867
|
||
8 F :fxxx 0.0003 -0.0121 0.0270 -0.0170 0.0137 0.0645 -0.0362
|
||
9 F :fxyy 0.0003 -0.0121 0.0270 -0.0170 -0.0410 0.0645 -0.0362
|
||
10 F :fxzz 0.0003 -0.0109 0.0182 -0.0368 -0.0000 0.0362 -0.0819
|
||
11 F :fxxx 0.0014 -0.2664 0.6004 -0.7942 -0.1613 0.8070 -1.0725
|
||
12 F :fxyy 0.0014 -0.2664 0.6004 -0.7942 0.4838 0.8070 -1.0725
|
||
13 F :fxzz 0.0015 -0.2909 0.7270 -0.6194 -0.0000 1.2540 -0.2856
|
||
14 F :g500 -0.0002 -0.0013 0.0084 0.0207 -0.0013 0.0317 0.0515
|
||
15 F :g500 -0.0002 -0.0013 0.0084 0.0207 0.0038 0.0317 0.0515
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px -0.0649 -0.0000 -2.4260 4.6086
|
||
2 F :px -0.3878 0.0000 1.2414 -1.9504
|
||
3 F :px 2.2479 -0.0000 1.8119 -5.8180
|
||
4 F :px 0.2682 0.0000 0.1882 -0.9005
|
||
5 F :dxz -0.2016 0.0000 0.0303 -0.1039
|
||
6 F :dxz 0.1794 -0.0000 1.6710 1.5932
|
||
7 F :dxz -1.6741 -0.0000 1.0524 0.2777
|
||
8 F :fxxx 0.0181 0.0135 -0.0479 0.0167
|
||
9 F :fxyy 0.0181 -0.0404 -0.0479 0.0167
|
||
10 F :fxzz -0.0508 0.0000 0.0416 0.0506
|
||
11 F :fxxx -0.2371 0.0105 -0.1754 0.5733
|
||
12 F :fxyy -0.2371 -0.0315 -0.1754 0.5733
|
||
13 F :fxzz 0.9998 0.0000 -0.8180 0.4570
|
||
14 F :g500 -0.1112 -0.1523 -0.3245 -0.2503
|
||
15 F :g500 -0.1112 0.4568 -0.3245 -0.2503
|
||
16 F :g500 -0.1206 0.0000 0.0459 -0.1173
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7710 0.3227 0.6023 -0.1856 -0.0000 -0.4314 0.4909
|
||
2 F :py -0.0010 -0.5675 1.3128 -1.9114 -0.0000 1.0457 -1.7368
|
||
3 F :py 0.0090 2.6202 -5.5050 8.0266 0.0000 -5.3163 8.3006
|
||
4 F :py 0.0849 -2.0278 1.4077 -0.2172 -0.0000 1.1243 -0.2706
|
||
5 F :dyz 0.0009 0.0006 -0.0124 -0.0009 -0.0000 0.0419 0.0654
|
||
6 F :dyz 0.0027 -0.0124 -0.0035 -0.0144 -0.0000 0.2032 0.1913
|
||
7 F :dyz 0.0003 0.0849 -0.9858 -2.0340 -0.0000 -1.1373 -2.0867
|
||
8 F :fxxy 0.0003 -0.0121 0.0270 -0.0170 -0.0410 0.0645 -0.0362
|
||
9 F :fyyy 0.0003 -0.0121 0.0270 -0.0170 0.0137 0.0645 -0.0362
|
||
10 F :fyzz 0.0003 -0.0109 0.0182 -0.0368 -0.0000 0.0362 -0.0819
|
||
11 F :fxxy 0.0014 -0.2664 0.6004 -0.7942 0.4838 0.8070 -1.0725
|
||
12 F :fyyy 0.0014 -0.2664 0.6004 -0.7942 -0.1613 0.8070 -1.0725
|
||
13 F :fyzz 0.0015 -0.2909 0.7270 -0.6194 -0.0000 1.2540 -0.2856
|
||
14 F :g500 -0.0002 -0.0013 0.0084 0.0207 0.0038 0.0317 0.0515
|
||
15 F :g500 -0.0002 -0.0013 0.0084 0.0207 -0.0013 0.0317 0.0515
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py -0.0649 0.0000 -2.4260 4.6086
|
||
2 F :py -0.3878 -0.0000 1.2414 -1.9504
|
||
3 F :py 2.2479 -0.0000 1.8119 -5.8180
|
||
4 F :py 0.2682 0.0000 0.1882 -0.9005
|
||
5 F :dyz -0.2016 0.0000 0.0303 -0.1039
|
||
6 F :dyz 0.1794 -0.0000 1.6710 1.5932
|
||
7 F :dyz -1.6741 -0.0000 1.0524 0.2777
|
||
8 F :fxxy 0.0181 -0.0404 -0.0479 0.0167
|
||
9 F :fyyy 0.0181 0.0135 -0.0479 0.0167
|
||
10 F :fyzz -0.0508 0.0000 0.0416 0.0506
|
||
11 F :fxxy -0.2371 -0.0315 -0.1754 0.5733
|
||
12 F :fyyy -0.2371 0.0105 -0.1754 0.5733
|
||
13 F :fyzz 0.9998 0.0000 -0.8180 0.4570
|
||
14 F :g500 -0.1112 0.4568 -0.3245 -0.2503
|
||
15 F :g500 -0.1112 -0.1523 -0.3245 -0.2503
|
||
16 F :g500 -0.1206 0.0000 0.0459 -0.1173
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0028 0.1633 -0.0079 0.0000 0.0780 -0.2012 0.0557
|
||
2 F :dxy 0.0816 0.0100 0.0114 -0.0000 -2.0299 3.5902 -0.6252
|
||
3 F :dxy 0.9331 -0.6600 -0.4362 -0.0000 -0.2162 0.0762 0.2444
|
||
4 F :fxyz 0.0032 -0.0087 -0.0771 0.0000 0.1806 0.2227 0.7983
|
||
5 F :fxyz -0.0151 0.0700 1.0664 -0.0000 0.2301 0.0694 -0.7094
|
||
6 F :g500 -0.0194 0.1056 -0.0031 -0.2055 0.3271 -0.4131 0.0394
|
||
7 F :g500 -0.0194 0.1056 -0.0031 0.2055 0.3271 -0.4131 0.0394
|
||
8 F :g500 -0.0143 0.0894 0.0016 0.0000 -0.2057 -0.7332 0.3293
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7978
|
||
2 F :dxy 15.3536
|
||
3 F :dxy -0.4909
|
||
5 F :fxyz -0.0157
|
||
6 F :g500 -1.6338
|
||
7 F :g500 -1.6338
|
||
8 F :g500 -1.6302
|
||
|
||
Total CPU time used in SIRIUS : 0.66 seconds
|
||
Total wall time used in SIRIUS : 0.36 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:05:07 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 *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3815
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.3804
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.0869065922454695
|
||
Iter. 1: Coupled cluster CC2 energy : -199.0868764701391171
|
||
Iter. 2: Coupled cluster CC2 energy : -199.0894576218265115
|
||
Iter. 3: Coupled cluster CC2 energy : -199.0896895917555582
|
||
Iter. 4: Coupled cluster CC2 energy : -199.0896287560055100
|
||
Iter. 5: Coupled cluster CC2 energy : -199.0896293725126043
|
||
Iter. 6: Coupled cluster CC2 energy : -199.0896302645316212
|
||
Iter. 7: Coupled cluster CC2 energy : -199.0896304144975772
|
||
Iter. 8: Coupled cluster CC2 energy : -199.0896304006735136
|
||
Iter. 9: Coupled cluster CC2 energy : -199.0896304012168230
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.089630401217
|
||
Final 2-norm of the CC vector function: 2.43831697D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.5537679839
|
||
|
||
Total MP2 energy: -199.0869065922
|
||
|
||
Total CC2 energy: -199.0896304012
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
Start vector guessed from diagonal
|
||
... selected element no.128
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8180282426 22.2596808028
|
||
2 0.8765415077 23.8519077418
|
||
3 1.0023304118 27.2747979416
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.271602158661182
|
||
@@ 1 2 -198.213088893524457
|
||
@@ 1 3 -198.087299989389521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9431 %
|
||
|
||
Double Excitation Contribution : 3.0569 %
|
||
|
||
||T1||/||T2|| : 5.6314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.691697 |
|
||
| 7 7 | 1 1 | 128 | | -0.691697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.035791 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.035791 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.044356 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.044356 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.036272 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.036272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.196919
|
||
|
||
Printed all double excitations greater than 0.034968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1478 %
|
||
|
||
Double Excitation Contribution : 3.8522 %
|
||
|
||
||T1||/||T2|| : 4.9959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.674167 |
|
||
| 7 7 | 1 1 | 128 | | 0.674167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.045536 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.075103 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.045536 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.040101 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.040101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.196110
|
||
|
||
Printed all double excitations greater than 0.039254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6545 %
|
||
|
||
Double Excitation Contribution : 3.3455 %
|
||
|
||
||T1||/||T2|| : 5.3751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.946924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.039051 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | 0.049989 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | 0.049989 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.053118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.196626
|
||
|
||
Printed all double excitations greater than 0.036581
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
Start vector guessed from diagonal
|
||
... selected element no.128
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7802848574 21.2326310471
|
||
2 0.8037211571 21.8703652042
|
||
3 0.9595366578 26.1103206599
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.309345543848167
|
||
@@ 1 2 -198.285909244090874
|
||
@@ 1 3 -198.130093743380570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0291 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4390 % / 0.5319 %
|
||
|
||
||T1||/||T2|| : 10.0991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.678252 |
|
||
| 7 7 | 1 1 | 128 | | 0.678252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.030993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
|
||
Printed all single excitations greater than 0.199027
|
||
|
||
|
||
Printed all double excitations greater than 0.019707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8735 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3514 % / 0.7751 %
|
||
|
||
||T1||/||T2|| : 9.3688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.694209 |
|
||
| 7 7 | 1 1 | 128 | | 0.694209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.036208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198870
|
||
|
||
|
||
Printed all double excitations greater than 0.021227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8349 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4042 % / 0.7608 %
|
||
|
||
||T1||/||T2|| : 9.2104
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.959540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.025106 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.025106 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.030432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.198832
|
||
|
||
|
||
Printed all double excitations greater than 0.021588
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5169929660 14.0680942323
|
||
2 0.7510515949 20.4371535113
|
||
3 0.9848038475 26.7978758655
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.572637435195645
|
||
@@ 2 2 -198.338578806279969
|
||
@@ 2 3 -198.104826553727236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7245 %
|
||
|
||
Double Excitation Contribution : 3.2755 %
|
||
|
||
||T1||/||T2|| : 5.4341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.933149 |
|
||
| 5 6 | 2 1 | 82 | | 0.280494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.045400 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.036452 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.036890 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.052820 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.048839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.196697
|
||
|
||
Printed all double excitations greater than 0.036197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0971 %
|
||
|
||
Double Excitation Contribution : 2.9029 %
|
||
|
||
||T1||/||T2|| : 5.7834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.274835 |
|
||
| 5 6 | 2 1 | 82 | | 0.925094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.038967 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.046768 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.044774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.197076
|
||
|
||
Printed all double excitations greater than 0.034076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1294 %
|
||
|
||
Double Excitation Contribution : 4.8706 %
|
||
|
||
||T1||/||T2|| : 4.4194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.956892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.052648 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.054379 |
|
||
| 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | 0.047233 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.077827 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.055335 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.045254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.195069
|
||
|
||
Printed all double excitations greater than 0.044139
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4786763937 13.0254472621
|
||
2 0.7118445295 19.3702749898
|
||
3 0.9616282225 26.1672350304
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.610954007485503
|
||
@@ 2 2 -198.377785871724058
|
||
@@ 2 3 -198.128002178685847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9557 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3370 % / 0.7073 %
|
||
|
||
||T1||/||T2|| : 9.7343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.896484 |
|
||
| 5 6 | 2 1 | 82 | | 0.394005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.023603 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.023657 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | -0.020932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.198953
|
||
|
||
|
||
Printed all double excitations greater than 0.020438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9505 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3299 % / 0.7195 %
|
||
|
||
||T1||/||T2|| : 9.7102
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.391176 |
|
||
| 5 6 | 2 1 | 82 | | 0.891065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.022167 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.021379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.198948
|
||
|
||
|
||
Printed all double excitations greater than 0.020489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4079 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5194 % / 1.0726 %
|
||
|
||
||T1||/||T2|| : 7.8620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.938892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | -0.025721 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.034815 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.037400 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.025405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9410
|
||
|
||
|
||
Printed all single excitations greater than 0.198402
|
||
|
||
|
||
Printed all double excitations greater than 0.025235
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5169929660 14.0680942323
|
||
2 0.7510515949 20.4371535113
|
||
3 0.9848038475 26.7978758655
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.572637435195645
|
||
@@ 3 2 -198.338578806279997
|
||
@@ 3 3 -198.104826553727236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7245 %
|
||
|
||
Double Excitation Contribution : 3.2755 %
|
||
|
||
||T1||/||T2|| : 5.4341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.933149 |
|
||
| 5 7 | 2 1 | 90 | | 0.280494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.036452 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.036890 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.045400 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.052820 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.048839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.196697
|
||
|
||
Printed all double excitations greater than 0.036197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0971 %
|
||
|
||
Double Excitation Contribution : 2.9029 %
|
||
|
||
||T1||/||T2|| : 5.7834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.274835 |
|
||
| 5 7 | 2 1 | 90 | | 0.925094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.038967 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.046768 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.044774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.197076
|
||
|
||
Printed all double excitations greater than 0.034076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1294 %
|
||
|
||
Double Excitation Contribution : 4.8706 %
|
||
|
||
||T1||/||T2|| : 4.4194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.956892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.052648 |
|
||
| 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | 0.047233 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.054379 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.045254 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.077827 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.055335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.195069
|
||
|
||
Printed all double excitations greater than 0.044139
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4786763937 13.0254472621
|
||
2 0.7118445295 19.3702749898
|
||
3 0.9616282225 26.1672350304
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.610954007485503
|
||
@@ 3 2 -198.377785871724058
|
||
@@ 3 3 -198.128002178685875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9557 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3370 % / 0.7073 %
|
||
|
||
||T1||/||T2|| : 9.7343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.896484 |
|
||
| 5 7 | 2 1 | 90 | | 0.394005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.023603 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.023657 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | -0.020932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.198953
|
||
|
||
|
||
Printed all double excitations greater than 0.020438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9505 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3299 % / 0.7195 %
|
||
|
||
||T1||/||T2|| : 9.7102
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.391176 |
|
||
| 5 7 | 2 1 | 90 | | 0.891065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.022167 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.021379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.198948
|
||
|
||
|
||
Printed all double excitations greater than 0.020489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4079 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5194 % / 1.0726 %
|
||
|
||
||T1||/||T2|| : 7.8620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.938892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | -0.025721 |
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.034815 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.037400 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.025405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9410
|
||
|
||
|
||
Printed all single excitations greater than 0.198402
|
||
|
||
|
||
Printed all double excitations greater than 0.025235
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8178662640 22.2552731412
|
||
2 0.8180285499 22.2596891670
|
||
3 1.0655888722 28.9961482111
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.271764137248340
|
||
@@ 4 2 -198.271601851281218
|
||
@@ 4 3 -198.024041529025254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6687 %
|
||
|
||
Double Excitation Contribution : 3.3313 %
|
||
|
||
||T1||/||T2|| : 5.3868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.689890 |
|
||
| 7 6 | 1 1 | 55 | | 0.690119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.040293 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.040292 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.040278 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.040278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.196640
|
||
|
||
Printed all double excitations greater than 0.036504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4806 %
|
||
|
||
Double Excitation Contribution : 3.5194 %
|
||
|
||
||T1||/||T2|| : 5.2358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.689960 |
|
||
| 7 6 | 1 1 | 55 | | 0.690131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.045888 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.042615 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.045878 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.042605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.196449
|
||
|
||
Printed all double excitations greater than 0.037520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1186 %
|
||
|
||
Double Excitation Contribution : 4.8814 %
|
||
|
||
||T1||/||T2|| : 4.4143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.685903 |
|
||
| 3 2 | 1 1 | 17 | | 0.685948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.056765 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.056761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.195058
|
||
|
||
Printed all double excitations greater than 0.044188
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8037214923 21.8703743246
|
||
2 0.8183622061 22.2687684122
|
||
3 1.0579635643 28.7886530292
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.285908908923801
|
||
@@ 4 2 -198.271268195149275
|
||
@@ 4 3 -198.031666836882323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8735 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3514 % / 0.7751 %
|
||
|
||
||T1||/||T2|| : 9.3688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.694210 |
|
||
| 7 6 | 1 1 | 55 | | 0.694207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.004972 |
|
||
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.004262 |
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004870 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.006897 |
|
||
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004792 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.004972 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.006897 |
|
||
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004792 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004870 |
|
||
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | 0.004474 |
|
||
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.004954 |
|
||
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.004262 |
|
||
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.004954 |
|
||
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | -0.004474 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.007408 |
|
||
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | 0.005844 |
|
||
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | 0.005844 |
|
||
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.006242 |
|
||
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.006242 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.007408 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.013224 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.014034 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.008090 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007026 |
|
||
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.004319 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006116 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.009868 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004878 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006472 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008897 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.011684 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007110 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.008557 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.018921 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | -0.008748 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.006364 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007308 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.017282 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | 0.009502 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | -0.008061 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.004458 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.015114 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.009013 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007648 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.006364 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.007308 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.018922 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.008748 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.013225 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.014034 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.008090 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007026 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | -0.004458 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.015115 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.009013 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007648 |
|
||
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.004319 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006116 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.009868 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | -0.004878 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006472 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.009502 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.008897 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.011684 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007110 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.008557 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.017283 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.008061 |
|
||
| 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | -0.006385 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.017555 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.017815 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005964 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006848 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.008640 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.007545 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006764 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.005640 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (+) 41130 | -0.005438 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.008024 |
|
||
| 7 5 2 1 | 7 28 1 1 | 23 28 | (-) 41131 | 0.005101 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007618 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.010489 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008809 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007911 |
|
||
| 7 5 2 1 | 14 27 1 2 | 30 55 | (-) 43406 | -0.004323 |
|
||
| 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | -0.006385 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.017555 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.017815 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005964 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006847 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.010488 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008809 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007911 |
|
||
| 4 5 5 1 | 8 1 1 2 | 54 29 | (-) 41246 | -0.004323 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.007994 |
|
||
| 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | -0.004707 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.008640 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.007545 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006764 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.005640 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (+) 43275 | -0.005438 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.008024 |
|
||
| 3 5 6 1 | 14 25 1 2 | 68 53 | (-) 43276 | 0.005101 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.007618 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.007994 |
|
||
| 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | -0.004707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198870
|
||
|
||
|
||
Printed all double excitations greater than 0.004245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7734 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3727 % / 0.8539 %
|
||
|
||
||T1||/||T2|| : 8.9735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.697615 |
|
||
| 7 6 | 1 1 | 55 | | 0.697615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | -0.005026 |
|
||
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.005131 |
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | -0.004865 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | -0.007045 |
|
||
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004865 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005026 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.007045 |
|
||
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004865 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004865 |
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 7606 | -0.004595 |
|
||
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | 0.004541 |
|
||
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | 0.005131 |
|
||
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | 0.004541 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.004651 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.004651 |
|
||
| 8 5 6 6 | 3 10 1 1 | 83 90 | (-) 10407 | -0.004692 |
|
||
| 8 5 6 6 | 2 11 1 1 | 82 91 | (-) 10522 | -0.004692 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.007655 |
|
||
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | 0.006963 |
|
||
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | -0.006963 |
|
||
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.006801 |
|
||
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | -0.006801 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | 0.007655 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.013698 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.014387 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.008247 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007069 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006201 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.010008 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004940 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006555 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009042 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.011870 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007220 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.008687 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.022031 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | -0.008948 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.006443 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007393 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.018717 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | 0.010245 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | -0.007832 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.004477 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.015629 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.009248 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007757 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.006443 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.007393 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.022031 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.008948 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013698 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.014387 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | 0.008247 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | -0.007069 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.004477 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.015629 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | 0.009248 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | -0.007757 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | 0.006201 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | -0.010008 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | 0.004940 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.006555 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.010245 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | 0.009042 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | -0.011870 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | 0.007220 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | -0.008687 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.018717 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007832 |
|
||
| 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | -0.006523 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.017993 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.018246 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | -0.006063 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006961 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.009111 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | 0.007601 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | -0.006586 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.005746 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (+) 41130 | -0.005557 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.008183 |
|
||
| 7 5 2 1 | 7 28 1 1 | 23 28 | (-) 41131 | 0.005190 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007760 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.010936 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | 0.009033 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | -0.008068 |
|
||
| 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | 0.006523 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.017993 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.018246 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.006063 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006961 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.010936 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.009033 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008068 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.009787 |
|
||
| 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | 0.004831 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.009111 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.007601 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006586 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | -0.005746 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (+) 43275 | 0.005557 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.008183 |
|
||
| 3 5 6 1 | 14 25 1 2 | 68 53 | (-) 43276 | -0.005190 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | -0.007760 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.009787 |
|
||
| 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | -0.004831 |
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.004598 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | 0.004597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198770
|
||
|
||
|
||
Printed all double excitations greater than 0.004430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2743 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5564 % / 1.1694 %
|
||
|
||
||T1||/||T2|| : 7.5463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.693534 |
|
||
| 3 2 | 1 1 | 17 | | 0.693522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.027686 |
|
||
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.027686 |
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.028825 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.028825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198267
|
||
|
||
|
||
Printed all double excitations greater than 0.026273
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6476438350 17.6232852247
|
||
2 0.6703997370 18.2425048184
|
||
3 0.9337084217 25.4074986016
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.441986566241894
|
||
@@ 5 2 -198.419230664193549
|
||
@@ 5 3 -198.155921979565392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6104 %
|
||
|
||
Double Excitation Contribution : 3.3896 %
|
||
|
||
||T1||/||T2|| : 5.3388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.693023 |
|
||
| 3 7 | 1 1 | 129 | | 0.693023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.054953 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.041805 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.054953 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.041805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.196581
|
||
|
||
Printed all double excitations greater than 0.036822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2048 %
|
||
|
||
Double Excitation Contribution : 3.7952 %
|
||
|
||
||T1||/||T2|| : 5.0348
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.686708 |
|
||
| 3 7 | 1 1 | 129 | | 0.686708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.055678 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.045326 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.041783 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.045326 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.055678 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.041783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.196168
|
||
|
||
Printed all double excitations greater than 0.038963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5322 %
|
||
|
||
Double Excitation Contribution : 3.4678 %
|
||
|
||
||T1||/||T2|| : 5.2760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.953275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | -0.039633 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.066709 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.046317 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.046317 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.051037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.196502
|
||
|
||
Printed all double excitations greater than 0.037244
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6170949344 16.7920073529
|
||
2 0.6368510429 17.3295984124
|
||
3 0.8826166774 24.0172215199
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.472535466857977
|
||
@@ 5 2 -198.452779358335135
|
||
@@ 5 3 -198.207013723779937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9529 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3965 % / 0.6505 %
|
||
|
||
||T1||/||T2|| : 9.7214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.695730 |
|
||
| 3 7 | 1 1 | 129 | | 0.695730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.005618 |
|
||
| 5 1 1 1 | 26 2 2 1 | 54 2 | (-) 197 | -0.008090 |
|
||
| 5 1 1 1 | 25 3 2 1 | 53 3 | (-) 339 | -0.005057 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.017685 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.017685 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.006892 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.006892 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.005618 |
|
||
| 6 1 2 1 | 13 2 1 1 | 69 2 | (-) 212 | -0.008090 |
|
||
| 6 1 2 1 | 12 3 1 1 | 68 3 | (-) 354 | -0.005057 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.004606 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004708 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.004606 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004708 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 8022 | 0.006379 |
|
||
| 3 2 7 2 | 14 2 1 1 | 142 56 | (-) 8007 | 0.007852 |
|
||
| 3 2 7 2 | 13 3 1 1 | 141 57 | (-) 8149 | 0.004740 |
|
||
| 2 3 6 3 | 14 2 1 1 | 127 71 | (+) 10137 | 0.007057 |
|
||
| 2 3 6 3 | 14 2 1 1 | 127 71 | (-) 10137 | 0.006379 |
|
||
| 3 3 7 3 | 14 2 1 1 | 142 71 | (-) 10152 | 0.007852 |
|
||
| 3 3 7 3 | 13 3 1 1 | 141 72 | (-) 10294 | 0.004740 |
|
||
| 1 5 5 5 | 26 2 1 1 | 112 86 | (-) 12267 | -0.006732 |
|
||
| 1 5 5 5 | 22 6 1 1 | 108 90 | (-) 12835 | -0.004175 |
|
||
| 2 5 6 5 | 14 2 1 1 | 127 86 | (-) 12282 | -0.006732 |
|
||
| 2 5 6 5 | 10 6 1 1 | 123 90 | (-) 12850 | -0.004175 |
|
||
| 5 6 1 6 | 1 2 1 1 | 1 114 | (-) 16160 | -0.009591 |
|
||
| 5 6 1 6 | 2 2 1 1 | 2 114 | (-) 16161 | 0.004418 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.014196 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.016872 |
|
||
| 5 6 1 6 | 16 2 1 1 | 16 114 | (+) 16175 | 0.005330 |
|
||
| 5 6 1 6 | 16 2 1 1 | 16 114 | (-) 16175 | -0.008248 |
|
||
| 6 6 2 6 | 2 1 1 1 | 58 113 | (+) 16074 | -0.008301 |
|
||
| 6 6 2 6 | 2 1 1 1 | 58 113 | (-) 16074 | 0.010778 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.006497 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.006813 |
|
||
| 6 6 2 6 | 6 1 1 1 | 62 113 | (+) 16078 | -0.005464 |
|
||
| 6 6 2 6 | 6 1 1 1 | 62 113 | (-) 16078 | 0.006534 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | (-) 16101 | 0.005597 |
|
||
| 7 6 3 6 | 13 2 1 1 | 84 114 | (+) 16243 | 0.007623 |
|
||
| 7 6 3 6 | 13 2 1 1 | 84 114 | (-) 16243 | 0.008652 |
|
||
| 7 6 3 6 | 12 3 1 1 | 83 115 | (-) 16385 | -0.009782 |
|
||
| 7 6 3 6 | 10 5 1 1 | 81 117 | (-) 16669 | 0.004248 |
|
||
| 1 6 5 6 | 1 1 1 1 | 87 113 | (-) 16103 | 0.007963 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.004351 |
|
||
| 1 6 5 6 | 16 1 1 1 | 102 113 | (-) 16118 | 0.006690 |
|
||
| 1 6 5 6 | 13 2 1 1 | 99 114 | (-) 16258 | 0.007650 |
|
||
| 1 6 5 6 | 12 3 1 1 | 98 115 | (-) 16400 | -0.008440 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.008025 |
|
||
| 2 6 6 6 | 4 1 1 1 | 117 113 | (-) 16133 | 0.005903 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.019759 |
|
||
| 5 7 1 7 | 15 1 2 1 | 43 128 | (+) 18204 | -0.008301 |
|
||
| 5 7 1 7 | 15 1 2 1 | 43 128 | (-) 18204 | 0.010778 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.006497 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.006813 |
|
||
| 5 7 1 7 | 19 1 2 1 | 47 128 | (+) 18208 | -0.005464 |
|
||
| 5 7 1 7 | 19 1 2 1 | 47 128 | (-) 18208 | 0.006534 |
|
||
| 5 7 1 7 | 1 2 1 1 | 1 129 | (-) 18305 | -0.009591 |
|
||
| 5 7 1 7 | 2 2 1 1 | 2 129 | (-) 18306 | 0.004418 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (+) 18231 | -0.019361 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.004351 |
|
||
| 6 7 2 7 | 13 2 1 1 | 69 129 | (+) 18373 | 0.007318 |
|
||
| 6 7 2 7 | 13 2 1 1 | 69 129 | (-) 18373 | 0.007650 |
|
||
| 6 7 2 7 | 12 3 1 1 | 68 130 | (+) 18515 | -0.004156 |
|
||
| 6 7 2 7 | 12 3 1 1 | 68 130 | (-) 18515 | -0.008440 |
|
||
| 7 7 3 7 | 1 1 1 1 | 72 128 | (+) 18233 | -0.006699 |
|
||
| 7 7 3 7 | 1 1 1 1 | 72 128 | (-) 18233 | 0.006690 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | (-) 18246 | 0.005597 |
|
||
| 7 7 3 7 | 13 2 1 1 | 84 129 | (+) 18388 | 0.007623 |
|
||
| 7 7 3 7 | 13 2 1 1 | 84 129 | (-) 18388 | 0.008652 |
|
||
| 7 7 3 7 | 12 3 1 1 | 83 130 | (-) 18530 | -0.009782 |
|
||
| 7 7 3 7 | 10 5 1 1 | 81 132 | (-) 18814 | 0.004248 |
|
||
| 1 7 5 7 | 1 1 1 1 | 87 128 | (-) 18248 | 0.007963 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.008025 |
|
||
| 1 7 5 7 | 16 1 1 1 | 102 128 | (-) 18263 | 0.005903 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.016872 |
|
||
| 3 7 7 7 | 1 1 1 1 | 129 128 | (-) 18290 | -0.008248 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.019759 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 32 | (+) 23903 | 0.005499 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.017861 |
|
||
| 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | -0.005929 |
|
||
| 6 6 1 5 | 2 2 2 1 | 17 67 | (-) 27979 | -0.004743 |
|
||
| 5 6 2 5 | 1 2 1 1 | 31 67 | (+) 27993 | 0.007375 |
|
||
| 5 6 2 5 | 3 2 1 1 | 33 67 | (-) 27995 | 0.004493 |
|
||
| 5 6 2 5 | 28 2 1 1 | 58 67 | (-) 28020 | -0.004493 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005367 |
|
||
| 1 6 6 5 | 2 2 1 1 | 83 67 | (+) 28045 | 0.004523 |
|
||
| 1 6 6 5 | 3 2 1 1 | 84 67 | (-) 28046 | 0.004544 |
|
||
| 4 6 7 5 | 1 2 1 1 | 109 67 | (-) 28071 | -0.004544 |
|
||
| 7 1 1 3 | 1 2 1 1 | 1 40 | (+) 38287 | 0.005499 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.017861 |
|
||
| 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | -0.005929 |
|
||
| 7 7 1 5 | 2 2 2 1 | 17 67 | (-) 41435 | -0.004743 |
|
||
| 8 7 2 5 | 1 2 1 1 | 31 67 | (-) 41449 | -0.004493 |
|
||
| 5 7 3 5 | 1 2 1 1 | 39 67 | (+) 41457 | 0.007375 |
|
||
| 5 7 3 5 | 3 2 1 1 | 41 67 | (-) 41459 | -0.004493 |
|
||
| 3 7 5 5 | 15 2 1 1 | 81 67 | (-) 41499 | -0.004544 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005367 |
|
||
| 1 7 7 5 | 2 2 1 1 | 91 67 | (+) 41509 | 0.004523 |
|
||
| 1 7 7 5 | 3 2 1 1 | 92 67 | (-) 41510 | -0.004544 |
|
||
| 7 2 2 3 | 1 1 1 1 | 17 32 | (+) 49839 | -0.007057 |
|
||
| 6 7 3 6 | 1 1 1 1 | 32 55 | (+) 51786 | 0.019361 |
|
||
| 6 7 3 6 | 2 1 1 1 | 33 55 | (+) 51787 | -0.007318 |
|
||
| 6 7 3 6 | 3 1 1 1 | 34 55 | (+) 51788 | 0.004156 |
|
||
| 6 7 3 6 | 1 3 1 1 | 32 57 | (+) 51954 | 0.006699 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.014196 |
|
||
| 2 7 7 6 | 2 1 1 1 | 71 55 | (+) 51825 | -0.005330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198950
|
||
|
||
|
||
Printed all double excitations greater than 0.004093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3695 % / 0.7820 %
|
||
|
||
||T1||/||T2|| : 9.2648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.699766 |
|
||
| 3 7 | 1 1 | 129 | | -0.699766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.022339 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.022339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198845
|
||
|
||
|
||
Printed all double excitations greater than 0.021462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0322 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3401 % / 0.6277 %
|
||
|
||
||T1||/||T2|| : 10.1155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.888751 |
|
||
| 5 1 | 2 2 | 30 | | 0.411879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.022359 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.020446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.199030
|
||
|
||
|
||
Printed all double excitations greater than 0.019676
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5605985255 15.2546618661
|
||
2 0.7312294145 19.8977645443
|
||
3 0.9337340391 25.4081956888
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.529031875673354
|
||
@@ 6 2 -198.358400986689446
|
||
@@ 6 3 -198.155896362083695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5124 %
|
||
|
||
Double Excitation Contribution : 3.4876 %
|
||
|
||
||T1||/||T2|| : 5.2605
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.967168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.050496 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.039629 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.058686 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.048021 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.044071 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.038636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.196481
|
||
|
||
Printed all double excitations greater than 0.037350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3201 %
|
||
|
||
Double Excitation Contribution : 3.6799 %
|
||
|
||
||T1||/||T2|| : 5.1161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.961448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.049829 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.062599 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.053247 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.044832 |
|
||
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.039637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.196286
|
||
|
||
Printed all double excitations greater than 0.038366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4494 %
|
||
|
||
Double Excitation Contribution : 4.5506 %
|
||
|
||
||T1||/||T2|| : 4.5799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.912050 |
|
||
| 5 2 | 2 1 | 32 | | 0.305550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.075983 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.052308 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.043266 |
|
||
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | 0.049921 |
|
||
| 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | 0.043158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.195396
|
||
|
||
Printed all double excitations greater than 0.042664
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5473501009 14.8941538920
|
||
2 0.7283549169 19.8195454845
|
||
3 0.8996365950 24.4803570364
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.542280300350370
|
||
@@ 6 2 -198.361275484333987
|
||
@@ 6 3 -198.189993806197606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8332 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3843 % / 0.7826 %
|
||
|
||
||T1||/||T2|| : 9.2033
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.980078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.025168 |
|
||
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.024790 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.026302 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.024071 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.021748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.198830
|
||
|
||
|
||
Printed all double excitations greater than 0.021604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7308 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4066 % / 0.8626 %
|
||
|
||
||T1||/||T2|| : 8.8199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.975744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.025149 |
|
||
| 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.024577 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.029854 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.024083 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.026873 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.022634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198727
|
||
|
||
|
||
Printed all double excitations greater than 0.022532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4690 % / 0.9950 %
|
||
|
||
||T1||/||T2|| : 8.2043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.873656 |
|
||
| 5 2 | 2 1 | 32 | | 0.420588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | -0.031946 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.036149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.198531
|
||
|
||
|
||
Printed all double excitations greater than 0.024198
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 91
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5605985255 15.2546618661
|
||
2 0.7312294145 19.8977645443
|
||
3 0.9337340391 25.4081956888
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.529031875673383
|
||
@@ 7 2 -198.358400986689446
|
||
@@ 7 3 -198.155896362083723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5124 %
|
||
|
||
Double Excitation Contribution : 3.4876 %
|
||
|
||
||T1||/||T2|| : 5.2605
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.967168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.050496 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.039629 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.058686 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.038636 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.044071 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.048021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.196481
|
||
|
||
Printed all double excitations greater than 0.037350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3201 %
|
||
|
||
Double Excitation Contribution : 3.6799 %
|
||
|
||
||T1||/||T2|| : 5.1161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.961448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.049829 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.053247 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.062599 |
|
||
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.039637 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.044832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.196286
|
||
|
||
Printed all double excitations greater than 0.038366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4494 %
|
||
|
||
Double Excitation Contribution : 4.5506 %
|
||
|
||
||T1||/||T2|| : 4.5799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.912050 |
|
||
| 5 3 | 2 1 | 40 | | 0.305550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.075983 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.043266 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.052308 |
|
||
| 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | 0.043158 |
|
||
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | 0.049921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.195396
|
||
|
||
Printed all double excitations greater than 0.042664
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 91
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5473501009 14.8941538920
|
||
2 0.7283549169 19.8195454845
|
||
3 0.8996365950 24.4803570364
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.542280300350370
|
||
@@ 7 2 -198.361275484333987
|
||
@@ 7 3 -198.189993806197634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8332 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3843 % / 0.7826 %
|
||
|
||
||T1||/||T2|| : 9.2033
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.980078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.025168 |
|
||
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.024790 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.026302 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.021748 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.024071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.198830
|
||
|
||
|
||
Printed all double excitations greater than 0.021604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7308 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4066 % / 0.8626 %
|
||
|
||
||T1||/||T2|| : 8.8199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.975744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.025149 |
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.024083 |
|
||
| 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.024577 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.026873 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.029854 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.022634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198727
|
||
|
||
|
||
Printed all double excitations greater than 0.022532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4690 % / 0.9950 %
|
||
|
||
||T1||/||T2|| : 8.2043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.873656 |
|
||
| 5 3 | 2 1 | 40 | | 0.420588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | -0.031946 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.036149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.198531
|
||
|
||
|
||
Printed all double excitations greater than 0.024198
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6476433292 17.6232714626
|
||
2 0.6509128763 17.7122403629
|
||
3 1.2368278485 33.6557977885
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.441987071990809
|
||
@@ 8 2 -198.438717524965341
|
||
@@ 8 3 -197.852802552667441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6104 %
|
||
|
||
Double Excitation Contribution : 3.3896 %
|
||
|
||
||T1||/||T2|| : 5.3388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.693003 |
|
||
| 3 6 | 1 1 | 55 | | 0.693043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.040224 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.040225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.196581
|
||
|
||
Printed all double excitations greater than 0.036822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7126 %
|
||
|
||
Double Excitation Contribution : 3.2874 %
|
||
|
||
||T1||/||T2|| : 5.4240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.693272 |
|
||
| 3 6 | 1 1 | 55 | | -0.693190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.036710 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.036713 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.040051 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.040055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196685
|
||
|
||
Printed all double excitations greater than 0.036262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0191 %
|
||
|
||
Double Excitation Contribution : 4.9809 %
|
||
|
||
||T1||/||T2|| : 4.3677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 32 | | 0.687392 |
|
||
| 7 2 | 1 1 | 17 | | 0.687230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | 0.056517 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | 0.056530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.194956
|
||
|
||
Printed all double excitations greater than 0.044636
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6368511205 17.3296005234
|
||
2 0.6517921258 17.7361659602
|
||
3 1.2297905932 33.4643043288
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.452779280756261
|
||
@@ 8 2 -198.437838275414236
|
||
@@ 8 3 -197.859839808036128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3695 % / 0.7820 %
|
||
|
||
||T1||/||T2|| : 9.2649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.699763 |
|
||
| 3 6 | 1 1 | 55 | | 0.699768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.005759 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.005759 |
|
||
| 5 4 1 1 | 14 2 2 1 | 42 2 | (-) 185 | -0.005205 |
|
||
| 6 4 2 1 | 1 2 1 1 | 57 2 | (-) 200 | -0.005205 |
|
||
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.008222 |
|
||
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.008222 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.018321 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.018321 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.006961 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.005173 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.004849 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005172 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.004849 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.006961 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.008875 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | 0.007247 |
|
||
| 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | 0.004777 |
|
||
| 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | 0.004777 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | 0.005906 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.007247 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | 0.008875 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.007743 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007743 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008977 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007528 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007754 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.009256 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | -0.007369 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008021 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.005765 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006872 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.016294 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | -0.008170 |
|
||
| 2 7 6 6 | 8 15 1 1 | 121 69 | (-) 9845 | 0.004433 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.007369 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | -0.009256 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | -0.005765 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006872 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008021 |
|
||
| 1 6 5 7 | 23 9 1 1 | 109 78 | (-) 11120 | 0.004433 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.007528 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007754 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008170 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008976 |
|
||
| 6 4 1 2 | 1 2 1 1 | 1 32 | (+) 15609 | 0.005608 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.018073 |
|
||
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.006067 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.004986 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004865 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.007045 |
|
||
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004825 |
|
||
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.004872 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.005179 |
|
||
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | 0.004589 |
|
||
| 1 7 6 5 | 11 2 1 1 | 92 67 | (-) 19760 | -0.004327 |
|
||
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.004517 |
|
||
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.004609 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | -0.006790 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | 0.004555 |
|
||
| 7 1 1 2 | 1 10 1 1 | 1 40 | (+) 29993 | 0.005608 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.018073 |
|
||
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.006067 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.004986 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.007046 |
|
||
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.004825 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.004865 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | 0.005179 |
|
||
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | 0.004589 |
|
||
| 4 6 6 5 | 3 2 1 1 | 84 67 | (-) 33208 | 0.004327 |
|
||
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.004872 |
|
||
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.004609 |
|
||
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | 0.004517 |
|
||
| 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | -0.004555 |
|
||
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | -0.005906 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.013779 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007525 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.004580 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.008573 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.006190 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.009170 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.007921 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.011623 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.006745 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.006823 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.019380 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008174 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | -0.005595 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.006592 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.016295 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.017598 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.008170 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.007454 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.014273 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.008170 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.007827 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.005595 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.006592 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.019380 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | -0.008174 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | 0.013779 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007525 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | 0.014273 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007827 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.004580 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.008573 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006190 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.009170 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007921 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011623 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006745 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.006823 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.017598 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | -0.007453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.198845
|
||
|
||
|
||
Printed all double excitations greater than 0.004292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7739 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3908 % / 0.8352 %
|
||
|
||
||T1||/||T2|| : 8.9756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.700614 |
|
||
| 3 6 | 1 1 | 55 | | -0.700612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.005817 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.005817 |
|
||
| 5 4 1 1 | 14 2 2 1 | 42 2 | (-) 185 | 0.005253 |
|
||
| 6 4 2 1 | 1 2 1 1 | 57 2 | (-) 200 | -0.005253 |
|
||
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.008306 |
|
||
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.008306 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.018559 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.018559 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007024 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.005466 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005156 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005466 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.005156 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.007023 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.009045 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | 0.007362 |
|
||
| 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | -0.004824 |
|
||
| 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | 0.004824 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | -0.006092 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.007362 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | 0.009045 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007832 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007832 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.009094 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007957 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007998 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.011239 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | -0.008834 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008162 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.006655 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006641 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.017009 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | -0.008715 |
|
||
| 2 7 6 6 | 13 13 1 1 | 126 67 | (+) 9564 | 0.004642 |
|
||
| 2 7 6 6 | 8 15 1 1 | 121 69 | (-) 9845 | -0.004468 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.008834 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | -0.011239 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.006655 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.006641 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008163 |
|
||
| 1 6 5 7 | 23 9 1 1 | 109 78 | (-) 11120 | 0.004468 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.007957 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.007998 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008284 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009094 |
|
||
| 6 4 1 2 | 1 2 1 1 | 1 32 | (+) 15609 | -0.005666 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.018314 |
|
||
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.006122 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005033 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004883 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.007134 |
|
||
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004883 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.005232 |
|
||
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | 0.004635 |
|
||
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.004557 |
|
||
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.004557 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.006470 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.005153 |
|
||
| 7 1 1 2 | 1 10 1 1 | 1 40 | (+) 29993 | 0.005666 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.018314 |
|
||
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.006122 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005033 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.007134 |
|
||
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.004883 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.004883 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | -0.005232 |
|
||
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | -0.004635 |
|
||
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.004557 |
|
||
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | 0.004557 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.005154 |
|
||
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | -0.006092 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.013968 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007572 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.004619 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.008665 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006248 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.009289 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.008025 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.011765 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.006821 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.006903 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.019752 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008261 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | 0.005645 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006647 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.017008 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.018458 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.008715 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.007272 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.016372 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.008283 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.007956 |
|
||
| 2 5 7 5 | 1 9 1 1 | 70 93 | (+) 46722 | 0.004642 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.005645 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.006647 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.019753 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | -0.008261 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | 0.013967 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007572 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | 0.016372 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007956 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.004619 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.008665 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006248 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.009289 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008025 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011765 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006820 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.006903 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.018460 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | -0.007272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.198770
|
||
|
||
|
||
Printed all double excitations greater than 0.004429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5632 % / 1.2027 %
|
||
|
||
||T1||/||T2|| : 7.4583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 32 | | 0.697842 |
|
||
| 7 2 | 1 1 | 17 | | 0.697881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.027364 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.028557 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.027362 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.028555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.198226
|
||
|
||
|
||
Printed all double excitations greater than 0.026578
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.0896304012168230
|
||
Iter. 1: Coupled cluster CCSD energy : -199.0849939226850722
|
||
Iter. 2: Coupled cluster CCSD energy : -199.0900767927645916
|
||
Iter. 3: Coupled cluster CCSD energy : -199.0905410973277583
|
||
Iter. 4: Coupled cluster CCSD energy : -199.0905299873654712
|
||
Iter. 5: Coupled cluster CCSD energy : -199.0905494402295801
|
||
Iter. 6: Coupled cluster CCSD energy : -199.0905474719698702
|
||
Iter. 7: Coupled cluster CCSD energy : -199.0905469230706899
|
||
Iter. 8: Coupled cluster CCSD energy : -199.0905468458244911
|
||
Iter. 9: Coupled cluster CCSD energy : -199.0905467961866009
|
||
Iter. 10: Coupled cluster CCSD energy : -199.0905467940717699
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.090546794072
|
||
Final 2-norm of the CC vector function: 2.82220423D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.5537679839
|
||
|
||
Total RSTAR energy: -199.0896304012
|
||
|
||
Total CCSD energy: -199.0905467941
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
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 0.8236417223 22.4124313570
|
||
2 0.8893204525 24.1996405176
|
||
3 1.0079313203 27.4272064150
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.266905071766814
|
||
@@ 1 2 -198.201226341612625
|
||
@@ 1 3 -198.082615473732687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9363 %
|
||
|
||
Double Excitation Contribution : 3.0637 %
|
||
|
||
||T1||/||T2|| : 5.6249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.690016 |
|
||
| 7 7 | 1 1 | 128 | | -0.690016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.037266 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.037266 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.044192 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.044192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.196912
|
||
|
||
Printed all double excitations greater than 0.035007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4074 %
|
||
|
||
Double Excitation Contribution : 3.5926 %
|
||
|
||
||T1||/||T2|| : 5.1803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.670375 |
|
||
| 7 7 | 1 1 | 128 | | 0.670375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.042757 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.064306 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.042757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.196375
|
||
|
||
Printed all double excitations greater than 0.037908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6540 %
|
||
|
||
Double Excitation Contribution : 3.3460 %
|
||
|
||
||T1||/||T2|| : 5.3746
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.938519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.041636 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | 0.044111 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | 0.044111 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.056765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
Printed all single excitations greater than 0.196626
|
||
|
||
Printed all double excitations greater than 0.036584
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
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 0.7841534265 21.3379001671
|
||
2 0.8091790459 22.0188819114
|
||
3 0.9629181194 26.2023349097
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.306393367607882
|
||
@@ 1 2 -198.281367748217832
|
||
@@ 1 3 -198.127628674673247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1370 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3797 % / 0.4833 %
|
||
|
||
||T1||/||T2|| : 10.7180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.674719 |
|
||
| 7 7 | 1 1 | 128 | | 0.674719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.028173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
|
||
Printed all single excitations greater than 0.199135
|
||
|
||
|
||
Printed all double excitations greater than 0.018579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2653 % / 0.7415 %
|
||
|
||
||T1||/||T2|| : 9.9155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.692347 |
|
||
| 7 7 | 1 1 | 128 | | 0.692347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.034401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198991
|
||
|
||
|
||
Printed all double excitations greater than 0.020069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3114 % / 0.7700 %
|
||
|
||
||T1||/||T2|| : 9.5640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.956782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.023095 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.023095 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.032205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
|
||
Printed all single excitations greater than 0.198916
|
||
|
||
|
||
Printed all double excitations greater than 0.020798
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5235822744 14.2473984332
|
||
2 0.7532244923 20.4962810558
|
||
3 0.9918053684 26.9883969402
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.566964519710865
|
||
@@ 2 2 -198.337322301791289
|
||
@@ 2 3 -198.098741425703395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8244 %
|
||
|
||
Double Excitation Contribution : 3.1756 %
|
||
|
||
||T1||/||T2|| : 5.5218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.925877 |
|
||
| 5 6 | 2 1 | 82 | | 0.301292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.038764 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.040111 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.049005 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.047300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.196799
|
||
|
||
Printed all double excitations greater than 0.035640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8259 %
|
||
|
||
Double Excitation Contribution : 3.1741 %
|
||
|
||
||T1||/||T2|| : 5.5231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.299253 |
|
||
| 5 6 | 2 1 | 82 | | 0.915406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.037224 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.048285 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.050157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.196800
|
||
|
||
Printed all double excitations greater than 0.035632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0024 %
|
||
|
||
Double Excitation Contribution : 4.9976 %
|
||
|
||
||T1||/||T2|| : 4.3600
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.951422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.048294 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.052886 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.088111 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.053357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.194938
|
||
|
||
Printed all double excitations greater than 0.044710
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4824123920 13.1271089467
|
||
2 0.7135578312 19.4168962996
|
||
3 0.9662862104 26.2939853274
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.608134402060784
|
||
@@ 2 2 -198.376988962916442
|
||
@@ 2 3 -198.124260583695019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0270 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2605 % / 0.7125 %
|
||
|
||
||T1||/||T2|| : 10.0885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.884070 |
|
||
| 5 6 | 2 1 | 82 | | 0.418170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.022816 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.023393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.199025
|
||
|
||
|
||
Printed all double excitations greater than 0.019728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9347 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2701 % / 0.7952 %
|
||
|
||
||T1||/||T2|| : 9.6367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.419380 |
|
||
| 5 6 | 2 1 | 82 | | 0.876796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.021775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.198932
|
||
|
||
|
||
Printed all double excitations greater than 0.020643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4208 % / 1.1450 %
|
||
|
||
||T1||/||T2|| : 7.9288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.929028 |
|
||
| 1 2 | 2 1 | 32 | | -0.207570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | -0.025460 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.032549 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.043049 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.029487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
|
||
Printed all single excitations greater than 0.198428
|
||
|
||
|
||
Printed all double excitations greater than 0.025026
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.5235822744 14.2473984332
|
||
2 0.7532244923 20.4962810558
|
||
3 0.9918053684 26.9883969402
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.566964519710808
|
||
@@ 3 2 -198.337322301791232
|
||
@@ 3 3 -198.098741425703395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8244 %
|
||
|
||
Double Excitation Contribution : 3.1756 %
|
||
|
||
||T1||/||T2|| : 5.5218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.925877 |
|
||
| 5 7 | 2 1 | 90 | | 0.301292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.040111 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.038764 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.049005 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.047300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.196799
|
||
|
||
Printed all double excitations greater than 0.035640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8259 %
|
||
|
||
Double Excitation Contribution : 3.1741 %
|
||
|
||
||T1||/||T2|| : 5.5231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.299253 |
|
||
| 5 7 | 2 1 | 90 | | 0.915406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.037224 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.048285 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.050157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.196800
|
||
|
||
Printed all double excitations greater than 0.035632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0024 %
|
||
|
||
Double Excitation Contribution : 4.9976 %
|
||
|
||
||T1||/||T2|| : 4.3600
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.951422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.048294 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.052886 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.088111 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.053357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.194938
|
||
|
||
Printed all double excitations greater than 0.044710
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.4824123920 13.1271089467
|
||
2 0.7135578312 19.4168962996
|
||
3 0.9662862104 26.2939853273
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.608134402060784
|
||
@@ 3 2 -198.376988962916414
|
||
@@ 3 3 -198.124260583695019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0270 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2605 % / 0.7125 %
|
||
|
||
||T1||/||T2|| : 10.0885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.884070 |
|
||
| 5 7 | 2 1 | 90 | | 0.418170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.022816 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.023393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.199025
|
||
|
||
|
||
Printed all double excitations greater than 0.019728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9347 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2701 % / 0.7952 %
|
||
|
||
||T1||/||T2|| : 9.6367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.419380 |
|
||
| 5 7 | 2 1 | 90 | | 0.876796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.021775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.198932
|
||
|
||
|
||
Printed all double excitations greater than 0.020643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4208 % / 1.1450 %
|
||
|
||
||T1||/||T2|| : 7.9288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.929028 |
|
||
| 1 3 | 2 1 | 40 | | -0.207570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | -0.025460 |
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.032549 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.043049 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.029487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
|
||
Printed all single excitations greater than 0.198428
|
||
|
||
|
||
Printed all double excitations greater than 0.025026
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
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 0.8236415259 22.4124260122
|
||
2 0.8241201830 22.4254509342
|
||
3 1.0731140496 29.2009187041
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.266905268183876
|
||
@@ 4 2 -198.266426611095312
|
||
@@ 4 3 -198.017432744496688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4853 %
|
||
|
||
Double Excitation Contribution : 3.5147 %
|
||
|
||
||T1||/||T2|| : 5.2394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.688408 |
|
||
| 7 6 | 1 1 | 55 | | 0.688408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.046328 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.041849 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.046328 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.041849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.196454
|
||
|
||
Printed all double excitations greater than 0.037495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7898 %
|
||
|
||
Double Excitation Contribution : 3.2102 %
|
||
|
||
||T1||/||T2|| : 5.4910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.688676 |
|
||
| 7 6 | 1 1 | 55 | | 0.688676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.039615 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.039615 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.039615 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.039615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.196764
|
||
|
||
Printed all double excitations greater than 0.035834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9466 %
|
||
|
||
Double Excitation Contribution : 5.0534 %
|
||
|
||
||T1||/||T2|| : 4.3346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.683633 |
|
||
| 3 2 | 1 1 | 17 | | 0.683709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.063055 |
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.045975 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.063046 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.045970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.194881
|
||
|
||
Printed all double excitations greater than 0.044959
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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 0.8091807716 22.0189288709
|
||
2 0.8239333003 22.4203655979
|
||
3 1.0661584973 29.0116484977
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.281366022485599
|
||
@@ 4 2 -198.266613493768375
|
||
@@ 4 3 -198.024388296809434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9932 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2653 % / 0.7415 %
|
||
|
||
||T1||/||T2|| : 9.9159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.692347 |
|
||
| 7 6 | 1 1 | 55 | | 0.692347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005085 |
|
||
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.004031 |
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004790 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.004872 |
|
||
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004561 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005085 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004872 |
|
||
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004561 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004790 |
|
||
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | 0.005501 |
|
||
| 8 6 6 5 | 4 1 1 1 | 84 66 | (-) 7624 | 0.004052 |
|
||
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005148 |
|
||
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.004031 |
|
||
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005148 |
|
||
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | -0.005501 |
|
||
| 7 5 5 6 | 1 12 1 1 | 66 92 | (-) 10622 | 0.004052 |
|
||
| 8 5 6 6 | 1 12 1 1 | 81 92 | (+) 10637 | 0.004107 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006201 |
|
||
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004544 |
|
||
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004544 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006201 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.010842 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.013142 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006668 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.006676 |
|
||
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.004677 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005664 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.010816 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004268 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.007189 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008126 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.012008 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.005823 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.007510 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.018663 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | -0.009116 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005409 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007052 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.015739 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | 0.007489 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | -0.007686 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.005412 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.014836 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008231 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007868 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005409 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.007052 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.018663 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.009116 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.010842 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.013142 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.006668 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.006676 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | -0.005412 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.014835 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008231 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007868 |
|
||
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.004677 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005664 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.010816 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | -0.004268 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.007189 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.007489 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.008126 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.012008 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.005823 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.007510 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.015739 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.007686 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.004239 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.015556 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.017193 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005294 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006840 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.006533 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006331 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.005955 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.004807 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (+) 41130 | -0.004152 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.007439 |
|
||
| 7 5 2 1 | 7 28 1 1 | 23 28 | (-) 41131 | 0.004694 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006178 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.009154 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.007804 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007947 |
|
||
| 7 5 2 1 | 14 27 1 2 | 30 55 | (-) 43406 | -0.004263 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.004239 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.015556 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.017193 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005294 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006840 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.009154 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.007804 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007947 |
|
||
| 4 5 5 1 | 8 1 1 2 | 54 29 | (-) 41246 | -0.004263 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.005943 |
|
||
| 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | -0.004434 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.006533 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006331 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005955 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.004807 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (+) 43275 | -0.004152 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.007439 |
|
||
| 3 5 6 1 | 14 25 1 2 | 68 53 | (-) 43276 | 0.004694 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006178 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.005943 |
|
||
| 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | -0.004434 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.004176 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.004176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198991
|
||
|
||
|
||
Printed all double excitations greater than 0.004014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8797 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2777 % / 0.8427 %
|
||
|
||
||T1||/||T2|| : 9.3947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.696159 |
|
||
| 7 6 | 1 1 | 55 | | 0.696159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.022109 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.022109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3808 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4449 % / 1.1743 %
|
||
|
||
||T1||/||T2|| : 7.7947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.691361 |
|
||
| 3 2 | 1 1 | 17 | | 0.691508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.026829 |
|
||
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.026823 |
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.032773 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.032764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198374
|
||
|
||
|
||
Printed all double excitations greater than 0.025450
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6535191450 17.7831605419
|
||
2 0.6808743710 18.5275341077
|
||
3 0.9397903706 25.5729968524
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.437027649119443
|
||
@@ 5 2 -198.409672423081901
|
||
@@ 5 3 -198.150756423428447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6805 %
|
||
|
||
Double Excitation Contribution : 3.3195 %
|
||
|
||
||T1||/||T2|| : 5.3968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.692871 |
|
||
| 3 7 | 1 1 | 129 | | 0.692871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.052057 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.045153 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.052057 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.045153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.196653
|
||
|
||
Printed all double excitations greater than 0.036439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4515 %
|
||
|
||
Double Excitation Contribution : 3.5485 %
|
||
|
||
||T1||/||T2|| : 5.2136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.687251 |
|
||
| 3 7 | 1 1 | 129 | | 0.687251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.051203 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.043228 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.051203 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.043228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.196419
|
||
|
||
Printed all double excitations greater than 0.037675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5140 %
|
||
|
||
Double Excitation Contribution : 3.4860 %
|
||
|
||
||T1||/||T2|| : 5.2618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.948525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.069673 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.038185 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.038185 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.054953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.196483
|
||
|
||
Printed all double excitations greater than 0.037342
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6211034880 16.9010856455
|
||
2 0.6422868299 17.4775137017
|
||
3 0.8829046809 24.0250584929
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.469443306092728
|
||
@@ 5 2 -198.448259964162048
|
||
@@ 5 3 -198.207642113165377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0530 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3201 % / 0.6270 %
|
||
|
||
||T1||/||T2|| : 10.2271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.695200 |
|
||
| 3 7 | 1 1 | 129 | | 0.695200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.004851 |
|
||
| 5 1 1 1 | 26 2 2 1 | 54 2 | (-) 197 | -0.007829 |
|
||
| 5 1 1 1 | 25 3 2 1 | 53 3 | (-) 339 | -0.004640 |
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.004456 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.004456 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.017368 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.017368 |
|
||
| 5 1 1 1 | 25 4 1 2 | 25 31 | (-) 4315 | 0.004217 |
|
||
| 5 1 1 1 | 12 4 2 2 | 40 31 | (-) 4330 | 0.004217 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.006912 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.006912 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.004851 |
|
||
| 6 1 2 1 | 13 2 1 1 | 69 2 | (-) 212 | -0.007829 |
|
||
| 6 1 2 1 | 12 3 1 1 | 68 3 | (-) 354 | -0.004640 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004378 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004378 |
|
||
| 3 2 7 2 | 14 2 1 1 | 142 56 | (-) 8007 | 0.005259 |
|
||
| 3 2 7 2 | 13 3 1 1 | 141 57 | (-) 8149 | 0.004227 |
|
||
| 2 3 6 3 | 14 2 1 1 | 127 71 | (+) 10137 | 0.005356 |
|
||
| 3 3 7 3 | 14 2 1 1 | 142 71 | (-) 10152 | 0.005259 |
|
||
| 3 3 7 3 | 13 3 1 1 | 141 72 | (-) 10294 | 0.004227 |
|
||
| 1 5 5 5 | 26 2 1 1 | 112 86 | (-) 12267 | -0.004739 |
|
||
| 2 5 6 5 | 14 2 1 1 | 127 86 | (-) 12282 | -0.004739 |
|
||
| 5 6 1 6 | 3 1 2 1 | 31 113 | (-) 16047 | 0.004348 |
|
||
| 5 6 1 6 | 1 2 1 1 | 1 114 | (-) 16160 | -0.009633 |
|
||
| 5 6 1 6 | 2 2 1 1 | 2 114 | (-) 16161 | 0.004597 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.013777 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.014972 |
|
||
| 5 6 1 6 | 16 2 1 1 | 16 114 | (+) 16175 | 0.004900 |
|
||
| 5 6 1 6 | 16 2 1 1 | 16 114 | (-) 16175 | -0.007368 |
|
||
| 6 6 2 6 | 2 1 1 1 | 58 113 | (+) 16074 | -0.007777 |
|
||
| 6 6 2 6 | 2 1 1 1 | 58 113 | (-) 16074 | 0.011010 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.005442 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.005830 |
|
||
| 6 6 2 6 | 6 1 1 1 | 62 113 | (+) 16078 | -0.004598 |
|
||
| 6 6 2 6 | 6 1 1 1 | 62 113 | (-) 16078 | 0.006156 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | (-) 16101 | 0.007017 |
|
||
| 7 6 3 6 | 13 2 1 1 | 84 114 | (+) 16243 | 0.006827 |
|
||
| 7 6 3 6 | 13 2 1 1 | 84 114 | (-) 16243 | 0.007837 |
|
||
| 7 6 3 6 | 12 3 1 1 | 83 115 | (-) 16385 | -0.008894 |
|
||
| 7 6 3 6 | 10 5 1 1 | 81 117 | (-) 16669 | 0.004387 |
|
||
| 1 6 5 6 | 1 1 1 1 | 87 113 | (-) 16103 | 0.008023 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.005552 |
|
||
| 1 6 5 6 | 16 1 1 1 | 102 113 | (-) 16118 | 0.006069 |
|
||
| 1 6 5 6 | 13 2 1 1 | 99 114 | (-) 16258 | 0.006627 |
|
||
| 1 6 5 6 | 12 3 1 1 | 98 115 | (-) 16400 | -0.006930 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.008654 |
|
||
| 2 6 6 6 | 4 1 1 1 | 117 113 | (-) 16133 | 0.006377 |
|
||
| 2 6 6 6 | 7 1 1 1 | 120 113 | (-) 16136 | -0.004029 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.018979 |
|
||
| 5 7 1 7 | 16 1 1 1 | 16 128 | (-) 18177 | 0.004348 |
|
||
| 5 7 1 7 | 15 1 2 1 | 43 128 | (+) 18204 | -0.007777 |
|
||
| 5 7 1 7 | 15 1 2 1 | 43 128 | (-) 18204 | 0.011010 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.005442 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.005830 |
|
||
| 5 7 1 7 | 19 1 2 1 | 47 128 | (+) 18208 | -0.004598 |
|
||
| 5 7 1 7 | 19 1 2 1 | 47 128 | (-) 18208 | 0.006156 |
|
||
| 5 7 1 7 | 1 2 1 1 | 1 129 | (-) 18305 | -0.009633 |
|
||
| 5 7 1 7 | 2 2 1 1 | 2 129 | (-) 18306 | 0.004597 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (+) 18231 | -0.015758 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.005552 |
|
||
| 6 7 2 7 | 13 2 1 1 | 69 129 | (+) 18373 | 0.006254 |
|
||
| 6 7 2 7 | 13 2 1 1 | 69 129 | (-) 18373 | 0.006627 |
|
||
| 6 7 2 7 | 12 3 1 1 | 68 130 | (-) 18515 | -0.006930 |
|
||
| 7 7 3 7 | 1 1 1 1 | 72 128 | (+) 18233 | -0.006155 |
|
||
| 7 7 3 7 | 1 1 1 1 | 72 128 | (-) 18233 | 0.006069 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | (-) 18246 | 0.007017 |
|
||
| 7 7 3 7 | 13 2 1 1 | 84 129 | (+) 18388 | 0.006827 |
|
||
| 7 7 3 7 | 13 2 1 1 | 84 129 | (-) 18388 | 0.007837 |
|
||
| 7 7 3 7 | 12 3 1 1 | 83 130 | (-) 18530 | -0.008894 |
|
||
| 7 7 3 7 | 10 5 1 1 | 81 132 | (-) 18814 | 0.004387 |
|
||
| 1 7 5 7 | 1 1 1 1 | 87 128 | (-) 18248 | 0.008023 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.008654 |
|
||
| 1 7 5 7 | 16 1 1 1 | 102 128 | (-) 18263 | 0.006377 |
|
||
| 1 7 5 7 | 19 1 1 1 | 105 128 | (-) 18266 | -0.004029 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.014972 |
|
||
| 3 7 7 7 | 1 1 1 1 | 129 128 | (-) 18290 | -0.007368 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.018979 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 32 | (+) 23903 | 0.004570 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.016447 |
|
||
| 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | -0.005461 |
|
||
| 6 6 1 5 | 2 2 2 1 | 17 67 | (-) 27979 | -0.004804 |
|
||
| 5 6 2 5 | 1 2 1 1 | 31 67 | (+) 27993 | 0.006098 |
|
||
| 5 6 2 5 | 3 2 1 1 | 33 67 | (-) 27995 | 0.004231 |
|
||
| 5 6 2 5 | 28 2 1 1 | 58 67 | (-) 28020 | -0.004231 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005220 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (-) 28043 | 0.004191 |
|
||
| 1 6 6 5 | 1 2 1 1 | 82 67 | (-) 28044 | 0.004973 |
|
||
| 1 6 6 5 | 2 2 1 1 | 83 67 | (+) 28045 | 0.004204 |
|
||
| 1 6 6 5 | 3 2 1 1 | 84 67 | (-) 28046 | 0.004595 |
|
||
| 4 6 7 5 | 1 2 1 1 | 109 67 | (-) 28071 | -0.004595 |
|
||
| 5 5 2 6 | 1 2 1 1 | 31 82 | (-) 29733 | 0.004555 |
|
||
| 5 5 2 6 | 3 2 1 1 | 33 82 | (-) 29735 | -0.004328 |
|
||
| 5 5 2 6 | 28 2 1 1 | 58 82 | (-) 29760 | 0.004328 |
|
||
| 7 1 1 3 | 1 2 1 1 | 1 40 | (+) 38287 | 0.004570 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.016447 |
|
||
| 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | -0.005461 |
|
||
| 7 7 1 5 | 2 2 2 1 | 17 67 | (-) 41435 | -0.004804 |
|
||
| 8 7 2 5 | 1 2 1 1 | 31 67 | (-) 41449 | -0.004231 |
|
||
| 5 7 3 5 | 1 2 1 1 | 39 67 | (+) 41457 | 0.006098 |
|
||
| 5 7 3 5 | 3 2 1 1 | 41 67 | (-) 41459 | -0.004231 |
|
||
| 3 7 5 5 | 15 2 1 1 | 81 67 | (-) 41499 | -0.004595 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005220 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (-) 41507 | 0.004191 |
|
||
| 1 7 7 5 | 1 2 1 1 | 90 67 | (-) 41508 | 0.004973 |
|
||
| 1 7 7 5 | 2 2 1 1 | 91 67 | (+) 41509 | 0.004204 |
|
||
| 1 7 7 5 | 3 2 1 1 | 92 67 | (-) 41510 | -0.004595 |
|
||
| 8 5 2 7 | 1 2 1 1 | 31 90 | (-) 44117 | 0.004328 |
|
||
| 5 5 3 7 | 1 2 1 1 | 39 90 | (-) 44125 | 0.004555 |
|
||
| 5 5 3 7 | 3 2 1 1 | 41 90 | (-) 44127 | 0.004328 |
|
||
| 7 2 2 3 | 1 1 1 1 | 17 32 | (+) 49839 | -0.005356 |
|
||
| 6 7 3 6 | 1 1 1 1 | 32 55 | (+) 51786 | 0.015758 |
|
||
| 6 7 3 6 | 2 1 1 1 | 33 55 | (+) 51787 | -0.006254 |
|
||
| 6 7 3 6 | 1 3 1 1 | 32 57 | (+) 51954 | 0.006155 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.013777 |
|
||
| 2 7 7 6 | 2 1 1 1 | 71 55 | (+) 51825 | -0.004900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.199051
|
||
|
||
|
||
Printed all double excitations greater than 0.003893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9603 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2808 % / 0.7588 %
|
||
|
||
||T1||/||T2|| : 9.7563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.699643 |
|
||
| 3 7 | 1 1 | 129 | | -0.699643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.005094 |
|
||
| 5 1 1 1 | 26 2 2 1 | 54 2 | (-) 197 | -0.007925 |
|
||
| 5 1 1 1 | 25 3 2 1 | 53 3 | (-) 339 | -0.004899 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.017889 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.017889 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.006970 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.006970 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.005094 |
|
||
| 6 1 2 1 | 13 2 1 1 | 69 2 | (-) 212 | 0.007925 |
|
||
| 6 1 2 1 | 12 3 1 1 | 68 3 | (-) 354 | 0.004899 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.004725 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004520 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004725 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.004520 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 8022 | -0.006281 |
|
||
| 3 2 7 2 | 14 2 1 1 | 142 56 | (-) 8007 | 0.005585 |
|
||
| 3 2 7 2 | 13 3 1 1 | 141 57 | (-) 8149 | 0.004289 |
|
||
| 2 3 6 3 | 14 2 1 1 | 127 71 | (-) 10137 | 0.006281 |
|
||
| 3 3 7 3 | 14 2 1 1 | 142 71 | (-) 10152 | -0.005585 |
|
||
| 3 3 7 3 | 13 3 1 1 | 141 72 | (-) 10294 | -0.004289 |
|
||
| 1 5 5 5 | 26 2 1 1 | 112 86 | (-) 12267 | -0.006182 |
|
||
| 2 5 6 5 | 14 2 1 1 | 127 86 | (-) 12282 | 0.006182 |
|
||
| 5 6 1 6 | 3 1 2 1 | 31 113 | (-) 16047 | 0.005014 |
|
||
| 5 6 1 6 | 1 2 1 1 | 1 114 | (-) 16160 | -0.009737 |
|
||
| 5 6 1 6 | 2 2 1 1 | 2 114 | (-) 16161 | 0.004628 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.013295 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.017031 |
|
||
| 5 6 1 6 | 16 2 1 1 | 16 114 | (+) 16175 | 0.006663 |
|
||
| 5 6 1 6 | 16 2 1 1 | 16 114 | (-) 16175 | -0.005996 |
|
||
| 6 6 2 6 | 2 1 1 1 | 58 113 | (+) 16074 | -0.007026 |
|
||
| 6 6 2 6 | 2 1 1 1 | 58 113 | (-) 16074 | 0.011928 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.005502 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.005695 |
|
||
| 6 6 2 6 | 6 1 1 1 | 62 113 | (+) 16078 | -0.004547 |
|
||
| 6 6 2 6 | 6 1 1 1 | 62 113 | (-) 16078 | 0.006197 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | (-) 16101 | 0.007075 |
|
||
| 7 6 3 6 | 13 2 1 1 | 84 114 | (+) 16243 | 0.006983 |
|
||
| 7 6 3 6 | 13 2 1 1 | 84 114 | (-) 16243 | 0.007959 |
|
||
| 7 6 3 6 | 12 3 1 1 | 83 115 | (-) 16385 | -0.009065 |
|
||
| 7 6 3 6 | 10 5 1 1 | 81 117 | (-) 16669 | 0.004428 |
|
||
| 1 6 5 6 | 1 1 1 1 | 87 113 | (-) 16103 | 0.008092 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.019603 |
|
||
| 1 6 5 6 | 16 1 1 1 | 102 113 | (-) 16118 | 0.007242 |
|
||
| 1 6 5 6 | 13 2 1 1 | 99 114 | (-) 16258 | -0.006607 |
|
||
| 1 6 5 6 | 12 3 1 1 | 98 115 | (-) 16400 | 0.004921 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.009268 |
|
||
| 2 6 6 6 | 4 1 1 1 | 117 113 | (-) 16133 | 0.006789 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.019358 |
|
||
| 5 7 1 7 | 16 1 1 1 | 16 128 | (-) 18177 | -0.005014 |
|
||
| 5 7 1 7 | 15 1 2 1 | 43 128 | (+) 18204 | 0.007026 |
|
||
| 5 7 1 7 | 15 1 2 1 | 43 128 | (-) 18204 | -0.011928 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | 0.005502 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005695 |
|
||
| 5 7 1 7 | 19 1 2 1 | 47 128 | (+) 18208 | 0.004547 |
|
||
| 5 7 1 7 | 19 1 2 1 | 47 128 | (-) 18208 | -0.006197 |
|
||
| 5 7 1 7 | 1 2 1 1 | 1 129 | (-) 18305 | 0.009737 |
|
||
| 5 7 1 7 | 2 2 1 1 | 2 129 | (-) 18306 | -0.004628 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (+) 18231 | 0.004591 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.019603 |
|
||
| 6 7 2 7 | 13 2 1 1 | 69 129 | (+) 18373 | 0.006801 |
|
||
| 6 7 2 7 | 13 2 1 1 | 69 129 | (-) 18373 | 0.006607 |
|
||
| 6 7 2 7 | 12 3 1 1 | 68 130 | (+) 18515 | -0.006625 |
|
||
| 6 7 2 7 | 12 3 1 1 | 68 130 | (-) 18515 | -0.004921 |
|
||
| 7 7 3 7 | 1 1 1 1 | 72 128 | (+) 18233 | 0.005192 |
|
||
| 7 7 3 7 | 1 1 1 1 | 72 128 | (-) 18233 | -0.007242 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | (-) 18246 | -0.007075 |
|
||
| 7 7 3 7 | 13 2 1 1 | 84 129 | (+) 18388 | -0.006983 |
|
||
| 7 7 3 7 | 13 2 1 1 | 84 129 | (-) 18388 | -0.007959 |
|
||
| 7 7 3 7 | 12 3 1 1 | 83 130 | (-) 18530 | 0.009065 |
|
||
| 7 7 3 7 | 10 5 1 1 | 81 132 | (-) 18814 | -0.004428 |
|
||
| 1 7 5 7 | 1 1 1 1 | 87 128 | (-) 18248 | -0.008092 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.009268 |
|
||
| 1 7 5 7 | 16 1 1 1 | 102 128 | (-) 18263 | -0.006789 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.017031 |
|
||
| 3 7 7 7 | 1 1 1 1 | 129 128 | (-) 18290 | 0.005996 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.019358 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.004534 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 32 | (+) 23903 | 0.004510 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.016243 |
|
||
| 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | -0.005404 |
|
||
| 6 6 1 5 | 2 2 2 1 | 17 67 | (-) 27979 | -0.005099 |
|
||
| 5 6 2 5 | 1 2 1 1 | 31 67 | (+) 27993 | 0.005252 |
|
||
| 5 6 2 5 | 3 2 1 1 | 33 67 | (-) 27995 | 0.004718 |
|
||
| 5 6 2 5 | 28 2 1 1 | 58 67 | (-) 28020 | -0.004624 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.004743 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (-) 28043 | 0.004334 |
|
||
| 1 6 6 5 | 1 2 1 1 | 82 67 | (+) 28044 | -0.004138 |
|
||
| 1 6 6 5 | 1 2 1 1 | 82 67 | (-) 28044 | 0.005309 |
|
||
| 1 6 6 5 | 3 2 1 1 | 84 67 | (-) 28046 | 0.005030 |
|
||
| 4 6 7 5 | 1 2 1 1 | 109 67 | (-) 28071 | -0.004164 |
|
||
| 5 5 2 6 | 1 2 1 1 | 31 82 | (-) 29733 | 0.004762 |
|
||
| 5 5 2 6 | 3 2 1 1 | 33 82 | (-) 29735 | -0.004855 |
|
||
| 5 5 2 6 | 28 2 1 1 | 58 82 | (-) 29760 | 0.004901 |
|
||
| 4 5 7 6 | 1 2 1 1 | 109 82 | (+) 29811 | -0.006706 |
|
||
| 4 5 7 6 | 1 2 1 1 | 109 82 | (-) 29811 | 0.004912 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | 0.004534 |
|
||
| 7 1 1 3 | 1 2 1 1 | 1 40 | (+) 38287 | -0.004510 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.016243 |
|
||
| 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | 0.005404 |
|
||
| 7 7 1 5 | 2 2 2 1 | 17 67 | (-) 41435 | 0.005099 |
|
||
| 8 7 2 5 | 1 2 1 1 | 31 67 | (-) 41449 | 0.004624 |
|
||
| 5 7 3 5 | 1 2 1 1 | 39 67 | (+) 41457 | -0.005252 |
|
||
| 5 7 3 5 | 3 2 1 1 | 41 67 | (-) 41459 | 0.004718 |
|
||
| 3 7 5 5 | 15 2 1 1 | 81 67 | (-) 41499 | 0.004164 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004743 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (-) 41507 | -0.004334 |
|
||
| 1 7 7 5 | 1 2 1 1 | 90 67 | (+) 41508 | 0.004138 |
|
||
| 1 7 7 5 | 1 2 1 1 | 90 67 | (-) 41508 | -0.005309 |
|
||
| 1 7 7 5 | 3 2 1 1 | 92 67 | (-) 41510 | 0.005030 |
|
||
| 8 5 2 7 | 1 2 1 1 | 31 90 | (-) 44117 | -0.004901 |
|
||
| 5 5 3 7 | 1 2 1 1 | 39 90 | (-) 44125 | -0.004762 |
|
||
| 5 5 3 7 | 3 2 1 1 | 41 90 | (-) 44127 | -0.004855 |
|
||
| 3 5 5 7 | 15 2 1 1 | 81 90 | (-) 44167 | -0.004912 |
|
||
| 6 7 3 6 | 1 1 1 1 | 32 55 | (+) 51786 | 0.004591 |
|
||
| 6 7 3 6 | 2 1 1 1 | 33 55 | (+) 51787 | 0.006801 |
|
||
| 6 7 3 6 | 3 1 1 1 | 34 55 | (+) 51788 | -0.006625 |
|
||
| 6 7 3 6 | 1 3 1 1 | 32 57 | (+) 51954 | 0.005192 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.013295 |
|
||
| 2 7 7 6 | 2 1 1 1 | 71 55 | (+) 51825 | 0.006663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.198958
|
||
|
||
|
||
Printed all double excitations greater than 0.004079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0696 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2590 % / 0.6715 %
|
||
|
||
||T1||/||T2|| : 10.3187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.872671 |
|
||
| 5 1 | 2 2 | 30 | | 0.441849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.023800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.199067
|
||
|
||
|
||
Printed all double excitations greater than 0.019292
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5664979191 15.4151925319
|
||
2 0.7380934277 20.0845438435
|
||
3 0.9386339703 25.5415295988
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.524048874930344
|
||
@@ 6 2 -198.352453366390336
|
||
@@ 6 3 -198.151912823754628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5295 %
|
||
|
||
Double Excitation Contribution : 3.4705 %
|
||
|
||
||T1||/||T2|| : 5.2739
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.965773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.048932 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.037798 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.060303 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.044874 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.042270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.196499
|
||
|
||
Printed all double excitations greater than 0.037259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4049 %
|
||
|
||
Double Excitation Contribution : 3.5951 %
|
||
|
||
||T1||/||T2|| : 5.1784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.959183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.047339 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.061637 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.048392 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.042335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.196372
|
||
|
||
Printed all double excitations greater than 0.037921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8468 %
|
||
|
||
Double Excitation Contribution : 5.1532 %
|
||
|
||
||T1||/||T2|| : 4.2901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.890346 |
|
||
| 5 2 | 2 1 | 32 | | 0.345862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.085303 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.061813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.194779
|
||
|
||
Printed all double excitations greater than 0.045402
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5525699972 15.0361944963
|
||
2 0.7344302386 19.9848633981
|
||
3 0.9024482726 24.5568666745
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.537976796887278
|
||
@@ 6 2 -198.356116555468361
|
||
@@ 6 3 -198.188098521503747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9303 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3001 % / 0.7695 %
|
||
|
||
||T1||/||T2|| : 9.6171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.978970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.024617 |
|
||
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.022004 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.026556 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.023136 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.022502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.198927
|
||
|
||
|
||
Printed all double excitations greater than 0.020685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3075 % / 0.8407 %
|
||
|
||
||T1||/||T2|| : 9.2784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.973719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.024164 |
|
||
| 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.021585 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.028983 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.024746 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.022341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198848
|
||
|
||
|
||
Printed all double excitations greater than 0.021431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3639 % / 1.1506 %
|
||
|
||
||T1||/||T2|| : 8.0641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.850613 |
|
||
| 5 2 | 2 1 | 32 | | 0.456732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | -0.028130 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.041388 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.028623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.198480
|
||
|
||
|
||
Printed all double excitations greater than 0.024613
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5664979191 15.4151925319
|
||
2 0.7380934277 20.0845438435
|
||
3 0.9386339703 25.5415295988
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.524048874930315
|
||
@@ 7 2 -198.352453366390307
|
||
@@ 7 3 -198.151912823754657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5295 %
|
||
|
||
Double Excitation Contribution : 3.4705 %
|
||
|
||
||T1||/||T2|| : 5.2739
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.965773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.048932 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.037798 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.060303 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.042270 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.044874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.196499
|
||
|
||
Printed all double excitations greater than 0.037259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4049 %
|
||
|
||
Double Excitation Contribution : 3.5951 %
|
||
|
||
||T1||/||T2|| : 5.1784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.959183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.047339 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.048392 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.061637 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.042335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.196372
|
||
|
||
Printed all double excitations greater than 0.037921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8468 %
|
||
|
||
Double Excitation Contribution : 5.1532 %
|
||
|
||
||T1||/||T2|| : 4.2901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.890346 |
|
||
| 5 3 | 2 1 | 40 | | 0.345862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.085303 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.061813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.194779
|
||
|
||
Printed all double excitations greater than 0.045402
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5525699972 15.0361944963
|
||
2 0.7344302386 19.9848633981
|
||
3 0.9024482726 24.5568666745
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.537976796887250
|
||
@@ 7 2 -198.356116555468333
|
||
@@ 7 3 -198.188098521503747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9303 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3001 % / 0.7695 %
|
||
|
||
||T1||/||T2|| : 9.6171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.978970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.024617 |
|
||
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.022004 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.026556 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.022502 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.023136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.198927
|
||
|
||
|
||
Printed all double excitations greater than 0.020685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3075 % / 0.8407 %
|
||
|
||
||T1||/||T2|| : 9.2784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.973719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.024164 |
|
||
| 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.021585 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.024746 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.028983 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.022341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198848
|
||
|
||
|
||
Printed all double excitations greater than 0.021431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3639 % / 1.1506 %
|
||
|
||
||T1||/||T2|| : 8.0641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.850613 |
|
||
| 5 3 | 2 1 | 40 | | 0.456732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | -0.028130 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.041388 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.028623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.198480
|
||
|
||
|
||
Printed all double excitations greater than 0.024613
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6535197574 17.7831772086
|
||
2 0.6570403362 17.8789770305
|
||
3 1.2450553506 33.8796795081
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.437027036628223
|
||
@@ 8 2 -198.433506457845937
|
||
@@ 8 3 -197.845491443464113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6805 %
|
||
|
||
Double Excitation Contribution : 3.3195 %
|
||
|
||
||T1||/||T2|| : 5.3968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.692871 |
|
||
| 3 6 | 1 1 | 55 | | 0.692871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.040636 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.040636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.196653
|
||
|
||
Printed all double excitations greater than 0.036439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8194 %
|
||
|
||
Double Excitation Contribution : 3.1806 %
|
||
|
||
||T1||/||T2|| : 5.5173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.693204 |
|
||
| 3 6 | 1 1 | 55 | | -0.693204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.040160 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.040160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.196794
|
||
|
||
Printed all double excitations greater than 0.035668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.8797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9582 %
|
||
|
||
Double Excitation Contribution : 5.0418 %
|
||
|
||
||T1||/||T2|| : 4.3398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 32 | | 0.686645 |
|
||
| 7 2 | 1 1 | 17 | | 0.686514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | 0.062605 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | 0.062617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.194893
|
||
|
||
Printed all double excitations greater than 0.044908
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6422875738 17.4775339429
|
||
2 0.6577199309 17.8974697435
|
||
3 1.2375739635 33.6761006084
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.448259220311769
|
||
@@ 8 2 -198.432826863125314
|
||
@@ 8 3 -197.852972830596968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9603 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2808 % / 0.7588 %
|
||
|
||
||T1||/||T2|| : 9.7563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.699643 |
|
||
| 3 6 | 1 1 | 55 | | 0.699643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.005094 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.005094 |
|
||
| 5 4 1 1 | 14 2 2 1 | 42 2 | (-) 185 | -0.004899 |
|
||
| 6 4 2 1 | 1 2 1 1 | 57 2 | (-) 200 | -0.004899 |
|
||
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.007925 |
|
||
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.007925 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.017889 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.017889 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.006970 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.004725 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.004520 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.004725 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.004520 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.006970 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.006861 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | 0.005006 |
|
||
| 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | 0.004550 |
|
||
| 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | 0.004550 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.005006 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | 0.006861 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006182 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006182 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.007982 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006325 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.006584 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.007742 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | -0.004785 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008017 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.004166 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.005968 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.013296 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | -0.006663 |
|
||
| 2 7 6 6 | 8 15 1 1 | 121 69 | (-) 9845 | 0.004443 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.004785 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | 0.004591 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | -0.007742 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | -0.004166 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.005968 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008017 |
|
||
| 1 6 5 7 | 23 9 1 1 | 109 78 | (-) 11120 | 0.004443 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.006325 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.006584 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007460 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.007982 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.004534 |
|
||
| 6 4 1 2 | 1 2 1 1 | 1 32 | (+) 15609 | 0.004509 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.016244 |
|
||
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.005404 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005099 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004717 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005252 |
|
||
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004623 |
|
||
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005029 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.004743 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.004334 |
|
||
| 1 7 6 5 | 9 2 1 1 | 90 67 | (+) 19758 | -0.004138 |
|
||
| 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | 0.005308 |
|
||
| 1 7 6 5 | 11 2 1 1 | 92 67 | (-) 19760 | -0.004164 |
|
||
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.004856 |
|
||
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | 0.004762 |
|
||
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.004901 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | -0.006705 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | 0.004912 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.004534 |
|
||
| 7 1 1 2 | 1 10 1 1 | 1 40 | (+) 29993 | 0.004509 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.016244 |
|
||
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005404 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005099 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.005252 |
|
||
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.004623 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.004717 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | 0.004743 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.004334 |
|
||
| 4 6 6 5 | 1 2 1 1 | 82 67 | (+) 33206 | -0.004138 |
|
||
| 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | 0.005308 |
|
||
| 4 6 6 5 | 3 2 1 1 | 84 67 | (-) 33208 | 0.004164 |
|
||
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005029 |
|
||
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | 0.004762 |
|
||
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.004901 |
|
||
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | 0.004856 |
|
||
| 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | -0.004912 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.012592 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007256 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.005014 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.009268 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.006789 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.007650 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.007026 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.011928 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.005502 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.005696 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.019563 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008609 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | -0.004547 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.006197 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.013296 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.016828 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.006663 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.007124 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | -0.004591 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.014088 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007460 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008078 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.004547 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.006197 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.019563 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | -0.008609 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | 0.012592 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007256 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | 0.014088 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008078 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005014 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009268 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006789 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.007650 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007026 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011928 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.005502 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.005696 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.016828 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | -0.007124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.198958
|
||
|
||
|
||
Printed all double excitations greater than 0.004079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8934 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2990 % / 0.8077 %
|
||
|
||
||T1||/||T2|| : 9.4532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.700589 |
|
||
| 3 6 | 1 1 | 55 | | -0.700589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.005106 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.005106 |
|
||
| 5 4 1 1 | 14 2 2 1 | 42 2 | (-) 185 | 0.004918 |
|
||
| 6 4 2 1 | 1 2 1 1 | 57 2 | (-) 200 | -0.004918 |
|
||
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.007889 |
|
||
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.007889 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.017924 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.017924 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.006952 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.005031 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.004906 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005031 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.004906 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006952 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.007042 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | 0.005060 |
|
||
| 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | -0.004603 |
|
||
| 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | 0.004603 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.005060 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | 0.007042 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.006496 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006496 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.008037 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006699 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.006635 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.010042 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | -0.006086 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008194 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.005128 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.005754 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.013821 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | -0.007279 |
|
||
| 2 7 6 6 | 13 13 1 1 | 126 67 | (+) 9564 | 0.004281 |
|
||
| 2 7 6 6 | 8 15 1 1 | 121 69 | (-) 9845 | -0.004437 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.006086 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | 0.004428 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | -0.010042 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.005128 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.005754 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008194 |
|
||
| 1 6 5 7 | 23 9 1 1 | 109 78 | (-) 11120 | 0.004437 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.006699 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.006635 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007533 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008037 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.004588 |
|
||
| 6 4 1 2 | 1 2 1 1 | 1 32 | (+) 15609 | -0.004454 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.016232 |
|
||
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.005363 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005237 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004827 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005291 |
|
||
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004827 |
|
||
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.004341 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.004650 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.004393 |
|
||
| 1 7 6 5 | 9 2 1 1 | 90 67 | (+) 19758 | -0.004394 |
|
||
| 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | 0.005618 |
|
||
| 1 7 6 5 | 11 2 1 1 | 92 67 | (-) 19760 | -0.004341 |
|
||
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.004969 |
|
||
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.004290 |
|
||
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.004969 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.008459 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.007165 |
|
||
| 1 8 6 6 | 9 3 1 1 | 90 83 | (+) 21614 | 0.004675 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.004588 |
|
||
| 7 1 1 2 | 1 10 1 1 | 1 40 | (+) 29993 | 0.004454 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.016232 |
|
||
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005363 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005237 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.005291 |
|
||
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.004827 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.004827 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | -0.004650 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.004393 |
|
||
| 4 6 6 5 | 1 2 1 1 | 82 67 | (+) 33206 | 0.004394 |
|
||
| 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | -0.005618 |
|
||
| 4 6 6 5 | 3 2 1 1 | 84 67 | (-) 33208 | -0.004341 |
|
||
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | 0.004341 |
|
||
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | 0.004290 |
|
||
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.004969 |
|
||
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | 0.004969 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.007165 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.012537 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007257 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.005071 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.009330 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006866 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.007702 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.006913 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.012066 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.005462 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.005628 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.019779 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008656 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | 0.004514 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006182 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.013821 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.017356 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.007279 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.006919 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | 0.004428 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.016493 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.007533 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008233 |
|
||
| 2 5 7 5 | 1 9 1 1 | 70 93 | (+) 46722 | 0.004281 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.004514 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.006182 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.019779 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | -0.008656 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | 0.012537 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007257 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | 0.016493 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008233 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005071 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009330 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006866 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.007702 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.006913 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.012066 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.005462 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.005628 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.017356 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | -0.006919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.198890
|
||
|
||
|
||
Printed all double excitations greater than 0.004208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4367 % / 1.2377 %
|
||
|
||
||T1||/||T2|| : 7.6631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 32 | | 0.697574 |
|
||
| 7 2 | 1 1 | 17 | | 0.697588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.026331 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.032130 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.026330 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.032129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198319
|
||
|
||
|
||
Printed all double excitations greater than 0.025880
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.0905467940717699
|
||
Iter. 1: Coupled cluster CC3 energy : -199.1043845358774433
|
||
Iter. 2: Coupled cluster CC3 energy : -199.1040713615342099
|
||
Iter. 3: Coupled cluster CC3 energy : -199.1042582885000058
|
||
Iter. 4: Coupled cluster CC3 energy : -199.1042885944768841
|
||
Iter. 5: Coupled cluster CC3 energy : -199.1042811060655708
|
||
Iter. 6: Coupled cluster CC3 energy : -199.1042814490526496
|
||
Iter. 7: Coupled cluster CC3 energy : -199.1042815690924783
|
||
Iter. 8: Coupled cluster CC3 energy : -199.1042815189734370
|
||
Iter. 9: Coupled cluster CC3 energy : -199.1042815176525949
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.104281517653
|
||
Final 2-norm of the CC vector function: 2.62340895D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.5537679839
|
||
|
||
Total RSTAR energy: -199.0905467941
|
||
|
||
Total CC3 energy: -199.1042815177
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.007931
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8252185141 22.4553380439
|
||
2 0.8899850090 24.2177240208
|
||
3 1.0070168204 27.4023216056
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.279063003567842
|
||
@@ 1 2 -198.214296508661306
|
||
@@ 1 3 -198.097264697259732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0826 %
|
||
|
||
Double Excitation Contribution : 3.9174 %
|
||
|
||
||T1||/||T2|| : 4.9525
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.686902 |
|
||
| 7 7 | 1 1 | 128 | | -0.686902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.043049 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.043049 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053784 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.053784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.196043
|
||
|
||
Printed all double excitations greater than 0.039585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0730 %
|
||
|
||
Double Excitation Contribution : 4.9270 %
|
||
|
||
||T1||/||T2|| : 4.3928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.665586 |
|
||
| 7 7 | 1 1 | 128 | | 0.665586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053549 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.084186 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.053549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9481
|
||
|
||
Printed all single excitations greater than 0.195011
|
||
|
||
Printed all double excitations greater than 0.044394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6235 %
|
||
|
||
Double Excitation Contribution : 4.3765 %
|
||
|
||
||T1||/||T2|| : 4.6743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.933805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.048280 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | 0.056530 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | 0.056530 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.062869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
Printed all single excitations greater than 0.195575
|
||
|
||
Printed all double excitations greater than 0.041840
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.007017
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.825216 22.455279
|
||
2 0.889982 24.217638
|
||
3 1.007015 27.402267
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.097266703938459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0826 %
|
||
|
||
Double Excitation Contribution : 3.9174 %
|
||
|
||
||T1||/||T2|| : 4.9525
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.686902 |
|
||
| 7 7 | 1 1 | 128 | | -0.686902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.043049 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.043049 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053784 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.053784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.196043
|
||
|
||
Printed all double excitations greater than 0.039585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0730 %
|
||
|
||
Double Excitation Contribution : 4.9270 %
|
||
|
||
||T1||/||T2|| : 4.3928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.665586 |
|
||
| 7 7 | 1 1 | 128 | | 0.665586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053549 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.084186 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.053549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9481
|
||
|
||
Printed all single excitations greater than 0.195011
|
||
|
||
Printed all double excitations greater than 0.044394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6235 %
|
||
|
||
Double Excitation Contribution : 4.3765 %
|
||
|
||
||T1||/||T2|| : 4.6743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.933806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.048280 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | 0.056530 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | 0.056530 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.062869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
Printed all single excitations greater than 0.195575
|
||
|
||
Printed all double excitations greater than 0.041840
|
||
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= 0.889982
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.825074 22.451405
|
||
2 0.889783 24.212225
|
||
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= 0.889783
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.825074 22.451393
|
||
2 0.889782 24.212207
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.214499237403629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1130 %
|
||
|
||
Double Excitation Contribution : 3.8870 %
|
||
|
||
||T1||/||T2|| : 4.9726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.687012 |
|
||
| 7 7 | 1 1 | 128 | | -0.687012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.042839 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.042839 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053399 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.053399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.196074
|
||
|
||
Printed all double excitations greater than 0.039431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1251 %
|
||
|
||
Double Excitation Contribution : 4.8749 %
|
||
|
||
||T1||/||T2|| : 4.4174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.665856 |
|
||
| 7 7 | 1 1 | 128 | | 0.665856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053101 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.083317 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.053101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9483
|
||
|
||
Printed all single excitations greater than 0.195064
|
||
|
||
Printed all double excitations greater than 0.044158
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.825074
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.824998 22.449348
|
||
|
||
Converged root to diff. 0.000075 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.279283126079463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1277 %
|
||
|
||
Double Excitation Contribution : 3.8723 %
|
||
|
||
||T1||/||T2|| : 4.9824
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.687069 |
|
||
| 7 7 | 1 1 | 128 | | -0.687069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.042722 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.042722 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053205 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.053205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.196089
|
||
|
||
Printed all double excitations greater than 0.039356
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
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= 0.962918
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7873873074 21.4258985447
|
||
2 0.8115605571 22.0836861291
|
||
3 0.9634160531 26.2158843739
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.316894210216816
|
||
@@ 1 2 -198.292720960544415
|
||
@@ 1 3 -198.140865464589666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5100 % / 0.5815 %
|
||
|
||
||T1||/||T2|| : 9.5190
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.674094 |
|
||
| 7 7 | 1 1 | 128 | | 0.674094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.035926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
|
||
Printed all single excitations greater than 0.198905
|
||
|
||
|
||
Printed all double excitations greater than 0.020896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3366 % / 0.9503 %
|
||
|
||
||T1||/||T2|| : 8.7582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.691308 |
|
||
| 7 7 | 1 1 | 128 | | 0.691308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.043242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198709
|
||
|
||
|
||
Printed all double excitations greater than 0.022688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5937 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4140 % / 0.9923 %
|
||
|
||
||T1||/||T2|| : 8.3731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.956264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.029118 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.029118 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.036008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
|
||
Printed all single excitations greater than 0.198589
|
||
|
||
|
||
Printed all double excitations greater than 0.023717
|
||
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= 0.963416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.787389 21.425943
|
||
2 0.811562 22.083733
|
||
3 0.963418 26.215928
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.140863866718320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5100 % / 0.5815 %
|
||
|
||
||T1||/||T2|| : 9.5190
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.674094 |
|
||
| 7 7 | 1 1 | 128 | | 0.674094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.035926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
|
||
Printed all single excitations greater than 0.198905
|
||
|
||
|
||
Printed all double excitations greater than 0.020896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3366 % / 0.9503 %
|
||
|
||
||T1||/||T2|| : 8.7582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.691308 |
|
||
| 7 7 | 1 1 | 128 | | 0.691308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.043242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198709
|
||
|
||
|
||
Printed all double excitations greater than 0.022688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5937 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4140 % / 0.9923 %
|
||
|
||
||T1||/||T2|| : 8.3731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.956264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.029118 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.029118 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.036008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
|
||
Printed all single excitations greater than 0.198589
|
||
|
||
|
||
Printed all double excitations greater than 0.023717
|
||
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= 0.811562
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.787139 21.419133
|
||
2 0.811340 22.077695
|
||
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= 0.811340
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.787138 21.419115
|
||
2 0.811340 22.077677
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.292941809129104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5039 % / 0.5778 %
|
||
|
||
||T1||/||T2|| : 9.5630
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.674146 |
|
||
| 7 7 | 1 1 | 128 | | 0.674146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.035538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3336 % / 0.9410 %
|
||
|
||
||T1||/||T2|| : 8.8009
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.691365 |
|
||
| 7 7 | 1 1 | 128 | | 0.691365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.042810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.198721
|
||
|
||
|
||
Printed all double excitations greater than 0.022580
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.787138
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.787109 21.418314
|
||
|
||
Converged root to diff. 0.000029 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.317172944267213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5030 % / 0.5772 %
|
||
|
||
||T1||/||T2|| : 9.5697
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.674154 |
|
||
| 7 7 | 1 1 | 128 | | 0.674154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.035484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
|
||
Printed all single excitations greater than 0.198917
|
||
|
||
|
||
Printed all double excitations greater than 0.020786
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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= 0.991805
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5248232049 14.2811658722
|
||
2 0.7522268011 20.4691324970
|
||
3 0.9898818770 26.9360560786
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.579458312703196
|
||
@@ 2 2 -198.352054716579147
|
||
@@ 2 3 -198.114399640613044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9676 %
|
||
|
||
Double Excitation Contribution : 4.0324 %
|
||
|
||
||T1||/||T2|| : 4.8784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.920090 |
|
||
| 5 6 | 2 1 | 82 | | 0.304180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.051147 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.040671 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.046318 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.061568 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.052215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.195926
|
||
|
||
Printed all double excitations greater than 0.040162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9482 %
|
||
|
||
Double Excitation Contribution : 4.0518 %
|
||
|
||
||T1||/||T2|| : 4.8662
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.301810 |
|
||
| 5 6 | 2 1 | 82 | | 0.909935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.051863 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.064156 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.055256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.195906
|
||
|
||
Printed all double excitations greater than 0.040258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9588 %
|
||
|
||
Double Excitation Contribution : 7.0412 %
|
||
|
||
||T1||/||T2|| : 3.6335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.942562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.056098 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.065768 |
|
||
| 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | 0.055032 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.106052 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.077399 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.062575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.192830
|
||
|
||
Printed all double excitations greater than 0.053071
|
||
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= 0.989882
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524820 14.281070
|
||
2 0.752227 20.469125
|
||
3 0.989881 26.936039
|
||
|
||
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 -198.114400283125917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9676 %
|
||
|
||
Double Excitation Contribution : 4.0324 %
|
||
|
||
||T1||/||T2|| : 4.8784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.920093 |
|
||
| 5 6 | 2 1 | 82 | | 0.304171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.051148 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.040671 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.046318 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.061569 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.052215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.195926
|
||
|
||
Printed all double excitations greater than 0.040162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9482 %
|
||
|
||
Double Excitation Contribution : 4.0518 %
|
||
|
||
||T1||/||T2|| : 4.8663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.301794 |
|
||
| 5 6 | 2 1 | 82 | | 0.909940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.051862 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.064154 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.055256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.195906
|
||
|
||
Printed all double excitations greater than 0.040258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9600 %
|
||
|
||
Double Excitation Contribution : 7.0400 %
|
||
|
||
||T1||/||T2|| : 3.6338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.942567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.056093 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.065758 |
|
||
| 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | 0.055023 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.106049 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.077382 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.062567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.192832
|
||
|
||
Printed all double excitations greater than 0.053066
|
||
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= 0.752227
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524575 14.274404
|
||
2 0.752328 20.471884
|
||
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= 0.752328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524575 14.274408
|
||
2 0.752328 20.471884
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.351953597840577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0299 %
|
||
|
||
Double Excitation Contribution : 3.9701 %
|
||
|
||
||T1||/||T2|| : 4.9182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.920746 |
|
||
| 5 6 | 2 1 | 82 | | 0.303323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.050045 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.040100 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.045926 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.060493 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.052002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.195990
|
||
|
||
Printed all double excitations greater than 0.039850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0134 %
|
||
|
||
Double Excitation Contribution : 3.9866 %
|
||
|
||
||T1||/||T2|| : 4.9075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.300585 |
|
||
| 5 6 | 2 1 | 82 | | 0.910686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.050478 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.062720 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.055128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.195973
|
||
|
||
Printed all double excitations greater than 0.039933
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.524575
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524392 14.269426
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.524392
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524392 14.269419
|
||
|
||
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 -198.579889990216031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0808 %
|
||
|
||
Double Excitation Contribution : 3.9192 %
|
||
|
||
||T1||/||T2|| : 4.9513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.921258 |
|
||
| 5 6 | 2 1 | 82 | | 0.302683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.049154 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.039640 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.045595 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.059622 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.051818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.196042
|
||
|
||
Printed all double excitations greater than 0.039594
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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= 0.966286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4838827473 13.1671193499
|
||
2 0.7130821823 19.4039532351
|
||
3 0.9648583540 26.2551313778
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.620398770333338
|
||
@@ 2 2 -198.391199335381316
|
||
@@ 2 3 -198.139423163692754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7738 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3318 % / 0.8944 %
|
||
|
||
||T1||/||T2|| : 8.9751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.879669 |
|
||
| 5 6 | 2 1 | 82 | | 0.423710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.028698 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.025865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.198770
|
||
|
||
|
||
Printed all double excitations greater than 0.022147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3628 % / 1.0418 %
|
||
|
||
||T1||/||T2|| : 8.3782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.425266 |
|
||
| 5 6 | 2 1 | 82 | | 0.872075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.023958 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.030068 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.026135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.198590
|
||
|
||
|
||
Printed all double excitations greater than 0.023703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6729 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6200 % / 1.7071 %
|
||
|
||
||T1||/||T2|| : 6.4786
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.929627 |
|
||
| 1 2 | 2 1 | 32 | | -0.203955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | -0.032355 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.039159 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.051834 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.047093 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.032360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.197659
|
||
|
||
|
||
Printed all double excitations greater than 0.030510
|
||
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= 0.964858
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.483879 13.167013
|
||
2 0.713079 19.403871
|
||
3 0.964853 26.254979
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.139428754896443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7738 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3318 % / 0.8944 %
|
||
|
||
||T1||/||T2|| : 8.9750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.879676 |
|
||
| 5 6 | 2 1 | 82 | | 0.423697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.028699 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.025865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.198770
|
||
|
||
|
||
Printed all double excitations greater than 0.022147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3628 % / 1.0418 %
|
||
|
||
||T1||/||T2|| : 8.3782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.425248 |
|
||
| 5 6 | 2 1 | 82 | | 0.872083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.023957 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.030068 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.026135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.198590
|
||
|
||
|
||
Printed all double excitations greater than 0.023703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6729 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6200 % / 1.7071 %
|
||
|
||
||T1||/||T2|| : 6.4786
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.929627 |
|
||
| 1 2 | 2 1 | 32 | | -0.203955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | -0.032355 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.039158 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.051834 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.047093 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.032360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.197659
|
||
|
||
|
||
Printed all double excitations greater than 0.030510
|
||
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= 0.713079
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.483678 13.161549
|
||
2 0.713085 19.404029
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.391196550574563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7921 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3266 % / 0.8813 %
|
||
|
||
||T1||/||T2|| : 9.0436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.880376 |
|
||
| 5 6 | 2 1 | 82 | | 0.422565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.028195 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.025752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198788
|
||
|
||
|
||
Printed all double excitations greater than 0.021981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6225 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3550 % / 1.0225 %
|
||
|
||
||T1||/||T2|| : 8.4615
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.423744 |
|
||
| 5 6 | 2 1 | 82 | | 0.872962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.029271 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.025430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.198618
|
||
|
||
|
||
Printed all double excitations greater than 0.023473
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.483678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.483542 13.157857
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.483542
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.483542 13.157850
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.620739426368033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8064 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3226 % / 0.8710 %
|
||
|
||
||T1||/||T2|| : 9.0984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.880905 |
|
||
| 5 6 | 2 1 | 82 | | 0.421713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.027796 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.025662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198803
|
||
|
||
|
||
Printed all double excitations greater than 0.021850
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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= 0.991805
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5248232049 14.2811658722
|
||
2 0.7522268011 20.4691324970
|
||
3 0.9898818770 26.9360560786
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.579458312703139
|
||
@@ 3 2 -198.352054716579119
|
||
@@ 3 3 -198.114399640613044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9676 %
|
||
|
||
Double Excitation Contribution : 4.0324 %
|
||
|
||
||T1||/||T2|| : 4.8784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.920090 |
|
||
| 5 7 | 2 1 | 90 | | 0.304180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.040671 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.046318 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.051147 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.061568 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.052215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.195926
|
||
|
||
Printed all double excitations greater than 0.040162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9482 %
|
||
|
||
Double Excitation Contribution : 4.0518 %
|
||
|
||
||T1||/||T2|| : 4.8662
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.301810 |
|
||
| 5 7 | 2 1 | 90 | | 0.909935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.051863 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.064156 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.055256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.195906
|
||
|
||
Printed all double excitations greater than 0.040258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9588 %
|
||
|
||
Double Excitation Contribution : 7.0412 %
|
||
|
||
||T1||/||T2|| : 3.6335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.942562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.056098 |
|
||
| 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | 0.055032 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.065768 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.062575 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.106052 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.077399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.192830
|
||
|
||
Printed all double excitations greater than 0.053071
|
||
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= 0.989882
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524820 14.281070
|
||
2 0.752227 20.469125
|
||
3 0.989881 26.936039
|
||
|
||
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 -198.114400283125917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9676 %
|
||
|
||
Double Excitation Contribution : 4.0324 %
|
||
|
||
||T1||/||T2|| : 4.8784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.920093 |
|
||
| 5 7 | 2 1 | 90 | | 0.304171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.040671 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.046318 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.051148 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.061569 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.052215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.195926
|
||
|
||
Printed all double excitations greater than 0.040162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9482 %
|
||
|
||
Double Excitation Contribution : 4.0518 %
|
||
|
||
||T1||/||T2|| : 4.8663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.301794 |
|
||
| 5 7 | 2 1 | 90 | | 0.909940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.051862 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.064154 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.055256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.195906
|
||
|
||
Printed all double excitations greater than 0.040258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9600 %
|
||
|
||
Double Excitation Contribution : 7.0400 %
|
||
|
||
||T1||/||T2|| : 3.6338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.942567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.056093 |
|
||
| 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | 0.055023 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.065758 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.062567 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.106049 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.077382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.192832
|
||
|
||
Printed all double excitations greater than 0.053066
|
||
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= 0.752227
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524575 14.274404
|
||
2 0.752328 20.471884
|
||
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= 0.752328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524575 14.274408
|
||
2 0.752328 20.471884
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.351953597840549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0299 %
|
||
|
||
Double Excitation Contribution : 3.9701 %
|
||
|
||
||T1||/||T2|| : 4.9182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.920746 |
|
||
| 5 7 | 2 1 | 90 | | 0.303323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.040100 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.045926 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.050045 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.060493 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.052002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.195990
|
||
|
||
Printed all double excitations greater than 0.039850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0134 %
|
||
|
||
Double Excitation Contribution : 3.9866 %
|
||
|
||
||T1||/||T2|| : 4.9075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.300585 |
|
||
| 5 7 | 2 1 | 90 | | 0.910686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.050478 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.062720 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.055128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.195973
|
||
|
||
Printed all double excitations greater than 0.039933
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.524575
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524392 14.269426
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.524392
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524392 14.269419
|
||
|
||
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 -198.579889990216003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0808 %
|
||
|
||
Double Excitation Contribution : 3.9192 %
|
||
|
||
||T1||/||T2|| : 4.9513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.921258 |
|
||
| 5 7 | 2 1 | 90 | | 0.302683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.039640 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.045595 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.049154 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.059622 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.051818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.196042
|
||
|
||
Printed all double excitations greater than 0.039594
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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= 0.966286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4838827473 13.1671193499
|
||
2 0.7130821823 19.4039532351
|
||
3 0.9648583540 26.2551313778
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.620398770333310
|
||
@@ 3 2 -198.391199335381287
|
||
@@ 3 3 -198.139423163692754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7738 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3318 % / 0.8944 %
|
||
|
||
||T1||/||T2|| : 8.9751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.879669 |
|
||
| 5 7 | 2 1 | 90 | | 0.423710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.028698 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.025865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.198770
|
||
|
||
|
||
Printed all double excitations greater than 0.022147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3628 % / 1.0418 %
|
||
|
||
||T1||/||T2|| : 8.3782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.425266 |
|
||
| 5 7 | 2 1 | 90 | | 0.872075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.030068 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.026135 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.023958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.198590
|
||
|
||
|
||
Printed all double excitations greater than 0.023703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6729 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6200 % / 1.7071 %
|
||
|
||
||T1||/||T2|| : 6.4786
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.929627 |
|
||
| 1 3 | 2 1 | 40 | | -0.203955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | -0.032355 |
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.039159 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.032360 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.051834 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.047093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.197659
|
||
|
||
|
||
Printed all double excitations greater than 0.030510
|
||
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= 0.964858
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.483879 13.167013
|
||
2 0.713079 19.403871
|
||
3 0.964853 26.254979
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.139428754896443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7738 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3318 % / 0.8944 %
|
||
|
||
||T1||/||T2|| : 8.9750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.879676 |
|
||
| 5 7 | 2 1 | 90 | | 0.423697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.028699 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.025865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.198770
|
||
|
||
|
||
Printed all double excitations greater than 0.022147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3628 % / 1.0418 %
|
||
|
||
||T1||/||T2|| : 8.3782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.425248 |
|
||
| 5 7 | 2 1 | 90 | | 0.872083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.030068 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.026135 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.023957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.198590
|
||
|
||
|
||
Printed all double excitations greater than 0.023703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6729 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6200 % / 1.7071 %
|
||
|
||
||T1||/||T2|| : 6.4786
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.929627 |
|
||
| 1 3 | 2 1 | 40 | | -0.203955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | -0.032355 |
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.039158 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.032360 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.051834 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.047093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.197659
|
||
|
||
|
||
Printed all double excitations greater than 0.030510
|
||
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= 0.713079
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.483678 13.161549
|
||
2 0.713085 19.404029
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.391196550574534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7921 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3266 % / 0.8813 %
|
||
|
||
||T1||/||T2|| : 9.0436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.880376 |
|
||
| 5 7 | 2 1 | 90 | | 0.422565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.028195 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.025752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198788
|
||
|
||
|
||
Printed all double excitations greater than 0.021981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6225 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3550 % / 1.0225 %
|
||
|
||
||T1||/||T2|| : 8.4615
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.423744 |
|
||
| 5 7 | 2 1 | 90 | | 0.872962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.029271 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.025430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.198618
|
||
|
||
|
||
Printed all double excitations greater than 0.023473
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.483678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.483542 13.157857
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.483542
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.483542 13.157850
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.620739426368004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8064 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3226 % / 0.8710 %
|
||
|
||
||T1||/||T2|| : 9.0984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.880905 |
|
||
| 5 7 | 2 1 | 90 | | 0.421713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.027796 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.025662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198803
|
||
|
||
|
||
Printed all double excitations greater than 0.021850
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.073114
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8253053700 22.4577015136
|
||
2 0.8262569328 22.4835948552
|
||
3 1.0714020749 29.1543335025
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.278976147651747
|
||
@@ 4 2 -198.278024584829524
|
||
@@ 4 3 -198.032879442786196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4134 %
|
||
|
||
Double Excitation Contribution : 4.5866 %
|
||
|
||
||T1||/||T2|| : 4.5610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.684500 |
|
||
| 7 6 | 1 1 | 55 | | 0.684501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.055834 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051813 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.055834 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.051813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.195360
|
||
|
||
Printed all double excitations greater than 0.042833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8661 %
|
||
|
||
Double Excitation Contribution : 4.1339 %
|
||
|
||
||T1||/||T2|| : 4.8156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.685322 |
|
||
| 7 6 | 1 1 | 55 | | 0.685334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.049352 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.049352 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.049351 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.049351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.195822
|
||
|
||
Printed all double excitations greater than 0.040664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0461 %
|
||
|
||
Double Excitation Contribution : 7.9539 %
|
||
|
||
||T1||/||T2|| : 3.4018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.673398 |
|
||
| 3 2 | 1 1 | 17 | | 0.673415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.074920 |
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.066432 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.057495 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.074918 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.057493 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.066430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.191881
|
||
|
||
Printed all double excitations greater than 0.056405
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.071402
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.825302 22.457610
|
||
2 0.826253 22.483495
|
||
3 1.071400 29.154289
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.032881072498100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4134 %
|
||
|
||
Double Excitation Contribution : 4.5866 %
|
||
|
||
||T1||/||T2|| : 4.5610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.684500 |
|
||
| 7 6 | 1 1 | 55 | | 0.684501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.055834 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051813 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.055834 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.051813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.195360
|
||
|
||
Printed all double excitations greater than 0.042833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8661 %
|
||
|
||
Double Excitation Contribution : 4.1339 %
|
||
|
||
||T1||/||T2|| : 4.8156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.685322 |
|
||
| 7 6 | 1 1 | 55 | | 0.685334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.049352 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.049352 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.049351 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.049351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.195822
|
||
|
||
Printed all double excitations greater than 0.040664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0461 %
|
||
|
||
Double Excitation Contribution : 7.9539 %
|
||
|
||
||T1||/||T2|| : 3.4018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.673398 |
|
||
| 3 2 | 1 1 | 17 | | 0.673415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.074920 |
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.066432 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.057495 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.074918 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.057493 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.066430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.191881
|
||
|
||
Printed all double excitations greater than 0.056405
|
||
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= 0.826253
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.825001 22.449419
|
||
2 0.825912 22.474217
|
||
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= 0.825912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.825000 22.449403
|
||
2 0.825912 22.474200
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.278369830933684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4945 %
|
||
|
||
Double Excitation Contribution : 4.5055 %
|
||
|
||
||T1||/||T2|| : 4.6038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.684801 |
|
||
| 7 6 | 1 1 | 55 | | 0.684801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.055049 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051009 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.055049 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.051009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.195443
|
||
|
||
Printed all double excitations greater than 0.042452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9348 %
|
||
|
||
Double Excitation Contribution : 4.0652 %
|
||
|
||
||T1||/||T2|| : 4.8579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.685587 |
|
||
| 7 6 | 1 1 | 55 | | 0.685587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.048559 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.048559 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.048559 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.048559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.195893
|
||
|
||
Printed all double excitations greater than 0.040325
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.825000
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.824999 22.449361
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.279282649583507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4945 %
|
||
|
||
Double Excitation Contribution : 4.5055 %
|
||
|
||
||T1||/||T2|| : 4.6038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.684801 |
|
||
| 7 6 | 1 1 | 55 | | 0.684801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.055049 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051009 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.055049 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.051009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.195443
|
||
|
||
Printed all double excitations greater than 0.042452
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.066158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8117228939 22.0881035369
|
||
2 0.8259700094 22.4757872712
|
||
3 1.0498679258 28.5683594977
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.292558623791706
|
||
@@ 4 2 -198.278311508272139
|
||
@@ 4 3 -198.054413591886089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3387 % / 0.9575 %
|
||
|
||
||T1||/||T2|| : 8.7264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.691274 |
|
||
| 7 6 | 1 1 | 55 | | 0.691273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.023435 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.023435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198700
|
||
|
||
|
||
Printed all double excitations greater than 0.022770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3575 % / 1.1233 %
|
||
|
||
||T1||/||T2|| : 8.1566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.694855 |
|
||
| 7 6 | 1 1 | 55 | | 0.694856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.026945 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.026945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198514
|
||
|
||
|
||
Printed all double excitations greater than 0.024338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7193 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7933 % / 94.4873 %
|
||
|
||
||T1||/||T2|| : 0.1672
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.106865 |
|
||
| 3 2 | 1 1 | 17 | | -0.106865 |
|
||
| 6 7 | 1 1 | 70 | | -0.043000 |
|
||
| 7 6 | 1 1 | 55 | | 0.043000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.662879 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.441560 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.441560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9251
|
||
|
||
|
||
Printed all single excitations greater than 0.032981
|
||
|
||
|
||
Printed all double excitations greater than 0.197262
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.049868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.811699 22.087449
|
||
2 0.825949 22.475206
|
||
3 1.050618 28.588770
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.050618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.811702 22.087523
|
||
2 0.825951 22.475281
|
||
3 1.050584 28.587855
|
||
|
||
Converged root to diff. 0.000034 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.053697151766841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3384 % / 0.9564 %
|
||
|
||
||T1||/||T2|| : 8.7314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.691281 |
|
||
| 7 6 | 1 1 | 55 | | 0.691281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.023409 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.023409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198701
|
||
|
||
|
||
Printed all double excitations greater than 0.022757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5210 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3571 % / 1.1219 %
|
||
|
||
||T1||/||T2|| : 8.1618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.694862 |
|
||
| 7 6 | 1 1 | 55 | | 0.694862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.026921 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.026921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198516
|
||
|
||
|
||
Printed all double excitations greater than 0.024323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8333 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7933 % / 94.3734 %
|
||
|
||
||T1||/||T2|| : 0.1708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.109630 |
|
||
| 3 2 | 1 1 | 17 | | -0.109630 |
|
||
| 6 7 | 1 1 | 70 | | -0.042630 |
|
||
| 7 6 | 1 1 | 55 | | 0.042630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.661751 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.441737 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.441737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9251
|
||
|
||
|
||
Printed all single excitations greater than 0.033665
|
||
|
||
|
||
Printed all double excitations greater than 0.197146
|
||
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= 0.825951
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.811361 22.078266
|
||
2 0.825651 22.467096
|
||
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= 0.825651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.811360 22.078240
|
||
2 0.825650 22.467070
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.278631875981773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7243 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3339 % / 0.9417 %
|
||
|
||
||T1||/||T2|| : 8.7972
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.691363 |
|
||
| 7 6 | 1 1 | 55 | | 0.691363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.023049 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.023049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198720
|
||
|
||
|
||
Printed all double excitations greater than 0.022589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5459 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3522 % / 1.1020 %
|
||
|
||
||T1||/||T2|| : 8.2322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.694955 |
|
||
| 7 6 | 1 1 | 55 | | 0.694955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.026554 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.026554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198541
|
||
|
||
|
||
Printed all double excitations greater than 0.024117
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.811360
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.811346 22.077848
|
||
|
||
Converged root to diff. 0.000014 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.292935491102128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7255 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3336 % / 0.9409 %
|
||
|
||
||T1||/||T2|| : 8.8012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.691366 |
|
||
| 7 6 | 1 1 | 55 | | 0.691366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.023032 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.023032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198721
|
||
|
||
|
||
Printed all double excitations greater than 0.022579
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.939790
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6556029566 17.8398639417
|
||
2 0.6829653485 18.5844325006
|
||
3 0.9396040228 25.5679260686
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.448678561034654
|
||
@@ 5 2 -198.421316169136361
|
||
@@ 5 3 -198.164677494891009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7513 %
|
||
|
||
Double Excitation Contribution : 4.2487 %
|
||
|
||
||T1||/||T2|| : 4.7473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.689469 |
|
||
| 3 7 | 1 1 | 129 | | 0.689469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.061155 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.054032 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.061155 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.054032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.195705
|
||
|
||
Printed all double excitations greater than 0.041225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3487 %
|
||
|
||
Double Excitation Contribution : 4.6513 %
|
||
|
||
||T1||/||T2|| : 4.5276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.683277 |
|
||
| 3 7 | 1 1 | 129 | | 0.683277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.061034 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.046827 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.052610 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.046827 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.061034 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.052610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.195293
|
||
|
||
Printed all double excitations greater than 0.043134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5002 %
|
||
|
||
Double Excitation Contribution : 4.4998 %
|
||
|
||
||T1||/||T2|| : 4.6069
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.943148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.077263 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.049286 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.049286 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.063463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
Printed all single excitations greater than 0.195448
|
||
|
||
Printed all double excitations greater than 0.042425
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.939604
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655603 17.839853
|
||
2 0.682965 18.584418
|
||
3 0.939604 25.567918
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.164677808616290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7513 %
|
||
|
||
Double Excitation Contribution : 4.2487 %
|
||
|
||
||T1||/||T2|| : 4.7473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.689469 |
|
||
| 3 7 | 1 1 | 129 | | 0.689469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.061155 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.054032 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.061155 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.054032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.195705
|
||
|
||
Printed all double excitations greater than 0.041225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3487 %
|
||
|
||
Double Excitation Contribution : 4.6513 %
|
||
|
||
||T1||/||T2|| : 4.5276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.683277 |
|
||
| 3 7 | 1 1 | 129 | | 0.683277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.061034 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.046827 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.052610 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.046827 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.061034 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.052610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.195293
|
||
|
||
Printed all double excitations greater than 0.043134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5002 %
|
||
|
||
Double Excitation Contribution : 4.4998 %
|
||
|
||
||T1||/||T2|| : 4.6069
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.943148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.077263 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.049286 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.049286 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.063463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
Printed all single excitations greater than 0.195448
|
||
|
||
Printed all double excitations greater than 0.042425
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.682965
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655248 17.830199
|
||
2 0.682513 18.572120
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.682513
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655247 17.830176
|
||
2 0.682512 18.572091
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.421769709937848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8235 %
|
||
|
||
Double Excitation Contribution : 4.1765 %
|
||
|
||
||T1||/||T2|| : 4.7899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.689732 |
|
||
| 3 7 | 1 1 | 129 | | 0.689732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.060435 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.053292 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.060435 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.053292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.195779
|
||
|
||
Printed all double excitations greater than 0.040873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4385 %
|
||
|
||
Double Excitation Contribution : 4.5615 %
|
||
|
||
||T1||/||T2|| : 4.5741
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.683629 |
|
||
| 3 7 | 1 1 | 129 | | 0.683629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.060232 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.046031 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.051791 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.046031 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.060232 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.051791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.195385
|
||
|
||
Printed all double excitations greater than 0.042715
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.655247
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655213 17.829240
|
||
|
||
Converged root to diff. 0.000034 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.449068993243060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8305 %
|
||
|
||
Double Excitation Contribution : 4.1695 %
|
||
|
||
||T1||/||T2|| : 4.7941
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.689758 |
|
||
| 3 7 | 1 1 | 129 | | 0.689758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.060360 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.053224 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.060360 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.053224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.195786
|
||
|
||
Printed all double excitations greater than 0.040839
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.882905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6242928003 16.9878712480
|
||
2 0.6447725555 17.5451537346
|
||
3 0.8833908822 24.0382887031
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.479988717368428
|
||
@@ 5 2 -198.459508962193667
|
||
@@ 5 3 -198.220890635453316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4193 % / 0.7980 %
|
||
|
||
||T1||/||T2|| : 9.0084
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.694293 |
|
||
| 3 7 | 1 1 | 129 | | 0.694293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023704 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.023704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198779
|
||
|
||
|
||
Printed all double excitations greater than 0.022066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3648 % / 0.9790 %
|
||
|
||
||T1||/||T2|| : 8.5686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.698506 |
|
||
| 3 7 | 1 1 | 129 | | -0.698506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.023858 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.024295 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.023858 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.024295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198652
|
||
|
||
|
||
Printed all double excitations greater than 0.023184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3312 % / 0.8351 %
|
||
|
||
||T1||/||T2|| : 9.2056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.870214 |
|
||
| 5 1 | 2 2 | 30 | | 0.443812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.026178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.198830
|
||
|
||
|
||
Printed all double excitations greater than 0.021599
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.883391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.624295 16.987920
|
||
2 0.644774 17.545203
|
||
3 0.883392 24.038313
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.220889740281734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4193 % / 0.7980 %
|
||
|
||
||T1||/||T2|| : 9.0084
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.694293 |
|
||
| 3 7 | 1 1 | 129 | | 0.694293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023704 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.023704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198779
|
||
|
||
|
||
Printed all double excitations greater than 0.022066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3648 % / 0.9790 %
|
||
|
||
||T1||/||T2|| : 8.5686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.698506 |
|
||
| 3 7 | 1 1 | 129 | | -0.698506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.023858 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.024295 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.023858 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.024295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198652
|
||
|
||
|
||
Printed all double excitations greater than 0.023184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3312 % / 0.8351 %
|
||
|
||
||T1||/||T2|| : 9.2056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.870214 |
|
||
| 5 1 | 2 2 | 30 | | 0.443812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.026178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.198830
|
||
|
||
|
||
Printed all double excitations greater than 0.021599
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.644774
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.623895 16.977034
|
||
2 0.644413 17.535381
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.644413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.623893 16.977003
|
||
2 0.644412 17.535350
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.459869254670906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4122 % / 0.7860 %
|
||
|
||
||T1||/||T2|| : 9.0808
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.694362 |
|
||
| 3 7 | 1 1 | 129 | | 0.694362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023326 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.023326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198798
|
||
|
||
|
||
Printed all double excitations greater than 0.021892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6777 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3589 % / 0.9633 %
|
||
|
||
||T1||/||T2|| : 8.6388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.698586 |
|
||
| 3 7 | 1 1 | 129 | | -0.698586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.023534 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023900 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.023534 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.023900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198673
|
||
|
||
|
||
Printed all double excitations greater than 0.022998
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.623893
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.623868 16.976317
|
||
|
||
Converged root to diff. 0.000025 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.480413338230449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8033 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4116 % / 0.7851 %
|
||
|
||
||T1||/||T2|| : 9.0864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.694367 |
|
||
| 3 7 | 1 1 | 129 | | 0.694367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023302 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.023302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198800
|
||
|
||
|
||
Printed all double excitations greater than 0.021879
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.938634
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5677938102 15.4504555218
|
||
2 0.7396593083 20.1271536237
|
||
3 0.9358607716 25.4660670234
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.536487707437232
|
||
@@ 6 2 -198.364622209313012
|
||
@@ 6 3 -198.168420746039118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5209 %
|
||
|
||
Double Excitation Contribution : 4.4791 %
|
||
|
||
||T1||/||T2|| : 4.6180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.960986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.054292 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.044648 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.074581 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.058045 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.043583 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.050276 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.044058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.195470
|
||
|
||
Printed all double excitations greater than 0.042328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2738 %
|
||
|
||
Double Excitation Contribution : 4.7262 %
|
||
|
||
||T1||/||T2|| : 4.4898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.953813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.052051 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.075890 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.062177 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.050750 |
|
||
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.044007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.195217
|
||
|
||
Printed all double excitations greater than 0.043480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4105 %
|
||
|
||
Double Excitation Contribution : 7.5895 %
|
||
|
||
||T1||/||T2|| : 3.4894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.876874 |
|
||
| 5 2 | 2 1 | 32 | | 0.345257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.100886 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.096413 |
|
||
| 5 5 1 6 | 6 13 2 1 | 34 93 | 13190 | -0.055158 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.067270 |
|
||
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | 0.056442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.192261
|
||
|
||
Printed all double excitations greater than 0.055098
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.935861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.567788 15.450287
|
||
2 0.739653 20.126981
|
||
3 0.935859 25.466028
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.168422175419238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5209 %
|
||
|
||
Double Excitation Contribution : 4.4791 %
|
||
|
||
||T1||/||T2|| : 4.6180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.960986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.054292 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.044648 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.074581 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.058045 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.043583 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.050276 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.044058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.195470
|
||
|
||
Printed all double excitations greater than 0.042328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2738 %
|
||
|
||
Double Excitation Contribution : 4.7262 %
|
||
|
||
||T1||/||T2|| : 4.4898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.953813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.052051 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.075890 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.062177 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.050750 |
|
||
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.044007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.195217
|
||
|
||
Printed all double excitations greater than 0.043480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4105 %
|
||
|
||
Double Excitation Contribution : 7.5895 %
|
||
|
||
||T1||/||T2|| : 3.4894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.876875 |
|
||
| 5 2 | 2 1 | 32 | | 0.345256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.100886 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.096413 |
|
||
| 5 5 1 6 | 6 13 2 1 | 34 93 | 13190 | -0.055158 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.067270 |
|
||
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | 0.056442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.192261
|
||
|
||
Printed all double excitations greater than 0.055098
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.739653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.567516 15.442895
|
||
2 0.739387 20.119753
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.739387
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.567515 15.442880
|
||
2 0.739387 20.119739
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.364894701901477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5829 %
|
||
|
||
Double Excitation Contribution : 4.4171 %
|
||
|
||
||T1||/||T2|| : 4.6518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.961287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.054081 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.044226 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.073602 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.057097 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.043088 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.049757 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.043506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.195533
|
||
|
||
Printed all double excitations greater than 0.042034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3436 %
|
||
|
||
Double Excitation Contribution : 4.6564 %
|
||
|
||
||T1||/||T2|| : 4.5250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.954150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.051873 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.074938 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.061221 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.050222 |
|
||
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.043470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.195288
|
||
|
||
Printed all double excitations greater than 0.043158
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.567515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.567314 15.437391
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.567314
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.567313 15.437381
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.536968173264796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6303 %
|
||
|
||
Double Excitation Contribution : 4.3697 %
|
||
|
||
||T1||/||T2|| : 4.6781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.961524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.053913 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.043902 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.072856 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.056377 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.042710 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.049362 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.043088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.195582
|
||
|
||
Printed all double excitations greater than 0.041808
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.902448
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5546848066 15.0937413872
|
||
2 0.7366326972 20.0447953458
|
||
3 0.9000761905 24.4923190373
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.549596711075964
|
||
@@ 6 2 -198.367648820428485
|
||
@@ 6 3 -198.204205327176453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3929 % / 0.9983 %
|
||
|
||
||T1||/||T2|| : 8.4192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.977539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.027332 |
|
||
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.024740 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.033230 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.029669 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.027077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198604
|
||
|
||
|
||
Printed all double excitations greater than 0.023589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4841 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4103 % / 1.1056 %
|
||
|
||
||T1||/||T2|| : 8.0601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.972160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.026626 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.036114 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.026727 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.031630 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.026718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198478
|
||
|
||
|
||
Printed all double excitations greater than 0.024625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5128 % / 1.7097 %
|
||
|
||
||T1||/||T2|| : 6.6328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.845538 |
|
||
| 5 2 | 2 1 | 32 | | 0.459169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | -0.032163 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.049539 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.044142 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.033648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.197765
|
||
|
||
|
||
Printed all double excitations greater than 0.029816
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.900076
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.554675 15.093486
|
||
2 0.736623 20.044531
|
||
3 0.900070 24.492159
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.204211208692755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3929 % / 0.9983 %
|
||
|
||
||T1||/||T2|| : 8.4192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.977540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.027332 |
|
||
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.024740 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.033230 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.029669 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.027077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198604
|
||
|
||
|
||
Printed all double excitations greater than 0.023589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4841 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4103 % / 1.1056 %
|
||
|
||
||T1||/||T2|| : 8.0601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.972160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.026626 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.036114 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.026727 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.031630 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.026718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198478
|
||
|
||
|
||
Printed all double excitations greater than 0.024625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5128 % / 1.7097 %
|
||
|
||
||T1||/||T2|| : 6.6328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.845538 |
|
||
| 5 2 | 2 1 | 32 | | 0.459169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | -0.032162 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.049539 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.044142 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.033648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.197765
|
||
|
||
|
||
Printed all double excitations greater than 0.029816
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.736623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.554416 15.086421
|
||
2 0.736378 20.037857
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.736378
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.554415 15.086397
|
||
2 0.736377 20.037832
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.367904726594588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3883 % / 0.9865 %
|
||
|
||
||T1||/||T2|| : 8.4698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.977615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.027243 |
|
||
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.024647 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.032838 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.029283 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.026833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198620
|
||
|
||
|
||
Printed all double excitations greater than 0.023450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4050 % / 1.0919 %
|
||
|
||
||T1||/||T2|| : 8.1122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.972246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.026548 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.035712 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.026339 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.031237 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.026487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.198498
|
||
|
||
|
||
Printed all double excitations greater than 0.024469
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.554415
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.554162 15.079529
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.554162
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.554162 15.079507
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.550119830226834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3838 % / 0.9750 %
|
||
|
||
||T1||/||T2|| : 8.5204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.977692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.027152 |
|
||
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.024552 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.032458 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.028908 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.026594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198637
|
||
|
||
|
||
Printed all double excitations greater than 0.023313
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.938634
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5677938102 15.4504555218
|
||
2 0.7396593083 20.1271536237
|
||
3 0.9358607716 25.4660670234
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.536487707437175
|
||
@@ 7 2 -198.364622209312955
|
||
@@ 7 3 -198.168420746039118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5209 %
|
||
|
||
Double Excitation Contribution : 4.4791 %
|
||
|
||
||T1||/||T2|| : 4.6180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.960986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.054292 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.044648 |
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.043583 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.074581 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.044058 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.050276 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.058045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.195470
|
||
|
||
Printed all double excitations greater than 0.042328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2738 %
|
||
|
||
Double Excitation Contribution : 4.7262 %
|
||
|
||
||T1||/||T2|| : 4.4898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.953813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.052051 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.062177 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.075890 |
|
||
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.044007 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.050750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.195217
|
||
|
||
Printed all double excitations greater than 0.043480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4105 %
|
||
|
||
Double Excitation Contribution : 7.5895 %
|
||
|
||
||T1||/||T2|| : 3.4894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.876874 |
|
||
| 5 3 | 2 1 | 40 | | 0.345257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.100886 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.067270 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.096413 |
|
||
| 6 5 2 7 | 10 17 1 1 | 66 105 | 14938 | -0.055158 |
|
||
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | 0.056442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.192261
|
||
|
||
Printed all double excitations greater than 0.055098
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.935861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.567788 15.450287
|
||
2 0.739653 20.126981
|
||
3 0.935859 25.466028
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.168422175419238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5209 %
|
||
|
||
Double Excitation Contribution : 4.4791 %
|
||
|
||
||T1||/||T2|| : 4.6180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.960986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.054292 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.044648 |
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.043583 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.074581 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.044058 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.050276 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.058045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.195470
|
||
|
||
Printed all double excitations greater than 0.042328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2738 %
|
||
|
||
Double Excitation Contribution : 4.7262 %
|
||
|
||
||T1||/||T2|| : 4.4898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.953813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.052051 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.062177 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.075890 |
|
||
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.044007 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.050750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.195217
|
||
|
||
Printed all double excitations greater than 0.043480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4105 %
|
||
|
||
Double Excitation Contribution : 7.5895 %
|
||
|
||
||T1||/||T2|| : 3.4894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.876875 |
|
||
| 5 3 | 2 1 | 40 | | 0.345256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.100886 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.067270 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.096413 |
|
||
| 6 5 2 7 | 10 17 1 1 | 66 105 | 14938 | -0.055158 |
|
||
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | 0.056442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.192261
|
||
|
||
Printed all double excitations greater than 0.055098
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.739653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.567516 15.442895
|
||
2 0.739387 20.119753
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.739387
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.567515 15.442880
|
||
2 0.739387 20.119739
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.364894701901420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5829 %
|
||
|
||
Double Excitation Contribution : 4.4171 %
|
||
|
||
||T1||/||T2|| : 4.6518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.961287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.054081 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.044226 |
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.043088 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.073602 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.043506 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.049757 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.057097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.195533
|
||
|
||
Printed all double excitations greater than 0.042034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3436 %
|
||
|
||
Double Excitation Contribution : 4.6564 %
|
||
|
||
||T1||/||T2|| : 4.5250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.954150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.051873 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.061221 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.074938 |
|
||
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.043470 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.050222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.195288
|
||
|
||
Printed all double excitations greater than 0.043158
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.567515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.567314 15.437391
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.567314
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.567313 15.437381
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.536968173264768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6303 %
|
||
|
||
Double Excitation Contribution : 4.3697 %
|
||
|
||
||T1||/||T2|| : 4.6781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.961524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.053913 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.043902 |
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.042710 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.072856 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.043088 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.049362 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.056377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.195582
|
||
|
||
Printed all double excitations greater than 0.041808
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.902448
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5546848066 15.0937413872
|
||
2 0.7366326972 20.0447953458
|
||
3 0.9000761905 24.4923190373
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.549596711075935
|
||
@@ 7 2 -198.367648820428457
|
||
@@ 7 3 -198.204205327176453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3929 % / 0.9983 %
|
||
|
||
||T1||/||T2|| : 8.4192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.977539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.027332 |
|
||
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.024740 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.033230 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.027077 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.029669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198604
|
||
|
||
|
||
Printed all double excitations greater than 0.023589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4841 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4103 % / 1.1056 %
|
||
|
||
||T1||/||T2|| : 8.0601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.972160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.026626 |
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.026727 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.031630 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.036114 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.026718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198478
|
||
|
||
|
||
Printed all double excitations greater than 0.024625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5128 % / 1.7097 %
|
||
|
||
||T1||/||T2|| : 6.6328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.845538 |
|
||
| 5 3 | 2 1 | 40 | | 0.459169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | -0.032163 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.049539 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.033648 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.044142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.197765
|
||
|
||
|
||
Printed all double excitations greater than 0.029816
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.900076
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.554675 15.093486
|
||
2 0.736623 20.044531
|
||
3 0.900070 24.492159
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.204211208692755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3929 % / 0.9983 %
|
||
|
||
||T1||/||T2|| : 8.4192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.977540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.027332 |
|
||
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.024740 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.033230 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.027077 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.029669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198604
|
||
|
||
|
||
Printed all double excitations greater than 0.023589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4841 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4103 % / 1.1056 %
|
||
|
||
||T1||/||T2|| : 8.0601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.972160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.026626 |
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.026727 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.031630 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.036114 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.026718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198478
|
||
|
||
|
||
Printed all double excitations greater than 0.024625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5128 % / 1.7097 %
|
||
|
||
||T1||/||T2|| : 6.6328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.845538 |
|
||
| 5 3 | 2 1 | 40 | | 0.459169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | -0.032162 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.049539 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.033648 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.044142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.197765
|
||
|
||
|
||
Printed all double excitations greater than 0.029816
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.736623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.554416 15.086421
|
||
2 0.736378 20.037857
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.736378
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.554415 15.086397
|
||
2 0.736377 20.037832
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.367904726594560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3883 % / 0.9865 %
|
||
|
||
||T1||/||T2|| : 8.4698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.977615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.027243 |
|
||
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.024647 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.032838 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.026833 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.029283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198620
|
||
|
||
|
||
Printed all double excitations greater than 0.023450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4050 % / 1.0919 %
|
||
|
||
||T1||/||T2|| : 8.1122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.972246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.026548 |
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.026339 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.031237 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.035712 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.026487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.198498
|
||
|
||
|
||
Printed all double excitations greater than 0.024469
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.554415
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.554162 15.079529
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.554162
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.554162 15.079507
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.550119830226777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3838 % / 0.9750 %
|
||
|
||
||T1||/||T2|| : 8.5204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.977692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.027152 |
|
||
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.024552 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.032458 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.026594 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.028908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198637
|
||
|
||
|
||
Printed all double excitations greater than 0.023313
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.245055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6561436941 17.8545781563
|
||
2 0.6597766470 17.9534358330
|
||
3 1.1440129254 31.1301752551
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.448137823580623
|
||
@@ 8 2 -198.444504870700712
|
||
@@ 8 3 -197.960268592219876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6466 %
|
||
|
||
Double Excitation Contribution : 4.3534 %
|
||
|
||
||T1||/||T2|| : 4.6873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.689084 |
|
||
| 3 6 | 1 1 | 55 | | 0.689084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.051105 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.045014 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.051105 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.045014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.195598
|
||
|
||
Printed all double excitations greater than 0.041730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8016 %
|
||
|
||
Double Excitation Contribution : 4.1984 %
|
||
|
||
||T1||/||T2|| : 4.7769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.689482 |
|
||
| 3 6 | 1 1 | 55 | | -0.689482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.050746 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.043779 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.050746 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.043779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.195757
|
||
|
||
Printed all double excitations greater than 0.040980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0580 %
|
||
|
||
Double Excitation Contribution : 99.9420 %
|
||
|
||
||T1||/||T2|| : 0.0241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.010535 |
|
||
| 2 7 | 2 1 | 71 | | 0.006526 |
|
||
| 2 7 | 3 1 | 72 | | -0.007934 |
|
||
| 3 6 | 1 1 | 55 | | 0.010535 |
|
||
| 3 6 | 2 1 | 56 | | 0.006526 |
|
||
| 3 6 | 3 1 | 57 | | -0.007934 |
|
||
| 6 3 | 1 1 | 32 | | 0.008083 |
|
||
| 7 2 | 1 1 | 17 | | 0.008084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.504937 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | 21498 | -0.415307 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.504927 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | 35874 | -0.415303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9249
|
||
|
||
Printed all single excitations greater than 0.004819
|
||
|
||
Printed all double excitations greater than 0.199942
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.144013
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655947 17.849238
|
||
2 0.659572 17.947861
|
||
3 1.149201 31.271360
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.149201
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655961 17.849596
|
||
2 0.659581 17.948121
|
||
3 1.148944 31.264354
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.148944
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655960 17.849578
|
||
2 0.659581 17.948102
|
||
3 1.148957 31.264702
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.955324822856738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6839 %
|
||
|
||
Double Excitation Contribution : 4.3161 %
|
||
|
||
||T1||/||T2|| : 4.7084
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.689222 |
|
||
| 3 6 | 1 1 | 55 | | 0.689222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.050682 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.044596 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.050682 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.044596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.195636
|
||
|
||
Printed all double excitations greater than 0.041550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8365 %
|
||
|
||
Double Excitation Contribution : 4.1635 %
|
||
|
||
||T1||/||T2|| : 4.7977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.689608 |
|
||
| 3 6 | 1 1 | 55 | | -0.689608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.050342 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.043377 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.050342 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.043377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195792
|
||
|
||
Printed all double excitations greater than 0.040809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0603 %
|
||
|
||
Double Excitation Contribution : 99.9397 %
|
||
|
||
||T1||/||T2|| : 0.0246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.010621 |
|
||
| 2 7 | 2 1 | 71 | | 0.006546 |
|
||
| 2 7 | 3 1 | 72 | | -0.008010 |
|
||
| 3 6 | 1 1 | 55 | | 0.010621 |
|
||
| 3 6 | 2 1 | 56 | | 0.006546 |
|
||
| 3 6 | 3 1 | 57 | | -0.008010 |
|
||
| 6 3 | 1 1 | 32 | | 0.008543 |
|
||
| 7 2 | 1 1 | 17 | | 0.008543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.501233 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | 21498 | -0.419400 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.501226 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | 35874 | -0.419396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9246
|
||
|
||
Printed all single excitations greater than 0.004910
|
||
|
||
Printed all double excitations greater than 0.199940
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.659581
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655219 17.829410
|
||
2 0.658811 17.927165
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.658811
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655217 17.829371
|
||
2 0.658810 17.927125
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.445471788049616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8295 %
|
||
|
||
Double Excitation Contribution : 4.1705 %
|
||
|
||
||T1||/||T2|| : 4.7935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.689754 |
|
||
| 3 6 | 1 1 | 55 | | 0.689754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.049046 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.042984 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.049046 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.042984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195785
|
||
|
||
Printed all double excitations greater than 0.040844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9810 %
|
||
|
||
Double Excitation Contribution : 4.0190 %
|
||
|
||
||T1||/||T2|| : 4.8869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.690136 |
|
||
| 3 6 | 1 1 | 55 | | -0.690136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.048687 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.041741 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.048687 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.041741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.195940
|
||
|
||
Printed all double excitations greater than 0.040095
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.655217
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655211 17.829191
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.449070788646821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8295 %
|
||
|
||
Double Excitation Contribution : 4.1705 %
|
||
|
||
||T1||/||T2|| : 4.7935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.689754 |
|
||
| 3 6 | 1 1 | 55 | | 0.689754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.049046 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.042984 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.049046 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.042984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195785
|
||
|
||
Printed all double excitations greater than 0.040844
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.237574
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6454545624 17.5637120884
|
||
2 0.6605447346 17.9743365623
|
||
3 1.0788869268 29.3580066837
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.458826955221326
|
||
@@ 8 2 -198.443736783005932
|
||
@@ 8 3 -198.025394590871571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3755 % / 1.0079 %
|
||
|
||
||T1||/||T2|| : 8.4429
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.698359 |
|
||
| 3 6 | 1 1 | 55 | | 0.698359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.024842 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.024842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198612
|
||
|
||
|
||
Printed all double excitations greater than 0.023524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5173 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4072 % / 1.0755 %
|
||
|
||
||T1||/||T2|| : 8.1512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.699191 |
|
||
| 3 6 | 1 1 | 55 | | -0.699191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.025170 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.025170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198512
|
||
|
||
|
||
Printed all double excitations greater than 0.024354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0311 %
|
||
|
||
Double Excitation Contribution (+/-): 30.9800 % / 68.9889 %
|
||
|
||
||T1||/||T2|| : 0.0176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.006139 |
|
||
| 2 7 | 3 1 | 72 | | 0.006608 |
|
||
| 3 6 | 1 1 | 55 | | 0.006139 |
|
||
| 3 6 | 3 1 | 57 | | -0.006608 |
|
||
| 6 3 | 1 1 | 32 | | -0.006416 |
|
||
| 7 2 | 1 1 | 17 | | 0.006416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.406450 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.410217 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | 0.330201 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.360085 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | -0.410218 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.360085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9329
|
||
|
||
|
||
Printed all single excitations greater than 0.003526
|
||
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.078887
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.645121 17.554629
|
||
2 0.660233 17.965845
|
||
3 1.087448 29.590963
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.087448
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.645157 17.555618
|
||
2 0.660270 17.966850
|
||
3 1.087010 29.579058
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.087010
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.645155 17.555568
|
||
2 0.660268 17.966799
|
||
3 1.087033 29.579667
|
||
|
||
Converged root to diff. -0.000022 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.017248737325900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6356 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3704 % / 0.9940 %
|
||
|
||
||T1||/||T2|| : 8.5024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.698430 |
|
||
| 3 6 | 1 1 | 55 | | 0.698430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.024516 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.024516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198631
|
||
|
||
|
||
Printed all double excitations greater than 0.023362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5382 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4013 % / 1.0605 %
|
||
|
||
||T1||/||T2|| : 8.2104
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.699269 |
|
||
| 3 6 | 1 1 | 55 | | -0.699269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.024834 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.024834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198533
|
||
|
||
|
||
Printed all double excitations greater than 0.024181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0338 %
|
||
|
||
Double Excitation Contribution (+/-): 30.5924 % / 69.3739 %
|
||
|
||
||T1||/||T2|| : 0.0184
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.006403 |
|
||
| 2 7 | 3 1 | 72 | | 0.006729 |
|
||
| 3 6 | 1 1 | 55 | | 0.006403 |
|
||
| 3 6 | 3 1 | 57 | | -0.006729 |
|
||
| 6 3 | 1 1 | 32 | | -0.006923 |
|
||
| 7 2 | 1 1 | 17 | | 0.006923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.397983 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.406784 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | 0.334054 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.365792 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | -0.406784 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.365792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9321
|
||
|
||
|
||
Printed all single excitations greater than 0.003675
|
||
|
||
|
||
Printed all double excitations greater than 0.199966
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.660268
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644438 17.536048
|
||
2 0.659596 17.948526
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.659596
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644436 17.535989
|
||
2 0.659594 17.948465
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.444687529368593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3593 % / 0.9642 %
|
||
|
||
||T1||/||T2|| : 8.6347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.698580 |
|
||
| 3 6 | 1 1 | 55 | | 0.698580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.023821 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.023821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.198672
|
||
|
||
|
||
Printed all double excitations greater than 0.023009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3884 % / 1.0283 %
|
||
|
||
||T1||/||T2|| : 8.3419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.699435 |
|
||
| 3 6 | 1 1 | 55 | | -0.699435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.024115 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.024115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198578
|
||
|
||
|
||
Printed all double excitations greater than 0.023805
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.644436
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644417 17.535483
|
||
|
||
Converged root to diff. 0.000019 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.459864372770426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6777 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3589 % / 0.9633 %
|
||
|
||
||T1||/||T2|| : 8.6387
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.698585 |
|
||
| 3 6 | 1 1 | 55 | | 0.698585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.023804 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.023804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.198673
|
||
|
||
|
||
Printed all double excitations greater than 0.022998
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.5537679839
|
||
Total MP2 energy: -199.0869065922
|
||
Total CC2 energy: -199.0896304012
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8180282 | 22.25968 | 179536.445 | 96.94 |
|
||
| ^1Ag | 2 | 0.8765415 | 23.85191 | 192378.623 | 96.15 |
|
||
| ^1Ag | 3 | 1.0023304 | 27.27480 | 219986.096 | 96.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7802849 | 21.23263 | 171252.730 | 99.03 |
|
||
| ^3Ag | 2 | 0.8037212 | 21.87037 | 176396.403 | 98.87 |
|
||
| ^3Ag | 3 | 0.9595367 | 26.11032 | 210593.952 | 98.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5169930 | 14.06809 | 113466.840 | 96.72 |
|
||
| ^1B3u | 2 | 0.7510516 | 20.43715 | 164836.770 | 97.10 |
|
||
| ^1B3u | 3 | 0.9848038 | 26.79788 | 216139.459 | 95.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4786764 | 13.02545 | 105057.324 | 98.96 |
|
||
| ^3B3u | 2 | 0.7118445 | 19.37027 | 156231.814 | 98.95 |
|
||
| ^3B3u | 3 | 0.9616282 | 26.16724 | 211052.998 | 98.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5169930 | 14.06809 | 113466.840 | 96.72 |
|
||
| ^1B2u | 2 | 0.7510516 | 20.43715 | 164836.770 | 97.10 |
|
||
| ^1B2u | 3 | 0.9848038 | 26.79788 | 216139.459 | 95.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4786764 | 13.02545 | 105057.324 | 98.96 |
|
||
| ^3B2u | 2 | 0.7118445 | 19.37027 | 156231.814 | 98.95 |
|
||
| ^3B2u | 3 | 0.9616282 | 26.16724 | 211052.998 | 98.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8178663 | 22.25527 | 179500.895 | 96.67 |
|
||
| ^1B1g | 2 | 0.8180285 | 22.25969 | 179536.513 | 96.48 |
|
||
| ^1B1g | 3 | 1.0655889 | 28.99615 | 233869.723 | 95.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8037215 | 21.87037 | 176396.477 | 98.87 |
|
||
| ^3B1g | 2 | 0.8183622 | 22.26877 | 179609.742 | 98.77 |
|
||
| ^3B1g | 3 | 1.0579636 | 28.78865 | 232196.161 | 98.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6476438 | 17.62329 | 142141.391 | 96.61 |
|
||
| ^1B1u | 2 | 0.6703997 | 18.24250 | 147135.734 | 96.20 |
|
||
| ^1B1u | 3 | 0.9337084 | 25.40750 | 204925.310 | 96.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6170949 | 16.79201 | 135436.682 | 98.95 |
|
||
| ^3B1u | 2 | 0.6368510 | 17.32960 | 139772.647 | 98.85 |
|
||
| ^3B1u | 3 | 0.8826167 | 24.01722 | 193711.968 | 99.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5605985 | 15.25466 | 123037.154 | 96.51 |
|
||
| ^1B2g | 2 | 0.7312294 | 19.89776 | 160486.305 | 96.32 |
|
||
| ^1B2g | 3 | 0.9337340 | 25.40820 | 204930.932 | 95.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5473501 | 14.89415 | 120129.461 | 98.83 |
|
||
| ^3B2g | 2 | 0.7283549 | 19.81955 | 159855.425 | 98.73 |
|
||
| ^3B2g | 3 | 0.8996366 | 24.48036 | 197447.408 | 98.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5605985 | 15.25466 | 123037.154 | 96.51 |
|
||
| ^1B3g | 2 | 0.7312294 | 19.89776 | 160486.305 | 96.32 |
|
||
| ^1B3g | 3 | 0.9337340 | 25.40820 | 204930.932 | 95.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5473501 | 14.89415 | 120129.461 | 98.83 |
|
||
| ^3B3g | 2 | 0.7283549 | 19.81955 | 159855.425 | 98.73 |
|
||
| ^3B3g | 3 | 0.8996366 | 24.48036 | 197447.408 | 98.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6476433 | 17.62327 | 142141.280 | 96.61 |
|
||
| ^1Au | 2 | 0.6509129 | 17.71224 | 142858.862 | 96.71 |
|
||
| ^1Au | 3 | 1.2368278 | 33.65580 | 271452.334 | 95.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6368511 | 17.32960 | 139772.664 | 98.85 |
|
||
| ^3Au | 2 | 0.6517921 | 17.73617 | 143051.835 | 98.77 |
|
||
| ^3Au | 3 | 1.2297906 | 33.46430 | 269907.835 | 98.23 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.2716021587
|
||
2 ^1Ag -198.2130888935
|
||
3 ^1Ag -198.0872999894
|
||
1 ^3Ag -198.3093455438
|
||
2 ^3Ag -198.2859092441
|
||
3 ^3Ag -198.1300937434
|
||
1 ^1B3u -198.5726374352
|
||
2 ^1B3u -198.3385788063
|
||
3 ^1B3u -198.1048265537
|
||
1 ^3B3u -198.6109540075
|
||
2 ^3B3u -198.3777858717
|
||
3 ^3B3u -198.1280021787
|
||
1 ^1B2u -198.5726374352
|
||
2 ^1B2u -198.3385788063
|
||
3 ^1B2u -198.1048265537
|
||
1 ^3B2u -198.6109540075
|
||
2 ^3B2u -198.3777858717
|
||
3 ^3B2u -198.1280021787
|
||
1 ^1B1g -198.2717641372
|
||
2 ^1B1g -198.2716018513
|
||
3 ^1B1g -198.0240415290
|
||
1 ^3B1g -198.2859089089
|
||
2 ^3B1g -198.2712681951
|
||
3 ^3B1g -198.0316668369
|
||
1 ^1B1u -198.4419865662
|
||
2 ^1B1u -198.4192306642
|
||
3 ^1B1u -198.1559219796
|
||
1 ^3B1u -198.4725354669
|
||
2 ^3B1u -198.4527793583
|
||
3 ^3B1u -198.2070137238
|
||
1 ^1B2g -198.5290318757
|
||
2 ^1B2g -198.3584009867
|
||
3 ^1B2g -198.1558963621
|
||
1 ^3B2g -198.5422803004
|
||
2 ^3B2g -198.3612754843
|
||
3 ^3B2g -198.1899938062
|
||
1 ^1B3g -198.5290318757
|
||
2 ^1B3g -198.3584009867
|
||
3 ^1B3g -198.1558963621
|
||
1 ^3B3g -198.5422803004
|
||
2 ^3B3g -198.3612754843
|
||
3 ^3B3g -198.1899938062
|
||
1 ^1Au -198.4419870720
|
||
2 ^1Au -198.4387175250
|
||
3 ^1Au -197.8528025527
|
||
1 ^3Au -198.4527792808
|
||
2 ^3Au -198.4378382754
|
||
3 ^3Au -197.8598398080
|
||
|
||
|
||
Total SCF energy: -198.5537679839
|
||
Total RSTAR energy: -199.0896304012
|
||
Total CCSD energy: -199.0905467941
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8236417 | 22.41243 | 180768.462 | 96.94 |
|
||
| ^1Ag | 2 | 0.8893205 | 24.19964 | 195183.277 | 96.41 |
|
||
| ^1Ag | 3 | 1.0079313 | 27.42721 | 221215.353 | 96.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7841534 | 21.33790 | 172101.783 | 99.14 |
|
||
| ^3Ag | 2 | 0.8091790 | 22.01888 | 177594.271 | 98.99 |
|
||
| ^3Ag | 3 | 0.9629181 | 26.20233 | 211336.097 | 98.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5235823 | 14.24740 | 114913.026 | 96.82 |
|
||
| ^1B3u | 2 | 0.7532245 | 20.49628 | 165313.666 | 96.83 |
|
||
| ^1B3u | 3 | 0.9918054 | 26.98840 | 217676.116 | 95.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4824124 | 13.12711 | 105877.281 | 99.03 |
|
||
| ^3B3u | 2 | 0.7135578 | 19.41690 | 156607.841 | 98.93 |
|
||
| ^3B3u | 3 | 0.9662862 | 26.29399 | 212075.308 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5235823 | 14.24740 | 114913.026 | 96.82 |
|
||
| ^1B2u | 2 | 0.7532245 | 20.49628 | 165313.666 | 96.83 |
|
||
| ^1B2u | 3 | 0.9918054 | 26.98840 | 217676.116 | 95.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4824124 | 13.12711 | 105877.281 | 99.03 |
|
||
| ^3B2u | 2 | 0.7135578 | 19.41690 | 156607.841 | 98.93 |
|
||
| ^3B2u | 3 | 0.9662862 | 26.29399 | 212075.308 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8236415 | 22.41243 | 180768.419 | 96.49 |
|
||
| ^1B1g | 2 | 0.8241202 | 22.42545 | 180873.472 | 96.79 |
|
||
| ^1B1g | 3 | 1.0731140 | 29.20092 | 235521.308 | 94.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8091808 | 22.01893 | 177594.650 | 98.99 |
|
||
| ^3B1g | 2 | 0.8239333 | 22.42037 | 180832.456 | 98.88 |
|
||
| ^3B1g | 3 | 1.0661585 | 29.01165 | 233994.741 | 98.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6535191 | 17.78316 | 143430.872 | 96.68 |
|
||
| ^1B1u | 2 | 0.6808744 | 18.52753 | 149434.650 | 96.45 |
|
||
| ^1B1u | 3 | 0.9397904 | 25.57300 | 206260.143 | 96.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6211035 | 16.90109 | 136316.458 | 99.05 |
|
||
| ^3B1u | 2 | 0.6422868 | 17.47751 | 140965.664 | 98.96 |
|
||
| ^3B1u | 3 | 0.8829047 | 24.02506 | 193775.178 | 99.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5664979 | 15.41519 | 124331.921 | 96.53 |
|
||
| ^1B2g | 2 | 0.7380934 | 20.08454 | 161992.781 | 96.40 |
|
||
| ^1B2g | 3 | 0.9386340 | 25.54153 | 206006.343 | 94.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5525700 | 15.03619 | 121275.095 | 98.93 |
|
||
| ^3B2g | 2 | 0.7344302 | 19.98486 | 161188.804 | 98.85 |
|
||
| ^3B2g | 3 | 0.9024483 | 24.55687 | 198064.500 | 98.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5664979 | 15.41519 | 124331.921 | 96.53 |
|
||
| ^1B3g | 2 | 0.7380934 | 20.08454 | 161992.781 | 96.40 |
|
||
| ^1B3g | 3 | 0.9386340 | 25.54153 | 206006.343 | 94.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5525700 | 15.03619 | 121275.095 | 98.93 |
|
||
| ^3B3g | 2 | 0.7344302 | 19.98486 | 161188.804 | 98.85 |
|
||
| ^3B3g | 3 | 0.9024483 | 24.55687 | 198064.500 | 98.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6535198 | 17.78318 | 143431.007 | 96.68 |
|
||
| ^1Au | 2 | 0.6570403 | 17.87898 | 144203.684 | 96.82 |
|
||
| ^1Au | 3 | 1.2450554 | 33.87968 | 273258.062 | 94.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6422876 | 17.47753 | 140965.827 | 98.96 |
|
||
| ^3Au | 2 | 0.6577199 | 17.89747 | 144352.838 | 98.89 |
|
||
| ^3Au | 3 | 1.2375740 | 33.67610 | 271616.087 | 98.33 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.2669050718
|
||
2 ^1Ag -198.2012263416
|
||
3 ^1Ag -198.0826154737
|
||
1 ^3Ag -198.3063933676
|
||
2 ^3Ag -198.2813677482
|
||
3 ^3Ag -198.1276286747
|
||
1 ^1B3u -198.5669645197
|
||
2 ^1B3u -198.3373223018
|
||
3 ^1B3u -198.0987414257
|
||
1 ^3B3u -198.6081344021
|
||
2 ^3B3u -198.3769889629
|
||
3 ^3B3u -198.1242605837
|
||
1 ^1B2u -198.5669645197
|
||
2 ^1B2u -198.3373223018
|
||
3 ^1B2u -198.0987414257
|
||
1 ^3B2u -198.6081344021
|
||
2 ^3B2u -198.3769889629
|
||
3 ^3B2u -198.1242605837
|
||
1 ^1B1g -198.2669052682
|
||
2 ^1B1g -198.2664266111
|
||
3 ^1B1g -198.0174327445
|
||
1 ^3B1g -198.2813660225
|
||
2 ^3B1g -198.2666134938
|
||
3 ^3B1g -198.0243882968
|
||
1 ^1B1u -198.4370276491
|
||
2 ^1B1u -198.4096724231
|
||
3 ^1B1u -198.1507564234
|
||
1 ^3B1u -198.4694433061
|
||
2 ^3B1u -198.4482599642
|
||
3 ^3B1u -198.2076421132
|
||
1 ^1B2g -198.5240488749
|
||
2 ^1B2g -198.3524533664
|
||
3 ^1B2g -198.1519128238
|
||
1 ^3B2g -198.5379767969
|
||
2 ^3B2g -198.3561165555
|
||
3 ^3B2g -198.1880985215
|
||
1 ^1B3g -198.5240488749
|
||
2 ^1B3g -198.3524533664
|
||
3 ^1B3g -198.1519128238
|
||
1 ^3B3g -198.5379767969
|
||
2 ^3B3g -198.3561165555
|
||
3 ^3B3g -198.1880985215
|
||
1 ^1Au -198.4370270366
|
||
2 ^1Au -198.4335064578
|
||
3 ^1Au -197.8454914435
|
||
1 ^3Au -198.4482592203
|
||
2 ^3Au -198.4328268631
|
||
3 ^3Au -197.8529728306
|
||
|
||
|
||
Total SCF energy: -198.5537679839
|
||
Total RSTAR energy: -199.0905467941
|
||
Total CC3 energy: -199.1042815177
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8249984 | 22.44935 | 181066.216 | 96.13 |
|
||
| ^1Ag | 2 | 0.8897823 | 24.21221 | 195284.636 | 95.13 |
|
||
| ^1Ag | 3 | 1.0070148 | 27.40227 | 221014.203 | 95.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7871086 | 21.41831 | 172750.362 | 98.92 |
|
||
| ^3Ag | 2 | 0.8113397 | 22.07768 | 178068.482 | 98.73 |
|
||
| ^3Ag | 3 | 0.9634177 | 26.21593 | 211445.732 | 98.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5243915 | 14.26942 | 115090.636 | 96.08 |
|
||
| ^1B3u | 2 | 0.7523279 | 20.47188 | 165116.891 | 96.01 |
|
||
| ^1B3u | 3 | 0.9898812 | 26.93604 | 217253.817 | 92.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4835421 | 13.15785 | 106125.221 | 98.81 |
|
||
| ^3B3u | 2 | 0.7130850 | 19.40403 | 156504.059 | 98.62 |
|
||
| ^3B3u | 3 | 0.9648528 | 26.25498 | 211760.702 | 97.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5243915 | 14.26942 | 115090.636 | 96.08 |
|
||
| ^1B2u | 2 | 0.7523279 | 20.47188 | 165116.891 | 96.01 |
|
||
| ^1B2u | 3 | 0.9898812 | 26.93604 | 217253.817 | 92.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4835421 | 13.15785 | 106125.221 | 98.81 |
|
||
| ^3B2u | 2 | 0.7130850 | 19.40403 | 156504.059 | 98.62 |
|
||
| ^3B2u | 3 | 0.9648528 | 26.25498 | 211760.702 | 97.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8249989 | 22.44936 | 181066.321 | 95.49 |
|
||
| ^1B1g | 2 | 0.8259117 | 22.47420 | 181266.661 | 95.93 |
|
||
| ^1B1g | 3 | 1.0714004 | 29.15429 | 235145.216 | 92.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8113460 | 22.07785 | 178069.868 | 98.73 |
|
||
| ^3B1g | 2 | 0.8256496 | 22.46707 | 181209.149 | 98.55 |
|
||
| ^3B1g | 3 | 1.0505844 | 28.58785 | 230576.614 | 2.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6552125 | 17.82924 | 143802.526 | 95.83 |
|
||
| ^1B1u | 2 | 0.6825118 | 18.57209 | 149794.026 | 95.44 |
|
||
| ^1B1u | 3 | 0.9396037 | 25.56792 | 206219.176 | 95.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6238682 | 16.97632 | 136923.237 | 98.80 |
|
||
| ^3B1u | 2 | 0.6444123 | 17.53535 | 141432.143 | 98.68 |
|
||
| ^3B1u | 3 | 0.8833918 | 24.03831 | 193882.083 | 98.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5673133 | 15.43738 | 124510.886 | 95.63 |
|
||
| ^1B2g | 2 | 0.7393868 | 20.11974 | 162276.647 | 95.34 |
|
||
| ^1B2g | 3 | 0.9358593 | 25.46603 | 205397.382 | 92.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5541617 | 15.07951 | 121624.431 | 98.64 |
|
||
| ^3B2g | 2 | 0.7363768 | 20.03783 | 161616.023 | 98.50 |
|
||
| ^3B2g | 3 | 0.9000703 | 24.49216 | 197542.597 | 97.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5673133 | 15.43738 | 124510.886 | 95.63 |
|
||
| ^1B3g | 2 | 0.7393868 | 20.11974 | 162276.647 | 95.34 |
|
||
| ^1B3g | 3 | 0.9358593 | 25.46603 | 205397.382 | 92.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5541617 | 15.07951 | 121624.431 | 98.64 |
|
||
| ^3B3g | 2 | 0.7363768 | 20.03783 | 161616.023 | 98.50 |
|
||
| ^3B3g | 3 | 0.9000703 | 24.49216 | 197542.597 | 97.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6552107 | 17.82919 | 143802.132 | 95.83 |
|
||
| ^1Au | 2 | 0.6588097 | 17.92712 | 144592.021 | 95.98 |
|
||
| ^1Au | 3 | 1.1489567 | 31.26470 | 252166.845 | 0.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6444171 | 17.53548 | 141433.214 | 98.68 |
|
||
| ^3Au | 2 | 0.6595940 | 17.94847 | 144764.146 | 98.58 |
|
||
| ^3Au | 3 | 1.0870328 | 29.57967 | 238576.117 | 0.03 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.2792831261
|
||
2 ^1Ag -198.2144992374
|
||
3 ^1Ag -198.0972667039
|
||
1 ^3Ag -198.3171729443
|
||
2 ^3Ag -198.2929418091
|
||
3 ^3Ag -198.1408638667
|
||
1 ^1B3u -198.5798899902
|
||
2 ^1B3u -198.3519535978
|
||
3 ^1B3u -198.1144002831
|
||
1 ^3B3u -198.6207394264
|
||
2 ^3B3u -198.3911965506
|
||
3 ^3B3u -198.1394287549
|
||
1 ^1B2u -198.5798899902
|
||
2 ^1B2u -198.3519535978
|
||
3 ^1B2u -198.1144002831
|
||
1 ^3B2u -198.6207394264
|
||
2 ^3B2u -198.3911965506
|
||
3 ^3B2u -198.1394287549
|
||
1 ^1B1g -198.2792826496
|
||
2 ^1B1g -198.2783698309
|
||
3 ^1B1g -198.0328810725
|
||
1 ^3B1g -198.2929354911
|
||
2 ^3B1g -198.2786318760
|
||
3 ^3B1g -198.0536971518
|
||
1 ^1B1u -198.4490689932
|
||
2 ^1B1u -198.4217697099
|
||
3 ^1B1u -198.1646778086
|
||
1 ^3B1u -198.4804133382
|
||
2 ^3B1u -198.4598692547
|
||
3 ^3B1u -198.2208897403
|
||
1 ^1B2g -198.5369681733
|
||
2 ^1B2g -198.3648947019
|
||
3 ^1B2g -198.1684221754
|
||
1 ^3B2g -198.5501198302
|
||
2 ^3B2g -198.3679047266
|
||
3 ^3B2g -198.2042112087
|
||
1 ^1B3g -198.5369681733
|
||
2 ^1B3g -198.3648947019
|
||
3 ^1B3g -198.1684221754
|
||
1 ^3B3g -198.5501198302
|
||
2 ^3B3g -198.3679047266
|
||
3 ^3B3g -198.2042112087
|
||
1 ^1Au -198.4490707886
|
||
2 ^1Au -198.4454717880
|
||
3 ^1Au -197.9553248229
|
||
1 ^3Au -198.4598643728
|
||
2 ^3Au -198.4446875294
|
||
3 ^3Au -198.0172487373
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 86861.938 21799.692
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 02:08:26 2020
|
||
Host name : nazare092.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 24 hours 7 minutes 45 seconds
|
||
Total wall time used in DALTON: 6 hours 3 minutes 21 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 02:08:26 2020
|
||
Host name : nazare092.cluster
|