18833 lines
875 KiB
Plaintext
18833 lines
875 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Sat Jan 25 09:21:50 2020
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Host name : nazare021.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/N2/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
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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/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=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.300
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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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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: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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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7 : 0.00000000 0.00000000 1.15000000 Isotope 1
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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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| 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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|
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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
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 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
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.217108 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.217108
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 10.371733 0.000000 1.000000 0.000000
|
||
IC 10.371733 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 48726.57 MHz ( 1.625344 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 21.304347826087 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N 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 2.37 seconds
|
||
Total CPU time used in HERMIT: 2.56 seconds
|
||
Total wall time used in HERMIT: 0.65 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.687168 -1.319502 -0.499788
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.627453
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.627453
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.684969 -0.827130 -0.259043
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.389947
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.389947
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 09:21:50 2020
|
||
Host name : nazare021.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 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 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.21 seconds
|
||
WALL time used in FORMSUP is 0.21 seconds
|
||
@ 1 -108.677096924 2.62D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012367
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.925342778 4.91D-01 -2.48D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.003558
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.935271961 9.92D-02 -9.93D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.007832
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.936091554 2.17D-02 -8.20D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.007189
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.936137825 3.71D-03 -4.63D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.007379
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.936139461 4.07D-04 -1.64D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.007359
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.936139477 3.14D-05 -1.52D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.007362
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.936139477 4.54D-06 -8.92D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.007362
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.936139477 7.17D-07 -2.39D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.936139476782 7.17D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.72255902 -1.38744791 -0.62191816 0.27636549 0.39799399
|
||
0.76581720 1.10508500 1.25468905 1.66286211 2.49496322
|
||
2.81636574 2.95494909 3.04245053 3.36687045 4.43918286
|
||
6.61923229 6.80676668 7.01295657 7.37288805 8.41596905
|
||
8.77762018 8.94914477 9.03944012
|
||
|
||
2 B3u -0.56780072 0.36161088 1.00241660 1.35867697 2.47271011
|
||
2.60096660 3.15213733 3.51725832 6.68502873 7.14471940
|
||
8.67659954 8.71708991 9.16514725 10.00439533 11.05225075
|
||
25.93512632
|
||
|
||
3 B2u -0.56780072 0.36161088 1.00241660 1.35867697 2.47271011
|
||
2.60096660 3.15213733 3.51725832 6.68502873 7.14471940
|
||
8.67659954 8.71708991 9.16514725 10.00439533 11.05225075
|
||
25.93512632
|
||
|
||
4 B1g 0.76581720 2.49496322 2.95494909 6.80676668 7.01295657
|
||
8.77762018 8.94914477 10.48811271
|
||
|
||
5 B1u -15.72063388 -0.81633032 0.28124357 0.55435914 0.74548644
|
||
1.10628212 1.22590225 1.50734055 2.67287737 3.10391323
|
||
3.18910231 3.29059369 3.53842332 4.67126411 5.62501262
|
||
6.78279767 7.25388061 8.20588240 8.71701989 9.04405492
|
||
9.12191082 9.83380861
|
||
|
||
6 B2g 0.09972709 0.49328310 1.35382904 1.65287863 2.89133235
|
||
3.02449123 3.37644299 4.65582810 7.86450295 7.92985483
|
||
8.73860444 8.87466442 9.62552313 11.54700155 16.62548222
|
||
26.37331675
|
||
|
||
7 B3g 0.09972709 0.49328310 1.35382904 1.65287863 2.89133235
|
||
3.02449123 3.37644299 4.65582810 7.86450295 7.92985483
|
||
8.73860444 8.87466442 9.62552313 11.54700155 16.62548222
|
||
26.37331675
|
||
|
||
8 Au 1.10628212 3.10391323 3.53842332 7.25388061 8.71701989
|
||
9.12191082 9.83380861 11.51364193
|
||
|
||
E(LUMO) : 0.09972709 au (symmetry 7)
|
||
- E(HOMO) : -0.56780072 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.66752782 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.546 0.290
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.936139476782
|
||
@ Nuclear repulsion: 21.304347826087
|
||
@ Electronic energy: -130.240487302869
|
||
|
||
@ Final gradient norm: 0.000000716899
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 09:21:51 2020
|
||
Host name : nazare021.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 25Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7090 -0.0093 0.0025 0.0884 -0.0051 -0.0000 0.1876
|
||
2 N :s 0.0075 0.6381 0.2378 0.0862 -0.0038 -0.0000 1.1309
|
||
3 N :s 0.0008 0.0087 -0.0247 -0.7947 0.1880 0.0000 -1.9028
|
||
4 N :s -0.0054 -0.0612 0.0444 -0.2047 0.1212 0.0000 1.3143
|
||
5 N :s -0.0032 -0.1076 0.1885 3.1851 -0.2888 0.0000 3.5623
|
||
6 N :pz -0.0094 -0.2852 0.6907 -0.1430 -0.1793 0.0000 -0.0435
|
||
7 N :pz 0.0052 0.0024 -0.0070 0.1446 0.6762 -0.0000 -0.4373
|
||
8 N :pz 0.0048 0.0641 -0.0571 -0.6592 -3.1658 -0.0000 2.1904
|
||
9 N :pz 0.0022 0.0564 -0.0605 0.1174 1.7689 0.0000 -1.0086
|
||
10 N :dxx -0.0006 0.0000 0.0015 -0.0306 0.0046 0.0786 -0.0758
|
||
11 N :dyy -0.0006 0.0000 0.0015 -0.0306 0.0046 -0.0786 -0.0758
|
||
12 N :dzz -0.0009 0.0039 -0.0022 -0.0259 -0.0000 -0.0000 -0.0181
|
||
13 N :dxx 0.0008 -0.0066 0.0018 -0.0454 -0.0121 -0.3480 -0.0722
|
||
14 N :dyy 0.0008 -0.0066 0.0018 -0.0454 -0.0121 0.3480 -0.0722
|
||
15 N :dzz 0.0030 0.0135 -0.0188 -0.0884 0.0834 0.0000 -0.3421
|
||
16 N :dxx 0.0003 -0.0005 -0.0103 -0.5865 0.1540 0.3360 -1.3132
|
||
17 N :dyy 0.0003 -0.0005 -0.0103 -0.5865 0.1540 -0.3360 -1.3132
|
||
18 N :dzz 0.0004 0.0105 -0.0199 -0.5941 0.0220 -0.0000 -0.7475
|
||
19 N :fxxz -0.0002 -0.0002 0.0001 0.0055 0.0190 -0.0018 -0.0081
|
||
20 N :fyyz -0.0002 -0.0002 0.0001 0.0055 0.0190 0.0018 -0.0081
|
||
21 N :fzzz -0.0003 -0.0017 0.0012 0.0049 0.0169 -0.0000 -0.0063
|
||
22 N :fxxz -0.0001 -0.0012 -0.0002 0.0662 0.3302 0.0010 -0.2054
|
||
23 N :fyyz -0.0001 -0.0012 -0.0002 0.0662 0.3302 -0.0010 -0.2054
|
||
24 N :fzzz -0.0003 -0.0047 0.0024 0.0712 0.3553 0.0000 -0.2623
|
||
25 N :g500 -0.0001 0.0004 -0.0001 -0.0095 0.0023 0.0331 -0.0250
|
||
26 N :g500 -0.0002 0.0008 -0.0002 -0.0189 0.0047 0.0000 -0.0500
|
||
27 N :g500 -0.0005 0.0002 0.0005 -0.0170 0.0056 0.0334 -0.0380
|
||
28 N :g500 -0.0001 0.0004 -0.0001 -0.0095 0.0023 -0.0331 -0.0250
|
||
29 N :g500 -0.0005 0.0002 0.0005 -0.0170 0.0056 -0.0334 -0.0380
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.1321 0.0723 0.0000 0.2394 -0.0000 -0.3274
|
||
2 N :s -0.7898 0.3367 0.0000 0.6176 -0.0000 -0.7256
|
||
3 N :s 0.8661 -0.5512 0.0000 -3.9782 -0.0000 3.5266
|
||
4 N :s -1.7293 2.8420 -0.0000 5.3886 0.0000 -6.2693
|
||
5 N :s -1.1826 -0.4897 -0.0000 2.6045 0.0000 -1.7066
|
||
6 N :pz -0.4991 -0.4029 -0.0000 -0.0639 0.0000 0.2346
|
||
7 N :pz -1.1942 -2.4998 -0.0000 -0.5675 0.0000 -0.6670
|
||
8 N :pz 5.6411 9.9031 0.0000 3.3936 -0.0000 3.4826
|
||
9 N :pz -1.3153 -0.0406 -0.0000 -0.8746 0.0000 -0.7265
|
||
10 N :dxx 0.0182 0.0162 -0.0887 -0.1323 0.1699 0.1033
|
||
11 N :dyy 0.0182 0.0162 0.0887 -0.1323 -0.1699 0.1033
|
||
12 N :dzz 0.0805 -0.1315 0.0000 -0.0061 -0.0000 0.1943
|
||
13 N :dxx 0.1426 -0.2431 0.5771 0.0400 -1.1747 0.4973
|
||
14 N :dyy 0.1426 -0.2431 -0.5771 0.0400 1.1747 0.4973
|
||
15 N :dzz -0.1710 0.5515 -0.0000 -1.2679 0.0000 -0.3926
|
||
16 N :dxx 0.2729 0.2424 -0.1735 -1.3312 0.2353 0.7363
|
||
17 N :dyy 0.2729 0.2424 0.1735 -1.3312 -0.2353 0.7363
|
||
18 N :dzz 1.1409 -1.2681 0.0000 -0.4892 -0.0000 1.4763
|
||
19 N :fxxz -0.0338 -0.0553 0.0267 -0.0182 0.0178 -0.0331
|
||
20 N :fyyz -0.0338 -0.0553 -0.0267 -0.0182 -0.0178 -0.0331
|
||
21 N :fzzz -0.0229 -0.0818 -0.0000 0.0101 -0.0000 -0.0078
|
||
22 N :fxxz -0.5595 -1.1853 -0.2809 -0.3679 -0.1544 -0.4249
|
||
23 N :fyyz -0.5595 -1.1853 0.2809 -0.3679 0.1544 -0.4249
|
||
24 N :fzzz -0.6582 -1.1362 -0.0000 -0.5322 0.0000 -0.6011
|
||
25 N :g500 0.0043 0.0116 -0.0420 -0.0534 0.0818 0.0263
|
||
26 N :g500 0.0085 0.0231 -0.0000 -0.1067 0.0000 0.0525
|
||
27 N :g500 0.0219 -0.0449 -0.0472 -0.0620 0.0727 0.0914
|
||
28 N :g500 0.0043 0.0116 0.0420 -0.0534 -0.0818 0.0263
|
||
29 N :g500 0.0219 -0.0449 0.0472 -0.0620 -0.0727 0.0914
|
||
30 N :g500 0.0313 -0.0569 0.0000 0.0281 -0.0000 0.0812
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6263 -0.2982 -0.1118 0.7644 -0.0000 0.2948 -0.7169
|
||
2 N :px -0.0080 0.7791 0.3682 2.2681 0.0000 0.1271 2.0753
|
||
3 N :px -0.0197 -3.3960 -1.6432 -9.2926 -0.0000 -0.3410 -9.1390
|
||
4 N :px -0.0086 1.1416 0.2658 0.7832 0.0000 -0.0629 0.8089
|
||
5 N :dxz -0.0058 0.0160 -0.1522 0.0258 0.0000 -0.2722 -0.0264
|
||
6 N :dxz -0.0170 -0.0427 0.6461 -0.1409 -0.0000 1.9486 0.2701
|
||
7 N :dxz -0.0300 0.0314 -0.7673 -0.0000 0.0000 -0.5701 -0.0723
|
||
8 N :fxxx 0.0003 0.0214 0.0078 0.0564 0.0152 -0.0056 0.0763
|
||
9 N :fxyy 0.0003 0.0214 0.0078 0.0564 -0.0457 -0.0056 0.0763
|
||
10 N :fxzz 0.0021 0.0193 0.0089 0.0553 0.0000 -0.0000 0.0803
|
||
11 N :fxxx 0.0004 0.3693 0.1633 1.0522 -0.1406 0.0366 1.3443
|
||
12 N :fxyy 0.0004 0.3693 0.1633 1.0522 0.4217 0.0366 1.3443
|
||
13 N :fxzz 0.0059 0.3647 0.1581 1.0628 0.0000 -0.1387 1.2419
|
||
14 N :g500 -0.0002 0.0061 -0.0592 0.0144 0.0014 -0.1265 -0.0140
|
||
15 N :g500 -0.0002 0.0061 -0.0592 0.0144 -0.0042 -0.1265 -0.0140
|
||
16 N :g500 -0.0012 0.0059 -0.0629 0.0107 0.0000 -0.1400 -0.0143
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.1077 0.0000 -0.9667 -3.9424
|
||
2 N :px 0.3167 -0.0000 0.2200 0.4908
|
||
3 N :px -0.7175 0.0000 0.9857 5.2410
|
||
4 N :px -0.0424 -0.0000 0.1938 0.7865
|
||
5 N :dxz 0.1691 0.0000 -0.6944 0.4933
|
||
6 N :dxz -1.2886 -0.0000 3.0009 -1.8509
|
||
7 N :dxz 0.5517 -0.0000 -0.3403 0.1545
|
||
8 N :fxxx -0.0066 0.0033 -0.0393 0.1639
|
||
9 N :fxyy -0.0066 -0.0098 -0.0393 0.1639
|
||
10 N :fxzz 0.0608 0.0000 0.2327 -0.0029
|
||
11 N :fxxx 0.2509 -0.0163 -0.0689 -0.5344
|
||
12 N :fxyy 0.2509 0.0489 -0.0689 -0.5344
|
||
13 N :fxzz -0.4059 -0.0000 -0.1464 -0.4523
|
||
14 N :g500 0.0753 -0.1353 -0.1840 0.1832
|
||
15 N :g500 0.0753 0.4058 -0.1840 0.1832
|
||
16 N :g500 0.0583 0.0000 -0.4429 0.1912
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6263 -0.2982 -0.1118 0.7644 -0.0000 0.2948 -0.7169
|
||
2 N :py -0.0080 0.7791 0.3682 2.2681 0.0000 0.1271 2.0753
|
||
3 N :py -0.0197 -3.3960 -1.6432 -9.2926 -0.0000 -0.3410 -9.1390
|
||
4 N :py -0.0086 1.1416 0.2658 0.7832 0.0000 -0.0629 0.8089
|
||
5 N :dyz -0.0058 0.0160 -0.1522 0.0258 0.0000 -0.2722 -0.0264
|
||
6 N :dyz -0.0170 -0.0427 0.6461 -0.1409 -0.0000 1.9486 0.2701
|
||
7 N :dyz -0.0300 0.0314 -0.7673 -0.0000 0.0000 -0.5701 -0.0723
|
||
8 N :fxxy 0.0003 0.0214 0.0078 0.0564 -0.0457 -0.0056 0.0763
|
||
9 N :fyyy 0.0003 0.0214 0.0078 0.0564 0.0152 -0.0056 0.0763
|
||
10 N :fyzz 0.0021 0.0193 0.0089 0.0553 0.0000 -0.0000 0.0803
|
||
11 N :fxxy 0.0004 0.3693 0.1633 1.0522 0.4217 0.0366 1.3443
|
||
12 N :fyyy 0.0004 0.3693 0.1633 1.0522 -0.1406 0.0366 1.3443
|
||
13 N :fyzz 0.0059 0.3647 0.1581 1.0628 0.0000 -0.1387 1.2419
|
||
14 N :g500 -0.0002 0.0061 -0.0592 0.0144 -0.0042 -0.1265 -0.0140
|
||
15 N :g500 -0.0002 0.0061 -0.0592 0.0144 0.0014 -0.1265 -0.0140
|
||
16 N :g500 -0.0012 0.0059 -0.0629 0.0107 -0.0000 -0.1400 -0.0143
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.1077 0.0000 -0.9667 -3.9424
|
||
2 N :py 0.3167 -0.0000 0.2200 0.4908
|
||
3 N :py -0.7175 0.0000 0.9857 5.2410
|
||
4 N :py -0.0424 -0.0000 0.1938 0.7865
|
||
5 N :dyz 0.1691 0.0000 -0.6944 0.4933
|
||
6 N :dyz -1.2886 -0.0000 3.0009 -1.8509
|
||
7 N :dyz 0.5517 -0.0000 -0.3403 0.1545
|
||
8 N :fxxy -0.0066 -0.0098 -0.0393 0.1639
|
||
9 N :fyyy -0.0066 0.0033 -0.0393 0.1639
|
||
10 N :fyzz 0.0608 0.0000 0.2327 -0.0029
|
||
11 N :fxxy 0.2509 0.0489 -0.0689 -0.5344
|
||
12 N :fyyy 0.2509 -0.0163 -0.0689 -0.5344
|
||
13 N :fyzz -0.4059 -0.0000 -0.1464 -0.4523
|
||
14 N :g500 0.0753 0.4058 -0.1840 0.1832
|
||
15 N :g500 0.0753 -0.1353 -0.1840 0.1832
|
||
16 N :g500 0.0583 0.0000 -0.4429 0.1912
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1572 -0.1775 -0.3397 -0.0220 0.0000 2.1454 1.3259
|
||
2 N :dxy -0.6961 1.1542 2.3495 -0.0953 -0.0000 -8.1365 -4.8404
|
||
3 N :dxy 0.6720 -0.3470 -0.4705 0.0470 0.0000 0.6208 0.3552
|
||
4 N :fxyz -0.0036 0.0535 -0.0355 -0.1782 -0.0000 -0.4509 0.6849
|
||
5 N :fxyz 0.0019 -0.5617 0.3088 0.1398 0.0000 0.1494 -0.3121
|
||
6 N :g500 0.0662 -0.0841 -0.1637 -0.0663 0.2018 0.8375 0.4637
|
||
7 N :g500 0.0662 -0.0841 -0.1637 -0.0663 -0.2018 0.8375 0.4637
|
||
8 N :g500 0.0668 -0.0943 -0.1454 0.3993 0.0000 0.7872 0.5935
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.2107
|
||
2 N :dxy 13.5737
|
||
3 N :dxy -0.7049
|
||
4 N :fxyz -0.0379
|
||
5 N :fxyz 0.0503
|
||
6 N :g500 -1.5126
|
||
7 N :g500 -1.5126
|
||
8 N :g500 -1.4990
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7089 -0.0026 0.0327 -0.1009 -0.0090 -0.0000 0.1503
|
||
2 N :s 0.0063 0.6540 -0.1318 -0.3709 0.4081 -0.0000 0.7361
|
||
3 N :s 0.0013 0.0074 0.0302 1.1811 0.7261 0.0000 -0.6900
|
||
4 N :s -0.0037 0.0284 -2.0668 2.0756 -1.5297 0.0000 -6.2810
|
||
5 N :s -0.0042 0.0125 -5.1948 -17.8385 -12.6255 -0.0000 1.1929
|
||
6 N :pz -0.0088 0.2956 0.0091 0.2828 -0.6361 0.0000 0.7787
|
||
7 N :pz 0.0055 -0.0001 -0.3443 0.1793 -0.3500 -0.0000 -1.1948
|
||
8 N :pz 0.0018 -0.0486 2.9344 -0.4528 3.4459 0.0000 9.2294
|
||
9 N :pz 0.0024 -0.0238 3.4321 5.0002 4.7713 0.0000 1.2424
|
||
10 N :dxx -0.0005 0.0021 -0.0071 0.0356 0.0196 0.0804 -0.0379
|
||
11 N :dyy -0.0005 0.0021 -0.0071 0.0356 0.0196 -0.0804 -0.0379
|
||
12 N :dzz -0.0009 0.0016 -0.0264 0.0352 -0.0208 0.0000 -0.0873
|
||
13 N :dxx 0.0009 -0.0004 -0.0109 0.0739 0.0432 -0.3640 -0.0729
|
||
14 N :dyy 0.0009 -0.0004 -0.0109 0.0739 0.0432 0.3640 -0.0729
|
||
15 N :dzz 0.0029 -0.0072 0.0534 0.0993 0.0910 0.0000 0.0611
|
||
16 N :dxx 0.0005 0.0056 -0.0175 1.2620 0.7181 0.5295 -0.8516
|
||
17 N :dyy 0.0005 0.0056 -0.0175 1.2620 0.7181 -0.5295 -0.8516
|
||
18 N :dzz 0.0007 0.0041 -0.9238 1.0955 -0.6995 0.0000 -3.1614
|
||
19 N :fxxz -0.0002 0.0003 -0.0052 0.0040 -0.0053 0.0031 -0.0231
|
||
20 N :fyyz -0.0002 0.0003 -0.0052 0.0040 -0.0053 -0.0031 -0.0231
|
||
22 N :fxxz 0.0001 0.0032 -0.1675 0.0553 -0.1894 -0.0142 -0.5502
|
||
23 N :fyyz 0.0001 0.0032 -0.1675 0.0553 -0.1894 0.0142 -0.5502
|
||
24 N :fzzz 0.0001 0.0027 -0.0586 0.0752 -0.0338 -0.0000 -0.2751
|
||
25 N :g500 -0.0001 0.0004 0.0010 0.0126 0.0092 0.0323 -0.0055
|
||
26 N :g500 -0.0002 0.0007 0.0020 0.0252 0.0184 0.0000 -0.0111
|
||
27 N :g500 -0.0004 0.0010 -0.0097 0.0211 0.0003 0.0352 -0.0379
|
||
28 N :g500 -0.0001 0.0004 0.0010 0.0126 0.0092 -0.0323 -0.0055
|
||
29 N :g500 -0.0004 0.0010 -0.0097 0.0211 0.0003 -0.0352 -0.0379
|
||
30 N :g500 -0.0003 0.0007 -0.0219 0.0107 -0.0213 -0.0000 -0.0655
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.1893 0.0874 0.0000 -0.3888 -0.1069
|
||
2 N :s -1.2330 0.3424 0.0000 -0.8740 -0.2846
|
||
3 N :s 2.9234 1.5331 -0.0000 6.7567 0.9455
|
||
4 N :s -4.6154 -15.3854 -0.0000 -9.5478 -5.1187
|
||
5 N :s -20.2584 -8.2540 0.0000 -14.2189 1.2188
|
||
6 N :pz 0.3459 -0.7963 -0.0000 0.0465 -0.0530
|
||
7 N :pz -0.3753 -4.0616 -0.0000 0.9728 -3.3517
|
||
8 N :pz 5.2637 26.8813 0.0000 -1.6155 13.9684
|
||
9 N :pz 5.6680 3.8427 -0.0000 3.0803 -0.3108
|
||
10 N :dxx 0.0740 -0.0038 -0.1416 0.1723 0.0284
|
||
11 N :dyy 0.0740 -0.0038 0.1416 0.1723 0.0284
|
||
12 N :dzz 0.0266 -0.1265 -0.0000 0.1660 0.0515
|
||
13 N :dxx 0.1862 0.0529 1.0877 0.4690 0.1596
|
||
14 N :dyy 0.1862 0.0529 -1.0877 0.4690 0.1596
|
||
15 N :dzz 0.2973 0.4143 -0.0000 0.5679 -0.0364
|
||
16 N :dxx 2.2984 0.1883 -0.4450 2.6979 -0.4154
|
||
17 N :dyy 2.2984 0.1883 0.4450 2.6979 -0.4154
|
||
18 N :dzz -0.0634 -4.6175 -0.0000 1.7918 -1.2449
|
||
19 N :fxxz -0.0054 -0.0787 -0.0143 0.0200 -0.0919
|
||
20 N :fyyz -0.0054 -0.0787 0.0143 0.0200 -0.0919
|
||
21 N :fzzz -0.0055 -0.0172 -0.0000 -0.0009 -0.0301
|
||
22 N :fxxz -0.2371 -1.7852 0.1609 0.2586 -0.9464
|
||
23 N :fyyz -0.2371 -1.7852 -0.1609 0.2586 -0.9464
|
||
24 N :fzzz -0.0149 -1.0298 -0.0000 0.4322 -1.4660
|
||
25 N :g500 0.0312 0.0184 -0.0650 0.0642 0.0045
|
||
26 N :g500 0.0624 0.0368 -0.0000 0.1284 0.0090
|
||
27 N :g500 0.0323 -0.0385 -0.0784 0.1090 0.0331
|
||
28 N :g500 0.0312 0.0184 0.0650 0.0642 0.0045
|
||
29 N :g500 0.0323 -0.0385 0.0784 0.1090 0.0331
|
||
30 N :g500 -0.0129 -0.1447 -0.0000 0.0565 0.0085
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6407 0.4706 -0.5532 -0.5090 0.0000 -0.3848 0.6025
|
||
2 N :px 0.1056 -0.9043 -0.7817 -3.2501 -0.0000 0.7315 -3.0829
|
||
3 N :px -0.4701 3.8566 2.6779 13.7152 -0.0000 -2.1627 13.8914
|
||
4 N :px 0.5400 -2.2587 -1.6335 -0.6795 -0.0000 1.3165 -0.6884
|
||
5 N :dxz 0.0006 0.0188 0.1031 -0.0667 0.0000 -0.1304 -0.0665
|
||
6 N :dxz 0.0228 -0.0853 -0.4607 0.3493 -0.0000 1.0906 0.5684
|
||
7 N :dxz -0.0078 0.2199 2.0650 -1.9279 0.0000 -2.1820 -1.8187
|
||
8 N :fxxx 0.0035 -0.0231 -0.0240 -0.0688 0.0161 0.0390 -0.0852
|
||
9 N :fxyy 0.0035 -0.0231 -0.0240 -0.0688 -0.0483 0.0390 -0.0852
|
||
10 N :fxzz 0.0019 -0.0208 -0.0050 -0.0791 0.0000 -0.0015 -0.1164
|
||
11 N :fxxx 0.0531 -0.4065 -0.3552 -1.4262 -0.1665 0.4277 -1.7768
|
||
12 N :fxyy 0.0531 -0.4065 -0.3552 -1.4262 0.4994 0.4277 -1.7768
|
||
13 N :fxzz 0.0562 -0.4541 -0.6211 -1.2582 -0.0000 1.2967 -1.1023
|
||
14 N :g500 -0.0009 0.0079 0.0383 -0.0219 -0.0014 -0.0639 -0.0283
|
||
15 N :g500 -0.0009 0.0079 0.0383 -0.0219 0.0043 -0.0639 -0.0283
|
||
16 N :g500 -0.0014 0.0111 0.0663 -0.0506 0.0000 -0.1382 -0.0742
|
||
|
||
Orbital 8 9 10
|
||
1 N :px 0.0676 -0.0000 -1.7192
|
||
2 N :px 0.2286 -0.0000 0.3885
|
||
3 N :px -2.3123 0.0000 0.4890
|
||
4 N :px -0.4513 -0.0000 -0.1806
|
||
5 N :dxz 0.1679 0.0000 0.7597
|
||
6 N :dxz 0.2960 -0.0000 -2.6241
|
||
7 N :dxz 1.7352 0.0000 1.5729
|
||
8 N :fxxx -0.0112 0.0169 0.0093
|
||
9 N :fxyy -0.0112 -0.0506 0.0093
|
||
10 N :fxzz 0.0582 0.0000 0.1816
|
||
11 N :fxxx 0.1938 0.0149 -0.0499
|
||
12 N :fxyy 0.1938 -0.0448 -0.0499
|
||
13 N :fxzz -1.0509 -0.0000 -0.9069
|
||
14 N :g500 0.0975 -0.1566 0.1600
|
||
15 N :g500 0.0975 0.4698 0.1600
|
||
16 N :g500 0.1135 0.0000 0.6148
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6407 0.4706 -0.5532 -0.5090 -0.0000 -0.3848 0.6025
|
||
2 N :py 0.1056 -0.9043 -0.7817 -3.2501 0.0000 0.7315 -3.0829
|
||
3 N :py -0.4701 3.8566 2.6779 13.7152 -0.0000 -2.1627 13.8914
|
||
4 N :py 0.5400 -2.2587 -1.6335 -0.6795 0.0000 1.3165 -0.6884
|
||
5 N :dyz 0.0006 0.0188 0.1031 -0.0667 0.0000 -0.1304 -0.0665
|
||
6 N :dyz 0.0228 -0.0853 -0.4607 0.3493 -0.0000 1.0906 0.5684
|
||
7 N :dyz -0.0078 0.2199 2.0650 -1.9279 0.0000 -2.1820 -1.8187
|
||
8 N :fxxy 0.0035 -0.0231 -0.0240 -0.0688 -0.0483 0.0390 -0.0852
|
||
9 N :fyyy 0.0035 -0.0231 -0.0240 -0.0688 0.0161 0.0390 -0.0852
|
||
10 N :fyzz 0.0019 -0.0208 -0.0050 -0.0791 0.0000 -0.0015 -0.1164
|
||
11 N :fxxy 0.0531 -0.4065 -0.3552 -1.4262 0.4994 0.4277 -1.7768
|
||
12 N :fyyy 0.0531 -0.4065 -0.3552 -1.4262 -0.1665 0.4277 -1.7768
|
||
13 N :fyzz 0.0562 -0.4541 -0.6211 -1.2582 0.0000 1.2967 -1.1023
|
||
14 N :g500 -0.0009 0.0079 0.0383 -0.0219 0.0043 -0.0639 -0.0283
|
||
15 N :g500 -0.0009 0.0079 0.0383 -0.0219 -0.0014 -0.0639 -0.0283
|
||
16 N :g500 -0.0014 0.0111 0.0663 -0.0506 0.0000 -0.1382 -0.0742
|
||
|
||
Orbital 8 9 10
|
||
1 N :py 0.0676 -0.0000 -1.7192
|
||
2 N :py 0.2286 -0.0000 0.3885
|
||
3 N :py -2.3123 0.0000 0.4890
|
||
4 N :py -0.4513 -0.0000 -0.1806
|
||
5 N :dyz 0.1679 0.0000 0.7597
|
||
6 N :dyz 0.2960 -0.0000 -2.6241
|
||
7 N :dyz 1.7352 0.0000 1.5729
|
||
8 N :fxxy -0.0112 -0.0506 0.0093
|
||
9 N :fyyy -0.0112 0.0169 0.0093
|
||
10 N :fyzz 0.0582 0.0000 0.1816
|
||
11 N :fxxy 0.1938 -0.0448 -0.0499
|
||
12 N :fyyy 0.1938 0.0149 -0.0499
|
||
13 N :fyzz -1.0509 -0.0000 -0.9069
|
||
14 N :g500 0.0975 0.4698 0.1600
|
||
15 N :g500 0.0975 -0.1566 0.1600
|
||
16 N :g500 0.1135 0.0000 0.6148
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1608 -0.2831 0.0436 0.0000 -1.2687 -0.0684 0.8692
|
||
2 N :dxy -0.7279 2.1755 -0.4644 -0.0000 4.2334 -0.0650 -1.0393
|
||
3 N :dxy 1.0589 -0.8899 -0.3514 0.0000 -0.6721 0.2138 0.1457
|
||
4 N :fxyz 0.0062 -0.0287 -0.0916 -0.0000 -0.0562 0.8633 0.0605
|
||
5 N :fxyz -0.0284 0.3218 1.1358 0.0000 0.4611 -0.6436 0.3606
|
||
6 N :g500 0.0647 -0.1300 0.0196 0.2065 -0.3448 0.0114 0.0899
|
||
7 N :g500 0.0647 -0.1300 0.0196 -0.2065 -0.3448 0.0114 0.0899
|
||
8 N :g500 0.0705 -0.1568 0.0186 0.0000 -0.9150 0.0580 -0.3599
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.4165
|
||
2 N :dxy 17.9677
|
||
3 N :dxy -1.2174
|
||
4 N :fxyz 0.0316
|
||
5 N :fxyz -0.2551
|
||
6 N :g500 -1.9477
|
||
7 N :g500 -1.9477
|
||
8 N :g500 -1.7689
|
||
|
||
Total CPU time used in SIRIUS : 0.60 seconds
|
||
Total wall time used in SIRIUS : 0.30 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 09:21:51 2020
|
||
Host name : nazare021.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7226
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.7206
|
||
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 : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.3729092210967480
|
||
Iter. 1: Coupled cluster CC2 energy : -109.3723390461460667
|
||
Iter. 2: Coupled cluster CC2 energy : -109.3825271832856600
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3846444696598041
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3845534786918705
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3845515269009212
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3845553705999407
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3845555758084771
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3845555491964916
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3845554777785622
|
||
Iter. 10: Coupled cluster CC2 energy : -109.3845554825958146
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.384555482596
|
||
Final 2-norm of the CC vector function: 4.05517546D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9361394768
|
||
|
||
Total MP2 energy: -109.3729092211
|
||
|
||
Total CC2 energy: -109.3845554826
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5651446961 15.3783694585
|
||
2 0.6712150262 18.2646899647
|
||
3 0.6734823724 18.3263875928
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.819410786544154
|
||
@@ 1 2 -108.713340456422159
|
||
@@ 1 3 -108.711073110240591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9046 %
|
||
|
||
Double Excitation Contribution : 6.0954 %
|
||
|
||
||T1||/||T2|| : 3.9250
|
||
|
||
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 | | 0.955246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.108885 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.108885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.193809
|
||
|
||
Printed all double excitations greater than 0.049378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2833 %
|
||
|
||
Double Excitation Contribution : 4.7167 %
|
||
|
||
||T1||/||T2|| : 4.4946
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.775523 |
|
||
| 2 2 | 1 1 | 55 | | -0.398974 |
|
||
| 3 3 | 1 1 | 70 | | -0.398974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.045349 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.081713 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.081713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.195226
|
||
|
||
Printed all double excitations greater than 0.043436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6859 %
|
||
|
||
Double Excitation Contribution : 3.3141 %
|
||
|
||
||T1||/||T2|| : 5.4013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.691781 |
|
||
| 3 3 | 1 1 | 70 | | 0.691781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 55 55 | 1540 | 0.040464 |
|
||
| 3 3 3 3 | 1 1 1 1 | 70 70 | 2485 | -0.040464 |
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.056556 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.056556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.196658
|
||
|
||
Printed all double excitations greater than 0.036409
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5334334948 14.5154637762
|
||
2 0.6519993065 17.7418036347
|
||
3 0.6647622116 18.0890999488
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.851121987842149
|
||
@@ 1 2 -108.732556176061422
|
||
@@ 1 3 -108.719793270970357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6960 % / 1.2604 %
|
||
|
||
||T1||/||T2|| : 7.0792
|
||
|
||
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 | | 0.968034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.039001 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.039001 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051754 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.198034
|
||
|
||
|
||
Printed all double excitations greater than 0.027974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4684 % / 0.6090 %
|
||
|
||
||T1||/||T2|| : 9.5823
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.249394 |
|
||
| 2 2 | 1 1 | 55 | | 0.637473 |
|
||
| 3 3 | 1 1 | 70 | | 0.637473 |
|
||
| 5 5 | 1 1 | 85 | | 0.265650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.025878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198920
|
||
|
||
|
||
Printed all double excitations greater than 0.020759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3177 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5642 % / 1.1181 %
|
||
|
||
||T1||/||T2|| : 7.6448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.911308 |
|
||
| 2 2 | 1 1 | 55 | | -0.214934 |
|
||
| 3 3 | 1 1 | 70 | | -0.214934 |
|
||
| 5 5 | 1 1 | 85 | | 0.202980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 2 1 1 | 66 32 | (+) 8505 | -0.035237 |
|
||
| 7 1 5 3 | 1 2 1 1 | 66 40 | (+) 11834 | -0.035237 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.045629 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.045629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198311
|
||
|
||
|
||
Printed all double excitations greater than 0.025941
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4913674081 13.3707873288
|
||
2 0.6017548154 16.3745814831
|
||
3 0.6307229484 17.1628444791
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.893188074543090
|
||
@@ 2 2 -108.782800667155470
|
||
@@ 2 3 -108.753832534191076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3273 %
|
||
|
||
Double Excitation Contribution : 9.6727 %
|
||
|
||
||T1||/||T2|| : 3.0559
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.930320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.140047 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.074408 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.174220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.190081
|
||
|
||
Printed all double excitations greater than 0.062202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6500 %
|
||
|
||
Double Excitation Contribution : 3.3500 %
|
||
|
||
||T1||/||T2|| : 5.3713
|
||
|
||
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 | | 0.966371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.069590 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.050469 |
|
||
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.038252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.196621
|
||
|
||
Printed all double excitations greater than 0.036606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2308 %
|
||
|
||
Double Excitation Contribution : 5.7692 %
|
||
|
||
||T1||/||T2|| : 4.0415
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.952537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.053944 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.100794 |
|
||
| 5 1 2 5 | 17 7 1 1 | 49 95 | 21297 | 0.048406 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.101718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.194145
|
||
|
||
Printed all double excitations greater than 0.048038
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4032476965 10.9729280023
|
||
2 0.5819122140 15.8346368308
|
||
3 0.6276075022 17.0780688759
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.981307786057499
|
||
@@ 2 2 -108.802643268624252
|
||
@@ 2 3 -108.756947980376324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9944 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5153 % / 1.4904 %
|
||
|
||
||T1||/||T2|| : 6.9900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.965950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.046218 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.062062 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.046515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.197984
|
||
|
||
|
||
Printed all double excitations greater than 0.028324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9298 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3491 % / 0.7211 %
|
||
|
||
||T1||/||T2|| : 9.6146
|
||
|
||
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 | | 0.931551 |
|
||
| 2 1 | 1 2 | 16 | | 0.292281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.023664 |
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.022292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198927
|
||
|
||
|
||
Printed all double excitations greater than 0.020690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6326 % / 1.4437 %
|
||
|
||
||T1||/||T2|| : 6.8674
|
||
|
||
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 | | 0.290560 |
|
||
| 2 1 | 1 2 | 16 | | -0.937634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | 0.034499 |
|
||
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | 0.037589 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.049492 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.048609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.197913
|
||
|
||
|
||
Printed all double excitations greater than 0.028819
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4913674081 13.3707873288
|
||
2 0.6017548154 16.3745814831
|
||
3 0.6307229484 17.1628444791
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.893188074543090
|
||
@@ 3 2 -108.782800667155470
|
||
@@ 3 3 -108.753832534190806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3273 %
|
||
|
||
Double Excitation Contribution : 9.6727 %
|
||
|
||
||T1||/||T2|| : 3.0559
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.930320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.174220 |
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.074408 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.140047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.190081
|
||
|
||
Printed all double excitations greater than 0.062202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6500 %
|
||
|
||
Double Excitation Contribution : 3.3500 %
|
||
|
||
||T1||/||T2|| : 5.3713
|
||
|
||
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 | | 0.966371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.050469 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.069590 |
|
||
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.038252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.196621
|
||
|
||
Printed all double excitations greater than 0.036606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2308 %
|
||
|
||
Double Excitation Contribution : 5.7692 %
|
||
|
||
||T1||/||T2|| : 4.0415
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.952537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.053944 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.101718 |
|
||
| 5 1 3 5 | 9 7 1 1 | 49 95 | 21297 | 0.048406 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.100794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.194145
|
||
|
||
Printed all double excitations greater than 0.048038
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4032476965 10.9729280023
|
||
2 0.5819122140 15.8346368309
|
||
3 0.6276075022 17.0780688760
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.981307786057513
|
||
@@ 3 2 -108.802643268624237
|
||
@@ 3 3 -108.756947980376069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9944 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5153 % / 1.4904 %
|
||
|
||
||T1||/||T2|| : 6.9900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.965950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.046515 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.062062 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.046218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.197984
|
||
|
||
|
||
Printed all double excitations greater than 0.028324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9298 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3491 % / 0.7211 %
|
||
|
||
||T1||/||T2|| : 9.6146
|
||
|
||
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 | | 0.931551 |
|
||
| 3 1 | 1 2 | 16 | | 0.292281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.023664 |
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.022292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198927
|
||
|
||
|
||
Printed all double excitations greater than 0.020690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6326 % / 1.4437 %
|
||
|
||
||T1||/||T2|| : 6.8674
|
||
|
||
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 | | 0.290560 |
|
||
| 3 1 | 1 2 | 16 | | -0.937634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | 0.034499 |
|
||
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | 0.037589 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.048609 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.049492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.197913
|
||
|
||
|
||
Printed all double excitations greater than 0.028819
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6734824882 18.3263907453
|
||
2 0.6789065071 18.4739858076
|
||
3 0.9620776778 26.1794653298
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.711072994389568
|
||
@@ 4 2 -108.705648975485445
|
||
@@ 4 3 -108.422477804819607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1154 %
|
||
|
||
Double Excitation Contribution : 3.8846 %
|
||
|
||
||T1||/||T2|| : 4.9742
|
||
|
||
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 | | 0.689740 |
|
||
| 3 2 | 1 1 | 17 | | 0.689732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.040951 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.039742 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.039743 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.040952 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.041787 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.041785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196077
|
||
|
||
Printed all double excitations greater than 0.039419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4098 %
|
||
|
||
Double Excitation Contribution : 3.5902 %
|
||
|
||
||T1||/||T2|| : 5.1821
|
||
|
||
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 | | 0.690850 |
|
||
| 3 2 | 1 1 | 17 | | -0.690841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.037986 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.037984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.196377
|
||
|
||
Printed all double excitations greater than 0.037895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2866 %
|
||
|
||
Double Excitation Contribution : 5.7134 %
|
||
|
||
||T1||/||T2|| : 4.0624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | -0.969914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.062731 |
|
||
| 7 5 2 1 | 9 18 1 1 | 25 18 | 20475 | 0.048269 |
|
||
| 6 5 3 1 | 9 18 1 1 | 41 18 | 20491 | 0.048269 |
|
||
| 8 1 1 5 | 7 12 1 1 | 7 100 | 25049 | 0.048224 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | -0.097577 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | -0.097577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.194203
|
||
|
||
Printed all double excitations greater than 0.047805
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6674143694 18.1612688328
|
||
2 0.6792109088 18.4822689992
|
||
3 0.9584338070 26.0803105616
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.717141113203894
|
||
@@ 4 2 -108.705344573786874
|
||
@@ 4 3 -108.426121675613501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9596 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2341 % / 0.8062 %
|
||
|
||
||T1||/||T2|| : 9.7530
|
||
|
||
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 | | 0.699204 |
|
||
| 3 2 | 1 1 | 17 | | 0.699225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | 0.004206 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1297 | -0.004206 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006133 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004909 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006785 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004569 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.010936 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.004270 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.007880 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004908 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006785 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006132 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | -0.004795 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.008473 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.009613 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.008472 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.004795 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006004 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.010722 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004569 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010936 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.007880 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.004269 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006004 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.010723 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (+) 8354 | -0.005105 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004741 |
|
||
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | 0.004923 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006376 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004129 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016694 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.004313 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.007639 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016079 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010038 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.008141 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.007363 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.010984 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.009311 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.010058 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.006732 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.007872 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.007848 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.010970 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.007143 |
|
||
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004329 |
|
||
| 2 1 3 1 | 14 8 1 2 | 45 35 | (-) 8442 | -0.004204 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (+) 10034 | -0.005105 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004741 |
|
||
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.004922 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006376 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004129 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016079 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008140 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.007363 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.010984 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009312 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010058 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016694 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.004313 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.007638 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.006731 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.007871 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.007849 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.010971 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.007143 |
|
||
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004329 |
|
||
| 8 2 5 2 | 5 12 1 1 | 51 66 | (-) 10122 | -0.004204 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010036 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.006372 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008735 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.004669 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.006373 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.008735 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.004669 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.013819 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.011085 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.006771 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.019050 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005245 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.005953 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 41 | (-) 21740 | 0.004281 |
|
||
| 7 5 2 1 | 7 6 1 2 | 23 34 | (+) 21369 | -0.004484 |
|
||
| 7 5 2 1 | 9 6 1 2 | 25 34 | (-) 21371 | -0.004376 |
|
||
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.004726 |
|
||
| 7 5 2 1 | 10 8 1 2 | 26 36 | (+) 21484 | -0.006368 |
|
||
| 7 5 2 1 | 10 8 1 2 | 26 36 | (-) 21484 | 0.006394 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.005455 |
|
||
| 4 5 5 1 | 3 5 1 2 | 51 33 | (-) 21341 | -0.004113 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.011151 |
|
||
| 4 5 5 1 | 2 6 1 2 | 50 34 | (-) 21396 | -0.004718 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.015806 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004723 |
|
||
| 4 5 5 1 | 7 10 1 2 | 55 38 | (-) 21625 | 0.004913 |
|
||
| 8 6 1 2 | 7 11 2 1 | 15 67 | (+) 23209 | -0.004484 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.011150 |
|
||
| 8 6 1 2 | 2 12 1 1 | 2 68 | (-) 23252 | -0.004718 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.015804 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004723 |
|
||
| 8 6 1 2 | 7 16 1 1 | 7 72 | (-) 23481 | 0.004912 |
|
||
| 7 6 2 2 | 1 11 1 1 | 17 67 | (-) 23211 | -0.004375 |
|
||
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004726 |
|
||
| 7 6 2 2 | 2 13 1 1 | 18 69 | (+) 23324 | -0.006368 |
|
||
| 7 6 2 2 | 2 13 1 1 | 18 69 | (-) 23324 | 0.006394 |
|
||
| 6 6 3 2 | 11 10 1 1 | 43 66 | (-) 23181 | -0.004113 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.013814 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.006770 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.011083 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.019047 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005245 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.005953 |
|
||
| 8 7 1 3 | 2 2 2 1 | 10 74 | (-) 23596 | 0.004281 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198957
|
||
|
||
|
||
Printed all double excitations greater than 0.004080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8297 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2443 % / 0.9260 %
|
||
|
||
||T1||/||T2|| : 9.1895
|
||
|
||
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 | | 0.699516 |
|
||
| 3 2 | 1 1 | 17 | | -0.699491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006345 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006217 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006217 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.004665 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.011084 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.008053 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006217 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006217 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | 0.004843 |
|
||
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.010169 |
|
||
| 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.005937 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.004844 |
|
||
| 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.005937 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.004843 |
|
||
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.004839 |
|
||
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.006667 |
|
||
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.004839 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.004843 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006060 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.010851 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004665 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011084 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008054 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.006060 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.010851 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (+) 8354 | 0.005162 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.004793 |
|
||
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | -0.004979 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006435 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.019186 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.004346 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.007825 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.017951 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011251 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.007826 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.007500 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.011153 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009389 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010168 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.006785 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.007942 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.007937 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.011096 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.007206 |
|
||
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004364 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (+) 10034 | -0.005162 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004793 |
|
||
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.004979 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006436 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.017952 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.007826 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.007501 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.011153 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009390 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010169 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019187 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.004346 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.007825 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.006784 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.007942 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.007937 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.011097 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.007206 |
|
||
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004364 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011251 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.006419 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008858 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.004713 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.006419 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.008858 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.004713 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.016756 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.012405 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.010104 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.021305 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.005791 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006800 |
|
||
| 7 5 2 1 | 7 6 1 2 | 23 34 | (+) 21369 | 0.004526 |
|
||
| 7 5 2 1 | 9 6 1 2 | 25 34 | (-) 21371 | 0.004402 |
|
||
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | -0.004791 |
|
||
| 7 5 2 1 | 10 8 1 2 | 26 36 | (+) 21484 | 0.006398 |
|
||
| 7 5 2 1 | 10 8 1 2 | 26 36 | (-) 21484 | -0.006434 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.006201 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.011304 |
|
||
| 4 5 5 1 | 2 6 1 2 | 50 34 | (-) 21396 | 0.004749 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.015949 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | 0.004744 |
|
||
| 4 5 5 1 | 7 10 1 2 | 55 38 | (-) 21625 | -0.004889 |
|
||
| 8 6 1 2 | 7 11 2 1 | 15 67 | (+) 23209 | -0.004526 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.011303 |
|
||
| 8 6 1 2 | 2 12 1 1 | 2 68 | (-) 23252 | -0.004749 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.015949 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004744 |
|
||
| 8 6 1 2 | 7 16 1 1 | 7 72 | (-) 23481 | 0.004889 |
|
||
| 7 6 2 2 | 1 11 1 1 | 17 67 | (-) 23211 | -0.004402 |
|
||
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004791 |
|
||
| 7 6 2 2 | 2 13 1 1 | 18 69 | (+) 23324 | -0.006398 |
|
||
| 7 6 2 2 | 2 13 1 1 | 18 69 | (-) 23324 | 0.006434 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.016754 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.010104 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.012405 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.021304 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005791 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.006800 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.006201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198826
|
||
|
||
|
||
Printed all double excitations greater than 0.004327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1587 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5788 % / 1.2625 %
|
||
|
||
||T1||/||T2|| : 7.3013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | -0.987999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | 0.037516 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | 0.037516 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | 0.048970 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | 0.048970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198150
|
||
|
||
|
||
Printed all double excitations greater than 0.027139
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
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 0.3353434071 9.1251582920
|
||
2 0.5081724939 13.8280769754
|
||
3 0.5753281580 15.6554755540
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.049212075526242
|
||
@@ 5 2 -108.876382988733553
|
||
@@ 5 3 -108.809227324601764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5525 %
|
||
|
||
Double Excitation Contribution : 2.4475 %
|
||
|
||
||T1||/||T2|| : 6.3133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.686645 |
|
||
| 7 3 | 1 1 | 73 | | 0.686645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.031405 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.032865 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.031405 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.032865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.197537
|
||
|
||
Printed all double excitations greater than 0.031289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9941 %
|
||
|
||
Double Excitation Contribution : 3.0059 %
|
||
|
||
||T1||/||T2|| : 5.6805
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.198861 |
|
||
| 5 1 | 3 2 | 31 | | 0.237232 |
|
||
| 6 2 | 1 1 | 57 | | 0.638045 |
|
||
| 7 3 | 1 1 | 73 | | 0.638045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.034678 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.034678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.196971
|
||
|
||
Printed all double excitations greater than 0.034675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9437 %
|
||
|
||
Double Excitation Contribution : 6.0563 %
|
||
|
||
||T1||/||T2|| : 3.9385
|
||
|
||
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 | | 0.955091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.056250 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.050352 |
|
||
| 1 1 5 1 | 22 3 1 2 | 110 30 | 3445 | -0.053391 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.103990 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.103990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.193849
|
||
|
||
Printed all double excitations greater than 0.049219
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
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 0.2336611747 6.3582440006
|
||
2 0.2750016708 7.4831761228
|
||
3 0.5569375655 15.1550420758
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.150894307864263
|
||
@@ 5 2 -109.109553811787194
|
||
@@ 5 3 -108.827617917096362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4619 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1755 % / 0.3627 %
|
||
|
||
||T1||/||T2|| : 13.5952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.682599 |
|
||
| 7 3 | 1 1 | 73 | | 0.682599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003337 |
|
||
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003371 |
|
||
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003337 |
|
||
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003371 |
|
||
| 7 1 3 1 | 8 3 1 2 | 80 30 | (-) 3415 | -0.002962 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004350 |
|
||
| 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | 0.003289 |
|
||
| 7 1 3 1 | 2 5 1 2 | 74 32 | (-) 3639 | 0.003043 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003413 |
|
||
| 1 1 5 1 | 7 3 1 2 | 95 30 | (-) 3430 | -0.002962 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004350 |
|
||
| 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | 0.003289 |
|
||
| 1 1 5 1 | 1 5 1 2 | 89 32 | (-) 3654 | 0.003043 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003413 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011398 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.004647 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007345 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009439 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.004872 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006713 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003550 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.002967 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004040 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.002967 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004040 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004747 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009439 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009821 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.004872 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005652 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006713 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006965 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005677 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003780 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003362 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003143 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005491 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011398 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.004647 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007345 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003550 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003246 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003002 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003246 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003002 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.002950 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.003853 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003730 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004714 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003121 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004714 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003121 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008011 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003563 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004392 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008011 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003563 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004392 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003989 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005009 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005371 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003421 |
|
||
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003650 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003929 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007445 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007932 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005838 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003118 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.007932 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005838 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006502 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003872 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003568 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003163 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.002950 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003853 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003730 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008011 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.003563 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003121 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004714 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003121 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004392 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008011 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003563 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004392 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003989 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004714 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.007932 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005838 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.003421 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005371 |
|
||
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003650 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006502 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003118 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003872 |
|
||
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003568 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003929 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.007445 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007932 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005838 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005009 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003163 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.002967 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.002967 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004747 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009821 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.005652 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005491 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006965 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005677 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003780 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003362 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.199461
|
||
|
||
|
||
Printed all double excitations greater than 0.002934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4283 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1377 % / 0.4340 %
|
||
|
||
||T1||/||T2|| : 13.1876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.686768 |
|
||
| 7 3 | 1 1 | 73 | | -0.686768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003186 |
|
||
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003325 |
|
||
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003186 |
|
||
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003325 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004647 |
|
||
| 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | 0.003217 |
|
||
| 7 1 3 1 | 2 5 1 2 | 74 32 | (-) 3639 | 0.003046 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003410 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004647 |
|
||
| 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | -0.003217 |
|
||
| 1 1 5 1 | 1 5 1 2 | 89 32 | (-) 3654 | -0.003046 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003410 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011718 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.004837 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007467 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.005018 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.011699 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006216 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006394 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003594 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.008300 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006573 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003407 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004413 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003923 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003366 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003872 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003035 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.003789 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003035 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003789 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.008709 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005018 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.006164 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.011699 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.006948 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006216 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.008300 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003117 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006573 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004413 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003923 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003366 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003872 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006394 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011718 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.004837 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007467 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003594 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003407 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.003869 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003785 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004391 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003040 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007968 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003654 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004384 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003627 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004153 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005686 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005579 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003596 |
|
||
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003678 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003122 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.004191 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004137 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008119 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003121 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007621 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005715 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003193 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003143 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003869 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003785 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003627 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004391 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003040 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007968 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.003654 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004384 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004153 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003193 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003596 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005579 |
|
||
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003678 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.004191 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003121 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.003122 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004137 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.008119 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.007621 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005715 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.005686 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003143 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004323 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.003883 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.004051 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004017 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.003987 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003118 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004323 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.003883 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.008709 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006164 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006948 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.004051 |
|
||
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003117 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004017 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.003987 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.199427
|
||
|
||
|
||
Printed all double excitations greater than 0.003024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9878 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7030 % / 1.3092 %
|
||
|
||
||T1||/||T2|| : 6.9783
|
||
|
||
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 | | 0.965567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.051538 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.051538 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.038034 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.038034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.197978
|
||
|
||
|
||
Printed all double excitations greater than 0.028370
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2958994693 8.0518341456
|
||
2 0.6358798670 17.3031713728
|
||
3 0.7489502245 20.3799723128
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.088656013335154
|
||
@@ 6 2 -108.748675615579756
|
||
@@ 6 3 -108.635605258102771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7968 %
|
||
|
||
Double Excitation Contribution : 5.2032 %
|
||
|
||
||T1||/||T2|| : 4.2683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.955301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.057389 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.117480 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.095665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.194727
|
||
|
||
Printed all double excitations greater than 0.045621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3645 %
|
||
|
||
Double Excitation Contribution : 3.6355 %
|
||
|
||
||T1||/||T2|| : 5.1484
|
||
|
||
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 | 33 | | 0.966395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.046082 |
|
||
| 7 1 3 2 | 11 10 1 1 | 83 40 | 4568 | -0.038685 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.040296 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.050463 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.051187 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.045469 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.056298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.196331
|
||
|
||
Printed all double excitations greater than 0.038134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6898 %
|
||
|
||
Double Excitation Contribution : 7.3102 %
|
||
|
||
||T1||/||T2|| : 3.5608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 2 2 | 18 | | 0.931057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.103185 |
|
||
| 5 1 1 2 | 6 22 2 1 | 34 52 | 5899 | 0.104597 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.075948 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.066692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.192551
|
||
|
||
Printed all double excitations greater than 0.054075
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2542552754 6.9186379857
|
||
2 0.6195271446 16.8581911612
|
||
3 0.7435774590 20.2337719274
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.130300207218042
|
||
@@ 6 2 -108.765028337958100
|
||
@@ 6 3 -108.640978023571776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6529 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4077 % / 0.9394 %
|
||
|
||
||T1||/||T2|| : 8.5577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.972138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.035458 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.046624 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.035320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.198648
|
||
|
||
|
||
Printed all double excitations greater than 0.023213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3194 % / 0.7721 %
|
||
|
||
||T1||/||T2|| : 9.5195
|
||
|
||
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 | 33 | | 0.953431 |
|
||
| 5 2 | 3 1 | 35 | | -0.245901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.023849 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.021629 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.027162 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.022754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198906
|
||
|
||
|
||
Printed all double excitations greater than 0.020894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6831 % / 1.4238 %
|
||
|
||
||T1||/||T2|| : 6.8164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 2 2 | 18 | | 0.943490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 11 1 1 | 3 41 | (+) 4603 | 0.040939 |
|
||
| 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | 0.048164 |
|
||
| 5 1 1 2 | 6 22 2 1 | 34 52 | (-) 5899 | 0.047231 |
|
||
| 4 1 5 3 | 3 11 1 1 | 51 49 | (+) 25832 | -0.035770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9475
|
||
|
||
|
||
Printed all single excitations greater than 0.197882
|
||
|
||
|
||
Printed all double excitations greater than 0.029030
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2958994693 8.0518341456
|
||
2 0.6358798670 17.3031713728
|
||
3 0.7489502245 20.3799723128
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.088656013335168
|
||
@@ 7 2 -108.748675615579742
|
||
@@ 7 3 -108.635605258102743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7968 %
|
||
|
||
Double Excitation Contribution : 5.2032 %
|
||
|
||
||T1||/||T2|| : 4.2683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.955301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.057389 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.095665 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.117480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.194727
|
||
|
||
Printed all double excitations greater than 0.045621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3645 %
|
||
|
||
Double Excitation Contribution : 3.6355 %
|
||
|
||
||T1||/||T2|| : 5.1484
|
||
|
||
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 | 41 | | 0.966395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.046082 |
|
||
| 5 1 1 3 | 7 14 1 1 | 7 52 | 5872 | -0.038685 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.040296 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.045469 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.050463 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.056298 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.051187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.196331
|
||
|
||
Printed all double excitations greater than 0.038134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6898 %
|
||
|
||
Double Excitation Contribution : 7.3102 %
|
||
|
||
||T1||/||T2|| : 3.5608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 2 2 | 18 | | 0.931057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 3 1 1 | 3 41 | 4603 | 0.104597 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.103185 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.066692 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.075948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.192551
|
||
|
||
Printed all double excitations greater than 0.054075
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2542552754 6.9186379857
|
||
2 0.6195271446 16.8581911612
|
||
3 0.7435774590 20.2337719274
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.130300207218056
|
||
@@ 7 2 -108.765028337958086
|
||
@@ 7 3 -108.640978023571762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6529 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4077 % / 0.9394 %
|
||
|
||
||T1||/||T2|| : 8.5577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.972138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.035320 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.046624 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.035458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.198648
|
||
|
||
|
||
Printed all double excitations greater than 0.023213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3194 % / 0.7721 %
|
||
|
||
||T1||/||T2|| : 9.5195
|
||
|
||
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 | 41 | | 0.953431 |
|
||
| 5 3 | 3 1 | 43 | | -0.245901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.021629 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.022754 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.023849 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.027162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198906
|
||
|
||
|
||
Printed all double excitations greater than 0.020894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6831 % / 1.4238 %
|
||
|
||
||T1||/||T2|| : 6.8164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 2 2 | 18 | | 0.943490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 3 1 1 | 3 41 | (+) 4603 | 0.035770 |
|
||
| 5 1 1 3 | 3 3 1 1 | 3 41 | (-) 4603 | 0.047231 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 52 | (+) 5899 | 0.040939 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | 0.048164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9475
|
||
|
||
|
||
Printed all single excitations greater than 0.197882
|
||
|
||
|
||
Printed all double excitations greater than 0.029030
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3127417297 8.5101353646
|
||
2 0.3353434369 9.1251591049
|
||
3 0.8055470114 21.9200492258
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.071813752924555
|
||
@@ 8 2 -109.049212045653292
|
||
@@ 8 3 -108.579008471216440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9322 %
|
||
|
||
Double Excitation Contribution : 2.0678 %
|
||
|
||
||T1||/||T2|| : 6.8819
|
||
|
||
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 | 33 | | 0.685419 |
|
||
| 7 2 | 1 1 | 17 | | -0.685416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 10 2 1 1 | 10 2 | 125 | -0.006347 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | 127 | 0.006598 |
|
||
| 5 4 1 1 | 25 2 1 1 | 25 2 | 140 | 0.006347 |
|
||
| 5 4 1 1 | 27 2 1 1 | 27 2 | 142 | -0.006598 |
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.009546 |
|
||
| 5 4 1 1 | 1 7 2 2 | 29 15 | 1639 | -0.006364 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.009546 |
|
||
| 5 4 1 1 | 16 7 2 2 | 44 15 | 1654 | 0.006365 |
|
||
| 5 4 1 1 | 20 8 1 2 | 20 16 | 1745 | -0.006095 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | 0.006801 |
|
||
| 5 4 1 1 | 7 8 2 2 | 35 16 | 1760 | 0.006095 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | -0.006801 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.005901 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.005901 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.007886 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.018189 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.016365 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.013707 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008188 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008986 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008583 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.006682 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008089 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.014094 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020917 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.014188 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008188 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010068 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.008131 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.006279 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009536 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008050 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.018190 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.016365 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.013707 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008188 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008987 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.008131 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.006279 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008583 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.006683 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008089 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009537 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008050 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.007887 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.014093 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020917 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.014188 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008188 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010067 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.005996 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006160 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.008028 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007767 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.016954 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.007459 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006328 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.009858 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.006328 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.009058 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.016954 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.007459 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.009058 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008686 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.006088 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.009858 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.005864 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.005864 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.008383 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.008383 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.016575 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.016575 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011847 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011846 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006491 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | 0.005995 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006160 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.008028 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007767 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.009857 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.006328 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.009857 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006328 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.016954 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.007459 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.009058 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.016954 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.007460 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.009058 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008685 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.006089 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.016575 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.008382 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.005864 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.005864 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.008382 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.016575 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011847 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011846 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006491 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.007887 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008188 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.006203 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006836 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.010745 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006797 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.005856 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008188 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.007389 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.008131 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.007977 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006096 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006022 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007258 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.006279 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.007713 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.010756 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.009791 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.007887 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008188 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.007713 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.010756 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006798 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.009789 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006837 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008188 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.007390 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.008131 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.007976 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006095 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006024 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007258 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.006279 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.006204 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.010743 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.005855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.197921
|
||
|
||
Printed all double excitations greater than 0.005752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5525 %
|
||
|
||
Double Excitation Contribution : 2.4475 %
|
||
|
||
||T1||/||T2|| : 6.3134
|
||
|
||
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 | 33 | | 0.686645 |
|
||
| 7 2 | 1 1 | 17 | | 0.686645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.031404 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.032864 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.031404 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.032864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.197537
|
||
|
||
Printed all double excitations greater than 0.031289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6957 %
|
||
|
||
Double Excitation Contribution : 4.3043 %
|
||
|
||
||T1||/||T2|| : 4.7151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.677638 |
|
||
| 7 2 | 2 1 | 18 | | 0.677847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.043073 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.050691 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.043057 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.050706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.195648
|
||
|
||
Printed all double excitations greater than 0.041494
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2750011779 7.4831627089
|
||
2 0.3114079771 8.4738421109
|
||
3 0.7993332073 21.7509630170
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.109554304738921
|
||
@@ 8 2 -109.073147505497744
|
||
@@ 8 3 -108.585222275245968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4283 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1377 % / 0.4340 %
|
||
|
||
||T1||/||T2|| : 13.1876
|
||
|
||
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 | 33 | | 0.686772 |
|
||
| 7 2 | 1 1 | 17 | | 0.686763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | 0.003187 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | -0.003325 |
|
||
| 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | 0.003187 |
|
||
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | -0.003325 |
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004647 |
|
||
| 5 4 1 1 | 1 7 2 2 | 29 15 | (-) 1639 | 0.003217 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004647 |
|
||
| 5 4 1 1 | 16 7 2 2 | 44 15 | (-) 1654 | 0.003217 |
|
||
| 5 4 1 1 | 20 8 1 2 | 20 16 | (-) 1745 | 0.003046 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003410 |
|
||
| 5 4 1 1 | 7 8 2 2 | 35 16 | (-) 1760 | 0.003047 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003410 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003036 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.007575 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.007590 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.006340 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003936 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004613 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003062 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004105 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.009155 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008946 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007343 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004826 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.003460 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | -0.003285 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.007578 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.007591 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.006340 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003936 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004614 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003118 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003062 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004105 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.003459 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | -0.003286 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003036 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008706 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.009152 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.006164 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008945 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006948 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007343 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004826 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.003869 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003785 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007969 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.003654 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003040 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004384 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003627 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004153 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004390 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.005686 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005580 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.003596 |
|
||
| 5 4 2 2 | 3 4 1 1 | 35 34 | (+) 8984 | -0.003678 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.004192 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003193 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.003121 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004137 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.008119 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004018 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003121 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.007620 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005716 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003143 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.003869 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003785 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004391 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003040 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003627 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007968 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.003654 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004384 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004153 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.007620 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.003596 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005580 |
|
||
| 7 1 1 2 | 3 12 2 1 | 19 42 | (+) 16355 | -0.003678 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.004192 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003121 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.003122 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004137 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.008119 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003193 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004018 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005715 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.005686 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003143 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004323 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003884 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005083 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003275 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004051 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.003594 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.003988 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.003788 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003407 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003118 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005130 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.003864 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003442 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004323 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.003884 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006949 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004051 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005127 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.003864 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003275 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003443 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.003594 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003988 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.003788 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003407 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003118 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008706 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.006164 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005084 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.199427
|
||
|
||
|
||
Printed all double excitations greater than 0.003024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2455 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1695 % / 0.5849 %
|
||
|
||
||T1||/||T2|| : 11.4693
|
||
|
||
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 | 33 | | -0.689878 |
|
||
| 7 2 | 1 1 | 17 | | 0.689904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004802 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.004802 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | 0.004561 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (-) 3025 | 0.003967 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005512 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.009108 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.006151 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.004168 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005985 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004879 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.010747 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.009645 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007903 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | 0.005429 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | (+) 3071 | 0.004246 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | (-) 3071 | 0.004090 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005513 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.009108 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.006151 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | 0.004169 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | (+) 3935 | -0.004246 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | (-) 3935 | -0.004090 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005984 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003566 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004880 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.004561 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (-) 3889 | -0.003967 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008909 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.010745 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.007401 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.009644 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007506 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007903 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.005429 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.004039 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | 0.003907 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.003823 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.003823 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.015344 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | -0.008737 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.016390 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005069 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.004554 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.005812 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005674 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.003697 |
|
||
| 5 4 2 2 | 3 4 1 1 | 35 34 | (+) 8984 | -0.003644 |
|
||
| 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | 0.005863 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004136 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.008331 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004246 |
|
||
| 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | -0.005863 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004039 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003907 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003823 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.015344 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.003823 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.016390 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005069 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.004555 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.003697 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.005674 |
|
||
| 7 1 1 2 | 3 12 2 1 | 19 42 | (+) 16355 | 0.003645 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | -0.005863 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004136 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.008331 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.004246 |
|
||
| 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | 0.005863 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.005814 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004561 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003967 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004533 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006582 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004243 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003543 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.003714 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004090 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004009 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003646 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005457 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.003997 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003735 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004561 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003967 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007506 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.005456 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.003997 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004243 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003733 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003714 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004090 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004008 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003646 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.008910 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.007401 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004533 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006580 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003566 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.199244
|
||
|
||
|
||
Printed all double excitations greater than 0.003474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7298 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3039 % / 0.9662 %
|
||
|
||
||T1||/||T2|| : 8.8165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.682589 |
|
||
| 7 2 | 2 1 | 18 | | 0.682493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 27 7 1 2 | 27 15 | (-) 1637 | -0.006681 |
|
||
| 5 4 1 1 | 14 7 2 2 | 42 15 | (-) 1652 | -0.006681 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.017915 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.005765 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.006255 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.021664 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007074 |
|
||
| 1 3 5 2 | 1 11 1 1 | 89 27 | (+) 3079 | -0.004548 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.006068 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.017915 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.005765 |
|
||
| 5 2 1 3 | 5 4 2 1 | 33 35 | (+) 3943 | -0.004547 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (+) 3959 | 0.018955 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.006253 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (+) 3961 | -0.009364 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.006069 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.004600 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.021663 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007074 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.006523 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.006072 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.008411 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | (-) 6332 | 0.006097 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.009148 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.004827 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007311 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.004828 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.011458 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007651 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (+) 8869 | 0.008954 |
|
||
| 6 4 1 2 | 15 4 2 1 | 31 34 | (+) 8980 | 0.005840 |
|
||
| 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | -0.004856 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.005816 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (+) 9031 | -0.005144 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.005472 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | (-) 13047 | -0.006094 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.008409 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.009150 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007312 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.006520 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.011456 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.006073 |
|
||
| 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | -0.004858 |
|
||
| 7 1 1 2 | 15 12 1 1 | 15 42 | (+) 16351 | 0.005840 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (+) 16206 | 0.006781 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (+) 16287 | -0.005932 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.005819 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (+) 16402 | -0.005144 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.005472 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007654 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (+) 16240 | 0.008955 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006024 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.016721 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.007162 |
|
||
| 8 1 1 1 | 1 8 1 2 | 1 35 | (+) 21561 | -0.004712 |
|
||
| 8 1 1 1 | 4 8 1 2 | 4 35 | (+) 21564 | 0.005554 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | (-) 21617 | -0.006652 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.015741 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.006510 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.005099 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.011474 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.007480 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.010698 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005649 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007459 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.011075 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.006257 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.008601 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.009527 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (+) 21589 | -0.009066 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.011099 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (+) 21592 | -0.007303 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.007867 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.011100 |
|
||
| 7 1 2 1 | 15 9 1 2 | 31 36 | (-) 21647 | -0.007873 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.014737 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.017297 |
|
||
| 4 1 5 1 | 8 8 1 2 | 56 35 | (-) 21616 | -0.005464 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.007161 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.014736 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006024 |
|
||
| 8 2 1 2 | 1 13 1 1 | 1 67 | (+) 23353 | -0.004712 |
|
||
| 8 2 1 2 | 4 13 1 1 | 4 67 | (+) 23356 | 0.005557 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (+) 23409 | 0.009367 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.006512 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.017303 |
|
||
| 8 2 1 2 | 7 14 2 1 | 15 68 | (-) 23423 | -0.005464 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | (-) 23424 | -0.006654 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.005099 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.011472 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.007481 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.010700 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.005648 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.007458 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.011080 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.006258 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.008603 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.009530 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (+) 23381 | -0.009067 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.011101 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (+) 23384 | -0.007305 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.007869 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.011100 |
|
||
| 7 2 2 2 | 15 14 1 1 | 31 68 | (-) 23439 | -0.007873 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.004602 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.016720 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (+) 23407 | -0.018962 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.015746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198726
|
||
|
||
|
||
Printed all double excitations greater than 0.004508
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3845554825958146
|
||
Iter. 1: Coupled cluster CCSD energy : -109.3320458460422486
|
||
Iter. 2: Coupled cluster CCSD energy : -109.3489265030068793
|
||
Iter. 3: Coupled cluster CCSD energy : -109.3520295644499214
|
||
Iter. 4: Coupled cluster CCSD energy : -109.3533760203845304
|
||
Iter. 5: Coupled cluster CCSD energy : -109.3535995191258792
|
||
Iter. 6: Coupled cluster CCSD energy : -109.3536422737681733
|
||
Iter. 7: Coupled cluster CCSD energy : -109.3536532956702558
|
||
Iter. 8: Coupled cluster CCSD energy : -109.3536549538527964
|
||
Iter. 9: Coupled cluster CCSD energy : -109.3536547863975414
|
||
Iter. 10: Coupled cluster CCSD energy : -109.3536548863768729
|
||
Iter. 11: Coupled cluster CCSD energy : -109.3536548760350655
|
||
Iter. 12: Coupled cluster CCSD energy : -109.3536548965702195
|
||
Iter. 13: Coupled cluster CCSD energy : -109.3536548941534079
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.353654894153
|
||
Final 2-norm of the CC vector function: 4.72468335D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9361394768
|
||
|
||
Total RSTAR energy: -109.3845554826
|
||
|
||
Total CCSD energy: -109.3536548942
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
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 0.5741442809 15.6232606204
|
||
2 0.5988581370 16.2957588541
|
||
3 0.6458282020 17.5738793369
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.779510613222428
|
||
@@ 1 2 -108.754796757119450
|
||
@@ 1 3 -108.707826692203341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0076 %
|
||
|
||
Double Excitation Contribution : 9.9924 %
|
||
|
||
||T1||/||T2|| : 3.0013
|
||
|
||
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 | | 0.926777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.073844 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.091261 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.073844 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.091261 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.136275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
Printed all single excitations greater than 0.189745
|
||
|
||
Printed all double excitations greater than 0.063222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.6853 %
|
||
|
||
Double Excitation Contribution : 88.3147 %
|
||
|
||
||T1||/||T2|| : 0.3638
|
||
|
||
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 | | 0.205163 |
|
||
| 1 1 | 2 2 | 29 | | -0.127796 |
|
||
| 2 2 | 1 1 | 55 | | 0.154577 |
|
||
| 3 3 | 1 1 | 70 | | 0.154577 |
|
||
| 5 5 | 1 1 | 85 | | -0.083824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.343757 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.343757 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.694090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9118
|
||
|
||
Printed all single excitations greater than 0.068368
|
||
|
||
Printed all double excitations greater than 0.187952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3533 %
|
||
|
||
Double Excitation Contribution : 9.6467 %
|
||
|
||
||T1||/||T2|| : 3.0604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.667180 |
|
||
| 3 3 | 1 1 | 70 | | 0.667180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.138426 |
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.105877 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.138426 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.105877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.190109
|
||
|
||
Printed all double excitations greater than 0.062118
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
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 0.5416947528 14.7402640437
|
||
2 0.6366981958 17.3254392329
|
||
3 0.6673238524 18.1588057408
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.811960141327987
|
||
@@ 1 2 -108.716956698308081
|
||
@@ 1 3 -108.686331041729460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3670 % / 1.2458 %
|
||
|
||
||T1||/||T2|| : 7.8103
|
||
|
||
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 | | 0.960766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.045213 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.045213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.198381
|
||
|
||
|
||
Printed all double excitations greater than 0.025400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6422 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6002 % / 0.7576 %
|
||
|
||
||T1||/||T2|| : 8.5234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.673777 |
|
||
| 3 3 | 1 1 | 70 | | 0.673777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.026932 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.047124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
|
||
Printed all single excitations greater than 0.198638
|
||
|
||
|
||
Printed all double excitations greater than 0.023305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2840 % / 1.4461 %
|
||
|
||
||T1||/||T2|| : 7.5365
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.886322 |
|
||
| 5 5 | 1 1 | 85 | | 0.394409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.038031 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.038031 |
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.028991 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.028991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198262
|
||
|
||
|
||
Printed all double excitations greater than 0.026307
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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 0.4734786356 12.8840090687
|
||
2 0.5871366051 15.9767997447
|
||
3 0.6376787048 17.3521202401
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.880176258548246
|
||
@@ 2 2 -108.766518289070021
|
||
@@ 2 3 -108.715976189306559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.8547 %
|
||
|
||
Double Excitation Contribution : 20.1453 %
|
||
|
||
||T1||/||T2|| : 1.9910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.873137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.152166 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.313825 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.157164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.178723
|
||
|
||
Printed all double excitations greater than 0.089767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8063 %
|
||
|
||
Double Excitation Contribution : 4.1937 %
|
||
|
||
||T1||/||T2|| : 4.7797
|
||
|
||
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 | | 0.968047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.064576 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.045010 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.042963 |
|
||
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.042665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.195761
|
||
|
||
Printed all double excitations greater than 0.040957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4801 %
|
||
|
||
Double Excitation Contribution : 7.5199 %
|
||
|
||
||T1||/||T2|| : 3.5068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.946183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.060920 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.058752 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.098464 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.085343 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.082693 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.057547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.192333
|
||
|
||
Printed all double excitations greater than 0.054845
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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 0.3963501676 10.7852366926
|
||
2 0.5681608144 15.4604422138
|
||
3 0.6140965297 16.7104166129
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.957304726541679
|
||
@@ 2 2 -108.785494079747522
|
||
@@ 2 3 -108.739558364409049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2276 % / 2.2395 %
|
||
|
||
||T1||/||T2|| : 6.2876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.961301 |
|
||
| 6 5 | 2 1 | 67 | | 0.197567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.084762 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.044176 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.047499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.197518
|
||
|
||
|
||
Printed all double excitations greater than 0.031414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2502 % / 0.8767 %
|
||
|
||
||T1||/||T2|| : 9.3671
|
||
|
||
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 | | 0.961859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.022522 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.023220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.198870
|
||
|
||
|
||
Printed all double excitations greater than 0.021231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.5418 %
|
||
|
||
Double Excitation Contribution (+/-): 3.5960 % / 22.8622 %
|
||
|
||
||T1||/||T2|| : 1.6672
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.842063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.171828 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.313737 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.297871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.171513
|
||
|
||
|
||
Printed all double excitations greater than 0.102875
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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 0.4734786356 12.8840090687
|
||
2 0.5871366051 15.9767997447
|
||
3 0.6376787048 17.3521202401
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.880176258548246
|
||
@@ 3 2 -108.766518289070007
|
||
@@ 3 3 -108.715976189306602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.8547 %
|
||
|
||
Double Excitation Contribution : 20.1453 %
|
||
|
||
||T1||/||T2|| : 1.9910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.873137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.313825 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.152166 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.157164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.178723
|
||
|
||
Printed all double excitations greater than 0.089767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8063 %
|
||
|
||
Double Excitation Contribution : 4.1937 %
|
||
|
||
||T1||/||T2|| : 4.7797
|
||
|
||
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 | | 0.968047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.045010 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.064576 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.042963 |
|
||
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.042665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.195761
|
||
|
||
Printed all double excitations greater than 0.040957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4801 %
|
||
|
||
Double Excitation Contribution : 7.5199 %
|
||
|
||
||T1||/||T2|| : 3.5068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.946183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.060920 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.098464 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.058752 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.082693 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.085343 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.057547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.192333
|
||
|
||
Printed all double excitations greater than 0.054845
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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 0.3963501676 10.7852366926
|
||
2 0.5681608144 15.4604422138
|
||
3 0.6140965297 16.7104166129
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.957304726541679
|
||
@@ 3 2 -108.785494079747508
|
||
@@ 3 3 -108.739558364409064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2276 % / 2.2395 %
|
||
|
||
||T1||/||T2|| : 6.2876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.961301 |
|
||
| 7 5 | 2 1 | 67 | | 0.197567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.044176 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.084762 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.047499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.197518
|
||
|
||
|
||
Printed all double excitations greater than 0.031414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2502 % / 0.8767 %
|
||
|
||
||T1||/||T2|| : 9.3671
|
||
|
||
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 | | 0.961859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.022522 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.023220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.198870
|
||
|
||
|
||
Printed all double excitations greater than 0.021231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.5418 %
|
||
|
||
Double Excitation Contribution (+/-): 3.5960 % / 22.8622 %
|
||
|
||
||T1||/||T2|| : 1.6672
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.842063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.313737 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.171828 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.297871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.171513
|
||
|
||
|
||
Printed all double excitations greater than 0.102875
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
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 0.6458285610 17.5738891084
|
||
2 0.6566367590 17.8679951348
|
||
3 0.7287218316 19.8295297431
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.707826333105544
|
||
@@ 4 2 -108.697018135178979
|
||
@@ 4 3 -108.624933062507608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5475 %
|
||
|
||
Double Excitation Contribution : 13.4525 %
|
||
|
||
||T1||/||T2|| : 2.5364
|
||
|
||
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 | | 0.652978 |
|
||
| 3 2 | 1 1 | 17 | | 0.652978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.156201 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.114773 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.114773 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.156201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.186062
|
||
|
||
Printed all double excitations greater than 0.073355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7198 %
|
||
|
||
Double Excitation Contribution : 8.2802 %
|
||
|
||
||T1||/||T2|| : 3.3282
|
||
|
||
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 | | 0.673068 |
|
||
| 3 2 | 1 1 | 17 | | -0.673068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.094064 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.094065 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.094065 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.094064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.191541
|
||
|
||
Printed all double excitations greater than 0.057551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6391 %
|
||
|
||
Double Excitation Contribution : 98.3609 %
|
||
|
||
||T1||/||T2|| : 0.1291
|
||
|
||
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 | | -0.040923 |
|
||
| 3 2 | 1 1 | 17 | | -0.040923 |
|
||
| 4 1 | 1 2 | 9 | | 0.107557 |
|
||
| 8 5 | 1 1 | 47 | | -0.025812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.295546 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.894245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9501
|
||
|
||
Printed all single excitations greater than 0.025606
|
||
|
||
Printed all double excitations greater than 0.198354
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
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 0.5988712040 16.2961144231
|
||
2 0.6452254130 17.5574766155
|
||
3 0.6484987076 17.6465474916
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.754783690199957
|
||
@@ 4 2 -108.708429481140442
|
||
@@ 4 3 -108.705156186574243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.5782 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1072 % / 92.3146 %
|
||
|
||
||T1||/||T2|| : 0.2863
|
||
|
||
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 | | -0.191200 |
|
||
| 3 2 | 1 1 | 17 | | -0.191200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.470414 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.435858 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.435858 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.470414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
|
||
Printed all single excitations greater than 0.055057
|
||
|
||
|
||
Printed all double excitations greater than 0.192273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.3644 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2755 % / 19.3602 %
|
||
|
||
||T1||/||T2|| : 2.0231
|
||
|
||
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 | | 0.628917 |
|
||
| 3 2 | 1 1 | 17 | | -0.628917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.249169 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.141790 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.141790 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.249169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.179292
|
||
|
||
|
||
Printed all double excitations greater than 0.088624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6037 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2231 % / 2.1732 %
|
||
|
||
||T1||/||T2|| : 6.3821
|
||
|
||
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 | | 0.693976 |
|
||
| 3 2 | 1 1 | 17 | | 0.693976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.074579 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.074579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.197589
|
||
|
||
|
||
Printed all double excitations greater than 0.030960
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
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 0.3113897169 8.4733452248
|
||
2 0.5067430670 13.7891802922
|
||
3 0.5880011898 16.0003262914
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.042265177281195
|
||
@@ 5 2 -108.846911827141398
|
||
@@ 5 3 -108.765653704359451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1738 %
|
||
|
||
Double Excitation Contribution : 3.8262 %
|
||
|
||
||T1||/||T2|| : 5.0136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.680758 |
|
||
| 7 3 | 1 1 | 73 | | 0.680758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | -0.039985 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | 0.039985 |
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.053349 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.045020 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.053349 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.045020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.196136
|
||
|
||
Printed all double excitations greater than 0.039121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3159 %
|
||
|
||
Double Excitation Contribution : 3.6841 %
|
||
|
||
||T1||/||T2|| : 5.1131
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.207267 |
|
||
| 5 1 | 3 2 | 31 | | 0.252664 |
|
||
| 6 2 | 1 1 | 57 | | 0.629564 |
|
||
| 7 3 | 1 1 | 73 | | 0.629564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.047125 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.047125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
Printed all single excitations greater than 0.196281
|
||
|
||
Printed all double excitations greater than 0.038388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1345 %
|
||
|
||
Double Excitation Contribution : 5.8655 %
|
||
|
||
||T1||/||T2|| : 4.0061
|
||
|
||
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 | | 0.948974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.065461 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.049405 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.083991 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.083991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.194046
|
||
|
||
Printed all double excitations greater than 0.048437
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
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 0.2029493042 5.5225314909
|
||
2 0.2511362893 6.8337660559
|
||
3 0.5651437729 15.3783443389
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.150705589985350
|
||
@@ 5 2 -109.102518604899899
|
||
@@ 5 3 -108.788511121230982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4048 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1634 % / 0.4318 %
|
||
|
||
||T1||/||T2|| : 12.9231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.681785 |
|
||
| 7 3 | 1 1 | 73 | | 0.681785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003453 |
|
||
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003561 |
|
||
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003453 |
|
||
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003561 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004403 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003444 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004403 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003444 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.008739 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004566 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.006043 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.003942 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003263 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004080 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003248 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004658 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003178 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003248 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003178 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004658 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004436 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.006043 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009723 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005431 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.003942 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006487 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005302 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003731 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003194 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005163 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.008739 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004566 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.003263 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004080 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003114 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003154 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003114 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003154 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003305 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004458 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004243 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006578 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003533 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004004 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006578 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004004 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009463 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003404 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004064 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004996 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009463 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004064 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004996 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004687 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003494 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004075 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003600 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003923 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008523 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003557 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005096 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003264 |
|
||
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003445 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003231 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.010395 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003527 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009867 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006787 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009867 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006787 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006443 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003786 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003268 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004000 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003305 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004458 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004243 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009463 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004064 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004004 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003600 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003923 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006578 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003533 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004004 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004996 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009463 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003404 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004064 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004996 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004687 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003494 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004075 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006578 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009867 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006787 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.003264 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005096 |
|
||
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003445 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006443 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003786 |
|
||
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003268 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.003231 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.010395 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003527 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009867 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006787 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008523 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003557 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004000 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003248 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003248 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004436 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009723 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.005431 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005163 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006487 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005302 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003731 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.199404
|
||
|
||
|
||
Printed all double excitations greater than 0.003086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3426 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0998 % / 0.5576 %
|
||
|
||
||T1||/||T2|| : 12.2925
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.685870 |
|
||
| 7 3 | 1 1 | 73 | | -0.685870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003533 |
|
||
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003577 |
|
||
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003533 |
|
||
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003577 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004485 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003453 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004485 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003453 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.008481 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004210 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008028 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.013206 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007921 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.007000 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003959 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009147 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.003277 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006952 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003874 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004932 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004036 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003521 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003826 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004506 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004506 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003554 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008028 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003647 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.013206 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003680 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007921 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009147 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.003277 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006952 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004932 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004036 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003521 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003826 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.007000 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.008481 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004210 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003959 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003874 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003432 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004381 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004359 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006395 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003562 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003947 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009681 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003466 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004345 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005037 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004014 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004497 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003654 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004186 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004023 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003885 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008919 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003613 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005060 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003275 |
|
||
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003340 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003306 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003395 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.005072 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003258 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.010785 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003557 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009747 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006726 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003344 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003980 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003432 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004381 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004359 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004014 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004023 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003885 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.006395 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003562 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003947 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009681 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003466 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004345 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005037 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004497 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003654 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004186 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003344 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003275 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003306 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005060 |
|
||
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003340 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.005072 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.003395 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.003258 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010785 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003557 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009747 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006726 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008919 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003613 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003980 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004506 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005139 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.003629 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005439 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005677 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004137 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005786 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004174 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004506 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005139 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.003629 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003554 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005439 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.003647 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003680 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005677 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004137 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005786 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.199341
|
||
|
||
|
||
Printed all double excitations greater than 0.003243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3356 % / 1.4152 %
|
||
|
||
||T1||/||T2|| : 7.4911
|
||
|
||
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 | | 0.952324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.042209 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.042209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
|
||
Printed all single excitations greater than 0.198241
|
||
|
||
|
||
Printed all double excitations greater than 0.026464
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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 0.2927436903 7.9659610307
|
||
2 0.6209123125 16.8958834974
|
||
3 0.7568084337 20.5938050635
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.060911203895458
|
||
@@ 6 2 -108.732742581608278
|
||
@@ 6 3 -108.596846460424203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1590 %
|
||
|
||
Double Excitation Contribution : 5.8410 %
|
||
|
||
||T1||/||T2|| : 4.0150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.951044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.051780 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.137085 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.084772 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.050276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.194071
|
||
|
||
Printed all double excitations greater than 0.048336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2400 %
|
||
|
||
Double Excitation Contribution : 4.7600 %
|
||
|
||
||T1||/||T2|| : 4.4731
|
||
|
||
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 | 33 | | 0.956825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.055915 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.057694 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.045633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.195182
|
||
|
||
Printed all double excitations greater than 0.043635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9890 %
|
||
|
||
Double Excitation Contribution : 8.0110 %
|
||
|
||
||T1||/||T2|| : 3.3886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | -0.255981 |
|
||
| 6 1 | 2 2 | 18 | | 0.895294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.121006 |
|
||
| 5 1 1 2 | 6 22 2 1 | 34 52 | 5899 | 0.070308 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.087662 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.069466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9482
|
||
|
||
Printed all single excitations greater than 0.191822
|
||
|
||
Printed all double excitations greater than 0.056608
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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 0.2468403318 6.7168671080
|
||
2 0.6040344014 16.4366121723
|
||
3 0.7430140725 20.2184414015
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.106814562321162
|
||
@@ 6 2 -108.749620492760116
|
||
@@ 6 3 -108.610640821606324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2411 % / 1.0619 %
|
||
|
||
||T1||/||T2|| : 8.7031
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.970287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031035 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.049312 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.198693
|
||
|
||
|
||
Printed all double excitations greater than 0.022830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7078 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2400 % / 1.0523 %
|
||
|
||
||T1||/||T2|| : 8.7399
|
||
|
||
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 | 33 | | 0.946742 |
|
||
| 5 2 | 3 1 | 35 | | -0.270478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.024755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.198704
|
||
|
||
|
||
Printed all double excitations greater than 0.022735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3063 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2941 % / 2.3996 %
|
||
|
||
||T1||/||T2|| : 6.0103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | -0.442938 |
|
||
| 6 1 | 2 2 | 18 | | 0.834548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.055155 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.044216 |
|
||
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | -0.066077 |
|
||
| 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | -0.037296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
|
||
Printed all single excitations greater than 0.197288
|
||
|
||
|
||
Printed all double excitations greater than 0.032825
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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 0.2927436903 7.9659610307
|
||
2 0.6209123125 16.8958834974
|
||
3 0.7568084337 20.5938050635
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.060911203895444
|
||
@@ 7 2 -108.732742581608264
|
||
@@ 7 3 -108.596846460424203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1590 %
|
||
|
||
Double Excitation Contribution : 5.8410 %
|
||
|
||
||T1||/||T2|| : 4.0150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.951044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.051780 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.084772 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.137085 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.050276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.194071
|
||
|
||
Printed all double excitations greater than 0.048336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2400 %
|
||
|
||
Double Excitation Contribution : 4.7600 %
|
||
|
||
||T1||/||T2|| : 4.4731
|
||
|
||
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 | 41 | | 0.956825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.055915 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.045633 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.057694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.195182
|
||
|
||
Printed all double excitations greater than 0.043635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9890 %
|
||
|
||
Double Excitation Contribution : 8.0110 %
|
||
|
||
||T1||/||T2|| : 3.3886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | -0.255981 |
|
||
| 7 1 | 2 2 | 18 | | 0.895294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 3 1 1 | 3 41 | 4603 | 0.070308 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.121006 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.087662 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.069466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9482
|
||
|
||
Printed all single excitations greater than 0.191822
|
||
|
||
Printed all double excitations greater than 0.056608
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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 0.2468403318 6.7168671080
|
||
2 0.6040344014 16.4366121723
|
||
3 0.7430140725 20.2184414015
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.106814562321162
|
||
@@ 7 2 -108.749620492760101
|
||
@@ 7 3 -108.610640821606339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2411 % / 1.0619 %
|
||
|
||
||T1||/||T2|| : 8.7031
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.970287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026541 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.049312 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.198693
|
||
|
||
|
||
Printed all double excitations greater than 0.022830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7078 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2400 % / 1.0523 %
|
||
|
||
||T1||/||T2|| : 8.7399
|
||
|
||
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 | 41 | | 0.946742 |
|
||
| 5 3 | 3 1 | 43 | | -0.270478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.024755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.198704
|
||
|
||
|
||
Printed all double excitations greater than 0.022735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3063 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2941 % / 2.3996 %
|
||
|
||
||T1||/||T2|| : 6.0103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | -0.442938 |
|
||
| 7 1 | 2 2 | 18 | | 0.834548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.055155 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.044216 |
|
||
| 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | -0.037296 |
|
||
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | -0.066077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
|
||
Printed all single excitations greater than 0.197288
|
||
|
||
|
||
Printed all double excitations greater than 0.032825
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
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 0.2929242358 7.9708739249
|
||
2 0.3113899334 8.4733511182
|
||
3 0.7859125198 21.3857675308
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.060730658347765
|
||
@@ 8 2 -109.042264960705296
|
||
@@ 8 3 -108.567742374386555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2973 %
|
||
|
||
Double Excitation Contribution : 2.7027 %
|
||
|
||
||T1||/||T2|| : 6.0000
|
||
|
||
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 | 33 | | 0.682560 |
|
||
| 7 2 | 1 1 | 17 | | -0.682560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | 127 | 0.006652 |
|
||
| 5 4 1 1 | 27 2 1 1 | 27 2 | 142 | -0.006652 |
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008718 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008718 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | 0.006613 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | -0.006613 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010309 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.007543 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.021830 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014613 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.013417 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011045 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008173 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009190 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008127 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.014715 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021177 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.014353 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011045 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009933 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011727 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008425 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011747 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008201 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.021830 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014613 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.013417 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011045 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008173 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011727 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008425 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009190 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008127 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011747 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008201 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010309 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.007543 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.014715 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021177 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.014353 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011045 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009933 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007075 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.008538 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008672 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.019117 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.008522 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007969 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.013083 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.007969 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.009856 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.019117 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.008522 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.009856 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008422 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007435 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008588 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.013083 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.006729 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.006729 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.010228 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010228 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020100 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020100 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013670 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013670 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008541 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007075 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.008538 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008672 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.013083 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.007969 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.013083 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007969 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.019117 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.008522 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.009856 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.019117 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.008522 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.009856 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008422 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007435 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008588 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020100 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010228 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.006729 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.006729 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.010228 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020100 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013670 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013670 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008541 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010309 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.007173 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011045 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.009206 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.007764 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.011956 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008783 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014014 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008857 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007290 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007543 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011045 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007447 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.007981 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011727 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009012 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007803 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008425 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.018520 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.011457 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010309 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011045 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007447 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.018520 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.007173 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008857 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.011457 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008783 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.007543 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011045 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.009206 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.007981 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011727 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009012 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007803 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008425 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.007764 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.011956 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014014 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.197279
|
||
|
||
Printed all double excitations greater than 0.006576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1739 %
|
||
|
||
Double Excitation Contribution : 3.8261 %
|
||
|
||
||T1||/||T2|| : 5.0136
|
||
|
||
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 | 33 | | 0.680756 |
|
||
| 7 2 | 1 1 | 17 | | 0.680756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.053345 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.045023 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.053345 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.045023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.196137
|
||
|
||
Printed all double excitations greater than 0.039121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1999 %
|
||
|
||
Double Excitation Contribution : 7.8001 %
|
||
|
||
||T1||/||T2|| : 3.4381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.663242 |
|
||
| 7 2 | 2 1 | 18 | | 0.663421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.057654 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.070473 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.057639 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.070487 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.078832 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.064528 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.064514 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.078817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.192042
|
||
|
||
Printed all double excitations greater than 0.055857
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
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 0.2511359056 6.8337556173
|
||
2 0.2857196970 7.7748284503
|
||
3 0.7809472932 21.2506568420
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.102518988513765
|
||
@@ 8 2 -109.067935197193137
|
||
@@ 8 3 -108.572707600989787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3426 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0998 % / 0.5576 %
|
||
|
||
||T1||/||T2|| : 12.2925
|
||
|
||
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 | 33 | | 0.685867 |
|
||
| 7 2 | 1 1 | 17 | | 0.685867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | 0.003533 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | -0.003578 |
|
||
| 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | 0.003533 |
|
||
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | -0.003578 |
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004485 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004485 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003453 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003453 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006196 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006674 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004997 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003250 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005429 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004129 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.010313 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008217 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007134 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004388 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006196 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006674 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004997 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003250 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005429 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004129 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.003555 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.010313 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003647 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008217 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.003679 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007134 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004388 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003432 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004382 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004359 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009681 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004345 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003946 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004028 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003882 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003562 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005037 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004014 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003466 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004496 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003653 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004188 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006394 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008918 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003612 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005060 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.003275 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003306 |
|
||
| 5 4 2 2 | 3 4 1 1 | 35 34 | (+) 8984 | -0.003340 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005073 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003344 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.003394 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.003258 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.010784 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.003558 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004137 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009747 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006726 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003980 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003432 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004382 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004359 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003562 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006394 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003946 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004014 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003466 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009681 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004345 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005037 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004496 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003653 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004188 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004028 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003882 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009747 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.003275 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005060 |
|
||
| 7 1 1 2 | 3 12 2 1 | 19 42 | (+) 16355 | -0.003340 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005073 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003306 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.003394 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.003258 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.010784 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.003558 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003344 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004137 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006726 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008918 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003612 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003980 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004506 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005140 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.005109 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006500 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004147 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003524 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.003630 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005677 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003349 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.003958 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005786 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004508 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003874 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004174 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.003607 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006414 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003260 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004506 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005140 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.003679 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005677 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003349 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.003607 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006414 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004147 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003260 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.003630 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.003958 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005786 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004508 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003874 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004174 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.003555 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003647 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.005109 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006500 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.199341
|
||
|
||
|
||
Printed all double excitations greater than 0.003243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1222 % / 0.9233 %
|
||
|
||
||T1||/||T2|| : 9.7289
|
||
|
||
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 | 33 | | -0.687953 |
|
||
| 7 2 | 1 1 | 17 | | 0.687953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.026755 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.022644 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.026755 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.022644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198952
|
||
|
||
|
||
Printed all double excitations greater than 0.020450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9220 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2274 % / 1.8506 %
|
||
|
||
||T1||/||T2|| : 6.8646
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.677640 |
|
||
| 7 2 | 2 1 | 18 | | 0.677602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.032712 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.032710 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.029301 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.029303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
|
||
Printed all single excitations greater than 0.197911
|
||
|
||
|
||
Printed all double excitations greater than 0.028831
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3536548941534079
|
||
Iter. 1: Coupled cluster CC3 energy : -109.3841227676273462
|
||
Iter. 2: Coupled cluster CC3 energy : -109.3799674154219588
|
||
Iter. 3: Coupled cluster CC3 energy : -109.3809252007768578
|
||
Iter. 4: Coupled cluster CC3 energy : -109.3810316920724972
|
||
Iter. 5: Coupled cluster CC3 energy : -109.3810572921210991
|
||
Iter. 6: Coupled cluster CC3 energy : -109.3810723266339693
|
||
Iter. 7: Coupled cluster CC3 energy : -109.3810784125805924
|
||
Iter. 8: Coupled cluster CC3 energy : -109.3810792119434865
|
||
Iter. 9: Coupled cluster CC3 energy : -109.3810794776520652
|
||
Iter. 10: Coupled cluster CC3 energy : -109.3810795216550957
|
||
Iter. 11: Coupled cluster CC3 energy : -109.3810795815739709
|
||
Iter. 12: Coupled cluster CC3 energy : -109.3810795837810304
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.381079583781
|
||
Final 2-norm of the CC vector function: 1.23095099D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9361394768
|
||
|
||
Total RSTAR energy: -109.3536548942
|
||
|
||
Total CC3 energy: -109.3810795838
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.645828
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5072168772 13.8020733240
|
||
2 0.5670552084 15.4303571434
|
||
3 0.6058504356 16.4860289770
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.873862706553766
|
||
@@ 1 2 -108.814024375404529
|
||
@@ 1 3 -108.775229148176308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7201 %
|
||
|
||
Double Excitation Contribution : 96.2799 %
|
||
|
||
||T1||/||T2|| : 0.1966
|
||
|
||
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 | | -0.112431 |
|
||
| 2 2 | 1 1 | 55 | | 0.099016 |
|
||
| 3 3 | 1 1 | 70 | | 0.099016 |
|
||
| 5 5 | 1 1 | 85 | | -0.039813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.349211 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.349211 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.736245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9054
|
||
|
||
Printed all single excitations greater than 0.038575
|
||
|
||
Printed all double excitations greater than 0.196245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8533 %
|
||
|
||
Double Excitation Contribution : 10.1467 %
|
||
|
||
||T1||/||T2|| : 2.9758
|
||
|
||
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 | | 0.931636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.106605 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.106605 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.085149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
Printed all single excitations greater than 0.189582
|
||
|
||
Printed all double excitations greater than 0.063708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1469 %
|
||
|
||
Double Excitation Contribution : 93.8531 %
|
||
|
||
||T1||/||T2|| : 0.2559
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 30 | | 0.082801 |
|
||
| 2 2 | 1 1 | 55 | | 0.160775 |
|
||
| 3 3 | 1 1 | 70 | | -0.160775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.583497 |
|
||
| 6 6 1 1 | 2 1 2 2 | 18 17 | 21295 | -0.215941 |
|
||
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.583497 |
|
||
| 7 7 1 1 | 2 1 2 2 | 18 17 | 24781 | 0.215941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9126
|
||
|
||
Printed all single excitations greater than 0.049586
|
||
|
||
Printed all double excitations greater than 0.193756
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.605850
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508353 13.832987
|
||
2 0.567226 15.434995
|
||
3 0.607509 16.531152
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.607509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508309 13.831799
|
||
2 0.567222 15.434904
|
||
3 0.607445 16.529428
|
||
|
||
Converged root to diff. 0.000063 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.773634255359013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7688 %
|
||
|
||
Double Excitation Contribution : 96.2312 %
|
||
|
||
||T1||/||T2|| : 0.1979
|
||
|
||
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 | | -0.113393 |
|
||
| 2 2 | 1 1 | 55 | | 0.099563 |
|
||
| 3 3 | 1 1 | 70 | | 0.099563 |
|
||
| 5 5 | 1 1 | 85 | | -0.040058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.349149 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.349149 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.735876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9053
|
||
|
||
Printed all single excitations greater than 0.038827
|
||
|
||
Printed all double excitations greater than 0.196195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9260 %
|
||
|
||
Double Excitation Contribution : 10.0740 %
|
||
|
||
||T1||/||T2|| : 2.9877
|
||
|
||
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 | | 0.932078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.106304 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.106304 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.085614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.189659
|
||
|
||
Printed all double excitations greater than 0.063479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.0151 %
|
||
|
||
Double Excitation Contribution : 92.9849 %
|
||
|
||
||T1||/||T2|| : 0.2747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 30 | | 0.083082 |
|
||
| 2 2 | 1 1 | 55 | | 0.173407 |
|
||
| 3 3 | 1 1 | 70 | | -0.173407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.579789 |
|
||
| 6 6 1 1 | 2 1 2 2 | 18 17 | 21295 | -0.214986 |
|
||
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.579789 |
|
||
| 7 7 1 1 | 2 1 2 2 | 18 17 | 24781 | 0.214986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9120
|
||
|
||
Printed all single excitations greater than 0.052972
|
||
|
||
Printed all double excitations greater than 0.192857
|
||
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= 0.567222
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509422 13.862067
|
||
2 0.567389 15.439437
|
||
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= 0.567389
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509417 13.861950
|
||
2 0.567389 15.439428
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.813691028424643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8185 %
|
||
|
||
Double Excitation Contribution : 96.1815 %
|
||
|
||
||T1||/||T2|| : 0.1993
|
||
|
||
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 | | -0.114416 |
|
||
| 2 2 | 1 1 | 55 | | 0.100093 |
|
||
| 3 3 | 1 1 | 70 | | 0.100093 |
|
||
| 5 5 | 1 1 | 85 | | -0.040309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.349102 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.349102 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.735506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9052
|
||
|
||
Printed all single excitations greater than 0.039082
|
||
|
||
Printed all double excitations greater than 0.196144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9894 %
|
||
|
||
Double Excitation Contribution : 10.0106 %
|
||
|
||
||T1||/||T2|| : 2.9982
|
||
|
||
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 | | 0.932448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.106016 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.106016 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.086187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9483
|
||
|
||
Printed all single excitations greater than 0.189726
|
||
|
||
Printed all double excitations greater than 0.063279
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.509417
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.510971 13.904234
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.510971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.510933 13.903188
|
||
|
||
Converged root to diff. 0.000038 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.870146808201810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8884 %
|
||
|
||
Double Excitation Contribution : 96.1116 %
|
||
|
||
||T1||/||T2|| : 0.2011
|
||
|
||
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 | | -0.115677 |
|
||
| 2 2 | 1 1 | 55 | | 0.100903 |
|
||
| 3 3 | 1 1 | 70 | | 0.100903 |
|
||
| 5 5 | 1 1 | 85 | | -0.040719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.349053 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.349053 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.734977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9051
|
||
|
||
Printed all single excitations greater than 0.039438
|
||
|
||
Printed all double excitations greater than 0.196073
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
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= 0.667324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5340695827 14.5327726085
|
||
2 0.6219803018 16.9249449634
|
||
3 0.6592709800 17.9396759349
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.847010001124971
|
||
@@ 1 2 -108.759099281977186
|
||
@@ 1 3 -108.721808603794358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8949 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4749 % / 1.6303 %
|
||
|
||
||T1||/||T2|| : 6.8193
|
||
|
||
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 | | 0.957845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.052000 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.052000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.197884
|
||
|
||
|
||
Printed all double excitations greater than 0.029018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8674 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1264 % / 1.0062 %
|
||
|
||
||T1||/||T2|| : 5.5608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.674407 |
|
||
| 3 3 | 1 1 | 70 | | 0.674407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.121979 |
|
||
| 7 6 3 2 | 2 1 1 1 | 74 57 | (+) 17213 | 0.035742 |
|
||
| 7 6 3 2 | 1 2 1 1 | 73 58 | (+) 17141 | 0.035742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.196842
|
||
|
||
|
||
Printed all double excitations greater than 0.035398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5235 % / 2.0760 %
|
||
|
||
||T1||/||T2|| : 6.1212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.876384 |
|
||
| 5 5 | 1 1 | 85 | | 0.417686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.040519 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.042333 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.042333 |
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.045549 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.045549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.197383
|
||
|
||
|
||
Printed all double excitations greater than 0.032246
|
||
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= 0.659271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.534097 14.533524
|
||
2 0.622028 16.926244
|
||
3 0.659305 17.940599
|
||
|
||
Converged root to diff. -0.000034 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.721774679919221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8963 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4745 % / 1.6292 %
|
||
|
||
||T1||/||T2|| : 6.8218
|
||
|
||
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 | | 0.957864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051978 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.197885
|
||
|
||
|
||
Printed all double excitations greater than 0.029008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8677 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1262 % / 1.0061 %
|
||
|
||
||T1||/||T2|| : 5.5611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.674383 |
|
||
| 3 3 | 1 1 | 70 | | 0.674383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.121968 |
|
||
| 7 6 3 2 | 2 1 1 1 | 74 57 | (+) 17213 | 0.035740 |
|
||
| 7 6 3 2 | 1 2 1 1 | 73 58 | (+) 17141 | 0.035740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.196843
|
||
|
||
|
||
Printed all double excitations greater than 0.035396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5231 % / 2.0747 %
|
||
|
||
||T1||/||T2|| : 6.1233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.876394 |
|
||
| 5 5 | 1 1 | 85 | | 0.417678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.040509 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.042319 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.042319 |
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.045529 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.045529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.197385
|
||
|
||
|
||
Printed all double excitations greater than 0.032235
|
||
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= 0.622028
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.534232 14.537204
|
||
2 0.622388 16.936036
|
||
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= 0.622388
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.534232 14.537203
|
||
2 0.622386 16.935982
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.758693678670426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9047 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4726 % / 1.6227 %
|
||
|
||
||T1||/||T2|| : 6.8357
|
||
|
||
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 | | 0.957956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051847 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.197894
|
||
|
||
|
||
Printed all double excitations greater than 0.028950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9399 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0607 % / 0.9994 %
|
||
|
||
||T1||/||T2|| : 5.6284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.674567 |
|
||
| 3 3 | 1 1 | 70 | | 0.674567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.119587 |
|
||
| 7 6 3 2 | 2 1 1 1 | 74 57 | (+) 17213 | 0.035351 |
|
||
| 7 6 3 2 | 1 2 1 1 | 73 58 | (+) 17141 | 0.035351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.196916
|
||
|
||
|
||
Printed all double excitations greater than 0.034986
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.534232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.534540 14.545563
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.534540
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.534540 14.545561
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.846540027257177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4685 % / 1.6076 %
|
||
|
||
||T1||/||T2|| : 6.8679
|
||
|
||
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 | | 0.958160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051552 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
|
||
Printed all single excitations greater than 0.197913
|
||
|
||
|
||
Printed all double excitations greater than 0.028817
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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= 0.637679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4506316593 12.2623112178
|
||
2 0.5704046981 15.5215013952
|
||
3 0.6006452363 16.3443882989
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.930447924504179
|
||
@@ 2 2 -108.810674885678736
|
||
@@ 2 3 -108.780434347478220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.9899 %
|
||
|
||
Double Excitation Contribution : 39.0101 %
|
||
|
||
||T1||/||T2|| : 1.2504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.760617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.205873 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.453270 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.268075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9478
|
||
|
||
Printed all single excitations greater than 0.156192
|
||
|
||
Printed all double excitations greater than 0.124916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4463 %
|
||
|
||
Double Excitation Contribution : 5.5537 %
|
||
|
||
||T1||/||T2|| : 4.1238
|
||
|
||
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 | | 0.961068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.077939 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.057076 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052626 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.048910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194367
|
||
|
||
Printed all double excitations greater than 0.047133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.9715 %
|
||
|
||
Double Excitation Contribution : 66.0285 %
|
||
|
||
||T1||/||T2|| : 0.7173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.243959 |
|
||
| 6 5 | 1 1 | 66 | | 0.510771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.355530 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.267386 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.607432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9420
|
||
|
||
Printed all single excitations greater than 0.116570
|
||
|
||
Printed all double excitations greater than 0.162516
|
||
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= 0.600645
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451115 12.275468
|
||
2 0.570796 15.532148
|
||
3 0.601823 16.376438
|
||
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= 0.601823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451099 12.275019
|
||
2 0.570785 15.531849
|
||
3 0.601794 16.375659
|
||
|
||
Converged root to diff. 0.000029 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.779285152436216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.3407 %
|
||
|
||
Double Excitation Contribution : 38.6593 %
|
||
|
||
||T1||/||T2|| : 1.2596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.762850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.204997 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.451063 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.266315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9478
|
||
|
||
Printed all single excitations greater than 0.156641
|
||
|
||
Printed all double excitations greater than 0.124353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4688 %
|
||
|
||
Double Excitation Contribution : 5.5312 %
|
||
|
||
||T1||/||T2|| : 4.1327
|
||
|
||
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 | | 0.961185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.077762 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056916 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052424 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.048469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194390
|
||
|
||
Printed all double excitations greater than 0.047037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.1538 %
|
||
|
||
Double Excitation Contribution : 65.8462 %
|
||
|
||
||T1||/||T2|| : 0.7202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.254328 |
|
||
| 6 5 | 1 1 | 66 | | 0.507566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.358957 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.263769 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.605314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9419
|
||
|
||
Printed all single excitations greater than 0.116883
|
||
|
||
Printed all double excitations greater than 0.162291
|
||
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= 0.570785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451491 12.285704
|
||
2 0.571101 15.540441
|
||
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= 0.571101
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451487 12.285595
|
||
2 0.571098 15.540363
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.809981743833717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.6307 %
|
||
|
||
Double Excitation Contribution : 38.3693 %
|
||
|
||
||T1||/||T2|| : 1.2674
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.764692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.204296 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.449233 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.264809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.157010
|
||
|
||
Printed all double excitations greater than 0.123886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4822 %
|
||
|
||
Double Excitation Contribution : 5.5178 %
|
||
|
||
||T1||/||T2|| : 4.1380
|
||
|
||
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 | | 0.961253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.077608 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056775 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052271 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.048358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.194404
|
||
|
||
Printed all double excitations greater than 0.046980
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.451487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.452906 12.324188
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.452906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.452890 12.323754
|
||
|
||
Converged root to diff. 0.000016 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.928189928265169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.6689 %
|
||
|
||
Double Excitation Contribution : 37.3311 %
|
||
|
||
||T1||/||T2|| : 1.2957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.771254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.201752 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.442619 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.259432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.158327
|
||
|
||
Printed all double excitations greater than 0.122198
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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= 0.614097
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3913039303 10.6479215907
|
||
2 0.5162508189 14.0478993810
|
||
3 0.5532409499 15.0544520493
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.989775653465841
|
||
@@ 2 2 -108.864828764911309
|
||
@@ 2 3 -108.827838633847776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2730 % / 4.1053 %
|
||
|
||
||T1||/||T2|| : 4.6733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.951708 |
|
||
| 6 5 | 2 1 | 67 | | 0.196574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.128541 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.048384 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.086629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.195573
|
||
|
||
|
||
Printed all double excitations greater than 0.041849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.1973 %
|
||
|
||
Double Excitation Contribution (+/-): 18.9148 % / 72.8879 %
|
||
|
||
||T1||/||T2|| : 0.2988
|
||
|
||
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 | | 0.096230 |
|
||
| 2 1 | 1 2 | 16 | | -0.239749 |
|
||
| 6 5 | 1 1 | 66 | | -0.074395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.410857 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.563903 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.557810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9329
|
||
|
||
|
||
Printed all single excitations greater than 0.057262
|
||
|
||
|
||
Printed all double excitations greater than 0.191627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4423 % / 1.5205 %
|
||
|
||
||T1||/||T2|| : 7.0672
|
||
|
||
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 | | 0.963036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.028629 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.033242 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047552 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.037935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.198027
|
||
|
||
|
||
Printed all double excitations greater than 0.028020
|
||
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= 0.553241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391568 10.655099
|
||
2 0.518483 14.108637
|
||
3 0.553852 15.071078
|
||
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= 0.553852
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391569 10.655127
|
||
2 0.518463 14.108086
|
||
3 0.553848 15.070959
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.827232005616935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6906 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2723 % / 4.0371 %
|
||
|
||
||T1||/||T2|| : 4.7122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.952075 |
|
||
| 6 5 | 2 1 | 67 | | 0.196528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.127183 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.048240 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.085383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.195643
|
||
|
||
|
||
Printed all double excitations greater than 0.041518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.5108 %
|
||
|
||
Double Excitation Contribution (+/-): 18.6411 % / 72.8480 %
|
||
|
||
||T1||/||T2|| : 0.3050
|
||
|
||
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 | | 0.101076 |
|
||
| 2 1 | 1 2 | 16 | | -0.244384 |
|
||
| 6 5 | 1 1 | 66 | | -0.073544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.407748 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.562889 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.558989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9332
|
||
|
||
|
||
Printed all single excitations greater than 0.058347
|
||
|
||
|
||
Printed all double excitations greater than 0.191300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1293 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4156 % / 1.4551 %
|
||
|
||
||T1||/||T2|| : 7.2427
|
||
|
||
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 | | 0.963182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.028502 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.029591 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.043911 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.027766 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.036860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.198121
|
||
|
||
|
||
Printed all double excitations greater than 0.027354
|
||
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= 0.518463
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391715 10.659116
|
||
2 0.519713 14.142114
|
||
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= 0.519713
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391717 10.659169
|
||
2 0.519673 14.141020
|
||
|
||
Converged root to diff. 0.000040 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.861406629956164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7274 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2718 % / 4.0009 %
|
||
|
||
||T1||/||T2|| : 4.7334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.952271 |
|
||
| 6 5 | 2 1 | 67 | | 0.196500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.126455 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.048157 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.084725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.195681
|
||
|
||
|
||
Printed all double excitations greater than 0.041341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.6913 %
|
||
|
||
Double Excitation Contribution (+/-): 18.4813 % / 72.8274 %
|
||
|
||
||T1||/||T2|| : 0.3085
|
||
|
||
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 | | 0.103492 |
|
||
| 2 1 | 1 2 | 16 | | -0.247096 |
|
||
| 6 5 | 1 1 | 66 | | -0.073133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.405922 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.562298 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.559657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9334
|
||
|
||
|
||
Printed all single excitations greater than 0.058962
|
||
|
||
|
||
Printed all double excitations greater than 0.191111
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.391717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392226 10.673003
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.392226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392226 10.673023
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.988853208671031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8504 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2708 % / 3.8788 %
|
||
|
||
||T1||/||T2|| : 4.8061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.952928 |
|
||
| 6 5 | 2 1 | 67 | | 0.196416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.123972 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047838 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.082486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.195806
|
||
|
||
|
||
Printed all double excitations greater than 0.040741
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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= 0.637679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4506316593 12.2623112178
|
||
2 0.5704046981 15.5215013952
|
||
3 0.6006452363 16.3443882989
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.930447924504179
|
||
@@ 3 2 -108.810674885678750
|
||
@@ 3 3 -108.780434347478220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.9899 %
|
||
|
||
Double Excitation Contribution : 39.0101 %
|
||
|
||
||T1||/||T2|| : 1.2504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.760617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.453270 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.205873 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.268075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9478
|
||
|
||
Printed all single excitations greater than 0.156192
|
||
|
||
Printed all double excitations greater than 0.124916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4463 %
|
||
|
||
Double Excitation Contribution : 5.5537 %
|
||
|
||
||T1||/||T2|| : 4.1238
|
||
|
||
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 | | 0.961068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.057076 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.077939 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052626 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.048910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194367
|
||
|
||
Printed all double excitations greater than 0.047133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.9715 %
|
||
|
||
Double Excitation Contribution : 66.0285 %
|
||
|
||
||T1||/||T2|| : 0.7173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.243959 |
|
||
| 7 5 | 1 1 | 66 | | 0.510771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.355530 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.607432 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.267386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9420
|
||
|
||
Printed all single excitations greater than 0.116570
|
||
|
||
Printed all double excitations greater than 0.162516
|
||
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= 0.600645
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451115 12.275468
|
||
2 0.570796 15.532148
|
||
3 0.601823 16.376438
|
||
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= 0.601823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451099 12.275019
|
||
2 0.570785 15.531849
|
||
3 0.601794 16.375659
|
||
|
||
Converged root to diff. 0.000029 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.779285152436231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.3407 %
|
||
|
||
Double Excitation Contribution : 38.6593 %
|
||
|
||
||T1||/||T2|| : 1.2596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.762850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.451063 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.204997 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.266315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9478
|
||
|
||
Printed all single excitations greater than 0.156641
|
||
|
||
Printed all double excitations greater than 0.124353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4688 %
|
||
|
||
Double Excitation Contribution : 5.5312 %
|
||
|
||
||T1||/||T2|| : 4.1327
|
||
|
||
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 | | 0.961185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056916 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.077762 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052424 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.048469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194390
|
||
|
||
Printed all double excitations greater than 0.047037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.1538 %
|
||
|
||
Double Excitation Contribution : 65.8462 %
|
||
|
||
||T1||/||T2|| : 0.7202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.254328 |
|
||
| 7 5 | 1 1 | 66 | | 0.507566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.358957 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.605314 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.263769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9419
|
||
|
||
Printed all single excitations greater than 0.116883
|
||
|
||
Printed all double excitations greater than 0.162291
|
||
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= 0.570785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451491 12.285704
|
||
2 0.571101 15.540441
|
||
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= 0.571101
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451487 12.285595
|
||
2 0.571098 15.540363
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.809981743833745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.6307 %
|
||
|
||
Double Excitation Contribution : 38.3693 %
|
||
|
||
||T1||/||T2|| : 1.2674
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.764692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.449233 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.204296 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.264809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.157010
|
||
|
||
Printed all double excitations greater than 0.123886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4822 %
|
||
|
||
Double Excitation Contribution : 5.5178 %
|
||
|
||
||T1||/||T2|| : 4.1380
|
||
|
||
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 | | 0.961253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056775 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.077608 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052271 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.048358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.194404
|
||
|
||
Printed all double excitations greater than 0.046980
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.451487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.452906 12.324188
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.452906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.452890 12.323754
|
||
|
||
Converged root to diff. 0.000016 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.928189928265169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.6689 %
|
||
|
||
Double Excitation Contribution : 37.3311 %
|
||
|
||
||T1||/||T2|| : 1.2957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.771254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.442619 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.201752 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.259432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.158327
|
||
|
||
Printed all double excitations greater than 0.122198
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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= 0.614097
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3913039303 10.6479215907
|
||
2 0.5162508189 14.0478993810
|
||
3 0.5532409499 15.0544520493
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.989775653465855
|
||
@@ 3 2 -108.864828764911309
|
||
@@ 3 3 -108.827838633847804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2730 % / 4.1053 %
|
||
|
||
||T1||/||T2|| : 4.6733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.951708 |
|
||
| 7 5 | 2 1 | 67 | | 0.196574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.048384 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.128541 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.086629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.195573
|
||
|
||
|
||
Printed all double excitations greater than 0.041849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.1973 %
|
||
|
||
Double Excitation Contribution (+/-): 18.9148 % / 72.8879 %
|
||
|
||
||T1||/||T2|| : 0.2988
|
||
|
||
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 | | 0.096230 |
|
||
| 3 1 | 1 2 | 16 | | -0.239749 |
|
||
| 7 5 | 1 1 | 66 | | -0.074395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.563903 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.410857 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.557810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9329
|
||
|
||
|
||
Printed all single excitations greater than 0.057262
|
||
|
||
|
||
Printed all double excitations greater than 0.191627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4423 % / 1.5205 %
|
||
|
||
||T1||/||T2|| : 7.0672
|
||
|
||
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 | | 0.963036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.028629 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047552 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.033242 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.037935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.198027
|
||
|
||
|
||
Printed all double excitations greater than 0.028020
|
||
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= 0.553241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391568 10.655099
|
||
2 0.518483 14.108637
|
||
3 0.553852 15.071078
|
||
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= 0.553852
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391569 10.655127
|
||
2 0.518463 14.108086
|
||
3 0.553848 15.070959
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.827232005616963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6906 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2723 % / 4.0371 %
|
||
|
||
||T1||/||T2|| : 4.7122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.952075 |
|
||
| 7 5 | 2 1 | 67 | | 0.196528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.048240 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.127183 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.085383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.195643
|
||
|
||
|
||
Printed all double excitations greater than 0.041518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.5108 %
|
||
|
||
Double Excitation Contribution (+/-): 18.6411 % / 72.8480 %
|
||
|
||
||T1||/||T2|| : 0.3050
|
||
|
||
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 | | 0.101076 |
|
||
| 3 1 | 1 2 | 16 | | -0.244384 |
|
||
| 7 5 | 1 1 | 66 | | -0.073544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.562889 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.407748 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.558989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9332
|
||
|
||
|
||
Printed all single excitations greater than 0.058347
|
||
|
||
|
||
Printed all double excitations greater than 0.191300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1293 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4156 % / 1.4551 %
|
||
|
||
||T1||/||T2|| : 7.2427
|
||
|
||
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 | | 0.963182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.028502 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.027766 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.043911 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.029591 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.036860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.198121
|
||
|
||
|
||
Printed all double excitations greater than 0.027354
|
||
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= 0.518463
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391715 10.659116
|
||
2 0.519713 14.142114
|
||
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= 0.519713
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391717 10.659169
|
||
2 0.519673 14.141020
|
||
|
||
Converged root to diff. 0.000040 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.861406629956164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7274 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2718 % / 4.0009 %
|
||
|
||
||T1||/||T2|| : 4.7334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.952271 |
|
||
| 7 5 | 2 1 | 67 | | 0.196500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.048157 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.126455 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.084725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.195681
|
||
|
||
|
||
Printed all double excitations greater than 0.041341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.6913 %
|
||
|
||
Double Excitation Contribution (+/-): 18.4813 % / 72.8274 %
|
||
|
||
||T1||/||T2|| : 0.3085
|
||
|
||
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 | | 0.103492 |
|
||
| 3 1 | 1 2 | 16 | | -0.247096 |
|
||
| 7 5 | 1 1 | 66 | | -0.073133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.562298 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.405922 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.559657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9334
|
||
|
||
|
||
Printed all single excitations greater than 0.058962
|
||
|
||
|
||
Printed all double excitations greater than 0.191111
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.391717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392226 10.673003
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.392226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392226 10.673023
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.988853208671031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8504 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2708 % / 3.8788 %
|
||
|
||
||T1||/||T2|| : 4.8061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.952928 |
|
||
| 7 5 | 2 1 | 67 | | 0.196416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047838 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.123972 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.082486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.195806
|
||
|
||
|
||
Printed all double excitations greater than 0.040741
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.728722
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6021863412 16.3863238976
|
||
2 0.6227376869 16.9455544600
|
||
3 0.6334371522 17.2367017202
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.778893242535588
|
||
@@ 4 2 -108.758341896892219
|
||
@@ 4 3 -108.747642431623603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5824 %
|
||
|
||
Double Excitation Contribution : 97.4176 %
|
||
|
||
||T1||/||T2|| : 0.1628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.101734 |
|
||
| 3 2 | 1 1 | 17 | | 0.101734 |
|
||
| 4 1 | 1 2 | 9 | | 0.060876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.199484 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.876230 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.209139 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.209168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.032140
|
||
|
||
Printed all double excitations greater than 0.197401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.5369 %
|
||
|
||
Double Excitation Contribution : 37.4631 %
|
||
|
||
||T1||/||T2|| : 1.2920
|
||
|
||
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 | | 0.553899 |
|
||
| 3 2 | 1 1 | 17 | | 0.553899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.187989 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.335148 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.335167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9347
|
||
|
||
Printed all single excitations greater than 0.158161
|
||
|
||
Printed all double excitations greater than 0.122414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.9246 %
|
||
|
||
Double Excitation Contribution : 26.0754 %
|
||
|
||
||T1||/||T2|| : 1.6838
|
||
|
||
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 | | 0.603233 |
|
||
| 3 2 | 1 1 | 17 | | -0.603233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.217685 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.217686 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.217686 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.217685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.171959
|
||
|
||
Printed all double excitations greater than 0.102128
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.633437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.606373 16.500242
|
||
2 0.624066 16.981694
|
||
3 0.634668 17.270201
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.634668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.606321 16.498835
|
||
2 0.624050 16.981259
|
||
3 0.634654 17.269805
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.746425916422567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5564 %
|
||
|
||
Double Excitation Contribution : 96.4436 %
|
||
|
||
||T1||/||T2|| : 0.1920
|
||
|
||
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 | | 0.122638 |
|
||
| 3 2 | 1 1 | 17 | | 0.122638 |
|
||
| 4 1 | 1 2 | 9 | | 0.061889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.201446 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.869485 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.209936 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.210001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.037717
|
||
|
||
Printed all double excitations greater than 0.196411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.6662 %
|
||
|
||
Double Excitation Contribution : 37.3338 %
|
||
|
||
||T1||/||T2|| : 1.2956
|
||
|
||
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 | | 0.554552 |
|
||
| 3 2 | 1 1 | 17 | | 0.554552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.219743 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.325907 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.326004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9359
|
||
|
||
Printed all single excitations greater than 0.158324
|
||
|
||
Printed all double excitations greater than 0.122203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.1121 %
|
||
|
||
Double Excitation Contribution : 24.8879 %
|
||
|
||
||T1||/||T2|| : 1.7372
|
||
|
||
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 | | 0.608130 |
|
||
| 3 2 | 1 1 | 17 | | -0.608130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.211337 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.211339 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.211339 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.211338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.173334
|
||
|
||
Printed all double excitations greater than 0.099776
|
||
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= 0.624050
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.606765 16.510920
|
||
2 0.624196 16.985231
|
||
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= 0.624196
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.606759 16.510755
|
||
2 0.624194 16.985180
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.756885694067947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6893 %
|
||
|
||
Double Excitation Contribution : 96.3107 %
|
||
|
||
||T1||/||T2|| : 0.1957
|
||
|
||
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 | | 0.125236 |
|
||
| 3 2 | 1 1 | 17 | | 0.125235 |
|
||
| 4 1 | 1 2 | 9 | | 0.061968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.201413 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.868469 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.210354 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.210419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
Printed all single excitations greater than 0.038415
|
||
|
||
Printed all double excitations greater than 0.196276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.6258 %
|
||
|
||
Double Excitation Contribution : 37.3742 %
|
||
|
||
||T1||/||T2|| : 1.2945
|
||
|
||
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 | | 0.554381 |
|
||
| 3 2 | 1 1 | 17 | | 0.554381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.223555 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.325211 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.325389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9361
|
||
|
||
Printed all single excitations greater than 0.158273
|
||
|
||
Printed all double excitations greater than 0.122269
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.606759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.607475 16.530233
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.607475
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.607446 16.529433
|
||
|
||
Converged root to diff. 0.000029 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.773634072320618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.9147 %
|
||
|
||
Double Excitation Contribution : 96.0853 %
|
||
|
||
||T1||/||T2|| : 0.2018
|
||
|
||
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 | | 0.129519 |
|
||
| 3 2 | 1 1 | 17 | | 0.129519 |
|
||
| 4 1 | 1 2 | 9 | | 0.062133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.201717 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.867077 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.210071 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.210352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.039571
|
||
|
||
Printed all double excitations greater than 0.196046
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.648499
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5107582448 13.8984388381
|
||
2 0.5598515420 15.2343354111
|
||
3 0.5873952681 15.9838383225
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.870321338964814
|
||
@@ 4 2 -108.821228041736788
|
||
@@ 4 3 -108.793684315712156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0854 % / 98.5710 %
|
||
|
||
||T1||/||T2|| : 0.1167
|
||
|
||
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 | | -0.078088 |
|
||
| 3 2 | 1 1 | 17 | | -0.078088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.480077 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.458231 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.458231 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.480077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9450
|
||
|
||
|
||
Printed all single excitations greater than 0.023183
|
||
|
||
|
||
Printed all double excitations greater than 0.198652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8268 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2748 % / 93.8984 %
|
||
|
||
||T1||/||T2|| : 0.2487
|
||
|
||
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 | | -0.166661 |
|
||
| 3 2 | 1 1 | 17 | | 0.166661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.314637 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.441636 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.424294 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.424294 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.441636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9511
|
||
|
||
|
||
Printed all single excitations greater than 0.048277
|
||
|
||
|
||
Printed all double excitations greater than 0.194086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.2684 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6511 % / 94.0805 %
|
||
|
||
||T1||/||T2|| : 0.2358
|
||
|
||
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 | | -0.158362 |
|
||
| 3 2 | 1 1 | 17 | | 0.158362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | -0.259254 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.804316 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.235050 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.235050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9353
|
||
|
||
|
||
Printed all single excitations greater than 0.045906
|
||
|
||
|
||
Printed all double excitations greater than 0.194660
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.587395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.512437 13.944110
|
||
2 0.562017 15.293252
|
||
3 0.589686 16.046163
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.589686
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.512375 13.942441
|
||
2 0.561940 15.291167
|
||
3 0.589604 16.043935
|
||
|
||
Converged root to diff. 0.000082 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.791475798305768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3686 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0854 % / 98.5460 %
|
||
|
||
||T1||/||T2|| : 0.1178
|
||
|
||
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 | | -0.078858 |
|
||
| 3 2 | 1 1 | 17 | | -0.078858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.479978 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.458073 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.458073 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.479978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9449
|
||
|
||
|
||
Printed all single excitations greater than 0.023397
|
||
|
||
|
||
Printed all double excitations greater than 0.198627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1635 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2712 % / 93.5653 %
|
||
|
||
||T1||/||T2|| : 0.2563
|
||
|
||
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 | | -0.171461 |
|
||
| 3 2 | 1 1 | 17 | | 0.171461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.299922 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.444707 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.424390 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.424390 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.444707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
|
||
Printed all single excitations greater than 0.049653
|
||
|
||
|
||
Printed all double excitations greater than 0.193739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.4009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6566 % / 93.9425 %
|
||
|
||
||T1||/||T2|| : 0.2389
|
||
|
||
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 | | -0.160463 |
|
||
| 3 2 | 1 1 | 17 | | 0.160463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | -0.260200 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.809900 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.227314 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.227314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
|
||
Printed all single excitations greater than 0.046480
|
||
|
||
|
||
Printed all double excitations greater than 0.194524
|
||
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= 0.561940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513116 13.962608
|
||
2 0.562884 15.316844
|
||
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= 0.562884
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513092 13.961931
|
||
2 0.562854 15.316032
|
||
|
||
Converged root to diff. 0.000030 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.818225755120793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0854 % / 98.5357 %
|
||
|
||
||T1||/||T2|| : 0.1182
|
||
|
||
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 | | -0.079170 |
|
||
| 3 2 | 1 1 | 17 | | -0.079170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.479949 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.457998 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.457998 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.479949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9449
|
||
|
||
|
||
Printed all single excitations greater than 0.023485
|
||
|
||
|
||
Printed all double excitations greater than 0.198616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.3139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2696 % / 93.4164 %
|
||
|
||
||T1||/||T2|| : 0.2596
|
||
|
||
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 | | -0.173562 |
|
||
| 3 2 | 1 1 | 17 | | 0.173562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.293307 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.446023 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.424414 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.424414 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.446023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
|
||
Printed all single excitations greater than 0.050255
|
||
|
||
|
||
Printed all double excitations greater than 0.193583
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.513092
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514394 13.997370
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.514394
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514361 13.996463
|
||
|
||
Converged root to diff. 0.000033 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.866719019902234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4011 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0854 % / 98.5134 %
|
||
|
||
||T1||/||T2|| : 0.1192
|
||
|
||
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 | | -0.079848 |
|
||
| 3 2 | 1 1 | 17 | | -0.079848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.479885 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.457858 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.457858 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.479885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
|
||
Printed all single excitations greater than 0.023674
|
||
|
||
|
||
Printed all double excitations greater than 0.198594
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
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= 0.588001
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3021209617 8.2211295670
|
||
2 0.4660454155 12.6817408598
|
||
3 0.5797849313 15.7767505240
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.078958622069891
|
||
@@ 5 2 -108.915034168304359
|
||
@@ 5 3 -108.801294652508332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7932 %
|
||
|
||
Double Excitation Contribution : 4.2068 %
|
||
|
||
||T1||/||T2|| : 4.7719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.681060 |
|
||
| 7 3 | 1 1 | 73 | | 0.681060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.065598 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.050628 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.065598 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.050628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.195748
|
||
|
||
Printed all double excitations greater than 0.041021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0317 %
|
||
|
||
Double Excitation Contribution : 3.9683 %
|
||
|
||
||T1||/||T2|| : 4.9194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 3 2 | 31 | | 0.215538 |
|
||
| 6 2 | 1 1 | 57 | | 0.647899 |
|
||
| 7 3 | 1 1 | 73 | | 0.647899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.047418 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.052549 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.047418 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.052549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.195992
|
||
|
||
Printed all double excitations greater than 0.039841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3530 %
|
||
|
||
Double Excitation Contribution : 7.6470 %
|
||
|
||
||T1||/||T2|| : 3.4752
|
||
|
||
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 | | 0.940125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.078064 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.057489 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.097694 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.097694 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.056976 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.056976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.192201
|
||
|
||
Printed all double excitations greater than 0.055306
|
||
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= 0.579785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.302208 8.223505
|
||
2 0.466272 12.687908
|
||
3 0.579817 15.777611
|
||
|
||
Converged root to diff. -0.000032 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.801263019474746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7944 %
|
||
|
||
Double Excitation Contribution : 4.2056 %
|
||
|
||
||T1||/||T2|| : 4.7726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.681061 |
|
||
| 7 3 | 1 1 | 73 | | 0.681061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.065559 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.050610 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.065559 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.050610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.195749
|
||
|
||
Printed all double excitations greater than 0.041015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0322 %
|
||
|
||
Double Excitation Contribution : 3.9678 %
|
||
|
||
||T1||/||T2|| : 4.9197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 3 2 | 31 | | 0.215671 |
|
||
| 6 2 | 1 1 | 57 | | 0.647837 |
|
||
| 7 3 | 1 1 | 73 | | 0.647837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.047388 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.052541 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.047388 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.052541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
Printed all single excitations greater than 0.195992
|
||
|
||
Printed all double excitations greater than 0.039839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3588 %
|
||
|
||
Double Excitation Contribution : 7.6412 %
|
||
|
||
||T1||/||T2|| : 3.4766
|
||
|
||
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 | | 0.940161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.078016 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.057458 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.097649 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.097649 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.056960 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.056960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.192207
|
||
|
||
Printed all double excitations greater than 0.055286
|
||
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= 0.466272
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.303348 8.254517
|
||
2 0.469160 12.766503
|
||
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= 0.469160
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.303322 8.253801
|
||
2 0.469097 12.764767
|
||
|
||
Converged root to diff. 0.000064 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.911983011263473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8132 %
|
||
|
||
Double Excitation Contribution : 4.1868 %
|
||
|
||
||T1||/||T2|| : 4.7838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.681063 |
|
||
| 7 3 | 1 1 | 73 | | 0.681063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.064889 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.050402 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.064889 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.050402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.195768
|
||
|
||
Printed all double excitations greater than 0.040923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0318 %
|
||
|
||
Double Excitation Contribution : 3.9682 %
|
||
|
||
||T1||/||T2|| : 4.9194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 3 2 | 31 | | 0.217557 |
|
||
| 6 2 | 1 1 | 57 | | 0.646901 |
|
||
| 7 3 | 1 1 | 73 | | 0.646901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.046936 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.052397 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.046936 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.052397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9456
|
||
|
||
Printed all single excitations greater than 0.195992
|
||
|
||
Printed all double excitations greater than 0.039841
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.303322
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304796 8.293908
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.304796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304784 8.293590
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.076295751650193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8373 %
|
||
|
||
Double Excitation Contribution : 4.1627 %
|
||
|
||
||T1||/||T2|| : 4.7982
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.681070 |
|
||
| 7 3 | 1 1 | 73 | | 0.681070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.064058 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.050135 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.064058 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.050135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.195793
|
||
|
||
Printed all double excitations greater than 0.040805
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
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= 0.565144
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2035467899 5.5387899037
|
||
2 0.2477891446 6.7426856157
|
||
3 0.5571682020 15.1613180136
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.177532793915972
|
||
@@ 5 2 -109.133290439220502
|
||
@@ 5 3 -108.823911381803669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3279 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1701 % / 0.5021 %
|
||
|
||
||T1||/||T2|| : 12.1565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.683456 |
|
||
| 7 3 | 1 1 | 73 | | 0.683456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003504 |
|
||
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003493 |
|
||
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003504 |
|
||
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003493 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004623 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003474 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004623 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003474 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010879 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005446 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008205 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004915 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004100 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004349 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003395 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003318 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005274 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004066 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003395 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004066 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003318 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005274 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008205 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009363 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004530 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004915 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006918 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005604 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003930 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003411 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004842 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010879 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005446 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004100 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004349 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003406 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004726 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004361 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007262 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003743 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004051 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007262 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004051 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010243 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003608 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004220 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005169 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010243 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004220 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005169 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005289 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003931 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004212 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004147 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004626 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009789 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004004 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005268 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003369 |
|
||
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003473 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003852 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003774 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011745 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003953 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010613 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006999 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010613 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006999 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006784 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003876 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003443 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004210 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003406 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004726 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004361 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010243 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004220 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004051 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004147 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004626 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007262 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003743 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004051 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005169 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010243 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003608 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004220 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005169 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005289 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003931 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004212 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007262 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010613 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006999 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.003369 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005268 |
|
||
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003473 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006784 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003876 |
|
||
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003443 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.003852 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003774 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011745 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003953 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010613 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006999 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009789 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004004 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004210 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003395 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003395 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009363 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004530 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004842 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006918 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005604 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003930 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.199327
|
||
|
||
|
||
Printed all double excitations greater than 0.003279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2835 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1158 % / 0.6007 %
|
||
|
||
||T1||/||T2|| : 11.7714
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.687412 |
|
||
| 7 3 | 1 1 | 73 | | -0.687412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003436 |
|
||
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003463 |
|
||
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003436 |
|
||
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003463 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004619 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003451 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004619 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003451 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010572 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005105 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.005753 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.012479 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006474 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006462 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004889 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009540 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007136 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004127 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.005095 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004207 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003818 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004139 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005050 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005050 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005586 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005753 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004321 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.012479 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004733 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006474 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009540 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007136 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.005095 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004207 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003818 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004139 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006462 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010572 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005105 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004889 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004127 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003512 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004571 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004445 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007008 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003737 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003977 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010378 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003639 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004466 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005203 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004167 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004804 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004047 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004288 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004574 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004471 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010049 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003997 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005170 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003513 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004027 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.005301 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004321 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.012098 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003963 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010475 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006929 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003439 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004205 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003512 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004571 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004445 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004167 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004574 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004471 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007008 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003737 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003977 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010378 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003639 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004466 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005203 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004804 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004047 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004288 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003439 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003513 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005170 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.005301 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004027 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004321 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.012098 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003963 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010475 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006929 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.010049 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003997 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004205 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004878 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005546 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004057 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.006210 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005767 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004501 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006262 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004322 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004878 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005546 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004057 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005586 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.006210 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004321 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004733 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005767 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004501 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006262 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.199282
|
||
|
||
|
||
Printed all double excitations greater than 0.003386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5689 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4396 % / 1.9915 %
|
||
|
||
||T1||/||T2|| : 6.3351
|
||
|
||
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 | | 0.948192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.048532 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.048532 |
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.033021 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.031193 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.033021 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.031193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9528
|
||
|
||
|
||
Printed all single excitations greater than 0.197554
|
||
|
||
|
||
Printed all double excitations greater than 0.031184
|
||
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= 0.557168
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203578 5.539640
|
||
2 0.247852 6.744394
|
||
3 0.557193 15.162005
|
||
|
||
Converged root to diff. -0.000025 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.823886130753394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3279 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1701 % / 0.5021 %
|
||
|
||
||T1||/||T2|| : 12.1566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.683455 |
|
||
| 7 3 | 1 1 | 73 | | 0.683455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003504 |
|
||
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003493 |
|
||
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003504 |
|
||
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003493 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004623 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003474 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004623 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003474 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010879 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005446 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008205 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004915 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004100 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004349 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003395 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003318 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005274 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004066 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003395 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004066 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003318 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005274 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008205 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009363 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004530 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004915 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006918 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005604 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003930 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003411 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004842 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010879 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005446 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004100 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004349 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003406 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004726 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004361 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007262 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003743 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004051 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007262 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004051 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010243 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003608 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004220 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005169 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010243 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004220 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005169 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005289 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003931 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004212 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004147 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004626 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009788 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004003 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005268 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003369 |
|
||
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003473 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003852 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003774 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011745 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003953 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010613 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006999 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010613 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006999 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006784 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003876 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003443 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004210 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003406 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004726 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004361 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010243 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004220 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004051 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004147 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004626 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007262 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003743 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004051 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005169 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010243 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003608 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004220 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005169 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005289 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003931 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004212 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007262 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010613 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006999 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.003369 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005268 |
|
||
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003473 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006784 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003876 |
|
||
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003443 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.003852 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003774 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011745 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003953 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010613 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006999 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009788 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004003 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004210 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003395 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003395 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009363 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004530 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004842 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006918 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005604 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003930 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.199327
|
||
|
||
|
||
Printed all double excitations greater than 0.003279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2837 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1157 % / 0.6005 %
|
||
|
||
||T1||/||T2|| : 11.7733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.687410 |
|
||
| 7 3 | 1 1 | 73 | | -0.687410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003436 |
|
||
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003463 |
|
||
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003436 |
|
||
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003463 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004618 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003451 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004618 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003451 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010566 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005104 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.005753 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.012483 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006476 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006463 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004884 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009537 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007135 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004125 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.005094 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004207 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003817 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004138 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005050 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005050 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005584 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005753 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004318 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.012483 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004731 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006476 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009537 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007135 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.005094 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004207 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003817 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004138 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006463 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010566 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005104 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004884 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004125 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003512 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004571 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004445 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007006 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003737 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003976 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010375 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003639 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004466 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005203 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004167 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004802 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004045 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004288 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004579 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004469 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010045 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003996 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005169 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003512 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004022 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.005301 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004314 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.012091 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003962 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010471 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006929 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003438 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004205 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003512 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004571 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004445 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004167 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004579 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004469 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007006 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003737 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003976 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010375 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003639 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004466 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005203 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004802 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004045 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004288 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003438 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003512 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005169 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.005301 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004022 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004314 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.012091 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003962 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010471 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006929 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.010045 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003996 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004205 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004878 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005545 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004055 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.006206 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005766 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004500 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006260 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004322 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004878 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005545 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004055 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005584 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.006206 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004318 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004731 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005766 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004500 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006260 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.199282
|
||
|
||
|
||
Printed all double excitations greater than 0.003385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4393 % / 1.9902 %
|
||
|
||
||T1||/||T2|| : 6.3373
|
||
|
||
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 | | 0.948215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.048510 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.048510 |
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.033014 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.031184 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.033014 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.031184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.197556
|
||
|
||
|
||
Printed all double excitations greater than 0.031173
|
||
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= 0.247852
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204829 5.573669
|
||
2 0.249857 6.798942
|
||
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= 0.249857
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204823 5.573504
|
||
2 0.249846 6.798659
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.131233460216365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1691 % / 0.4968 %
|
||
|
||
||T1||/||T2|| : 12.2139
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.683276 |
|
||
| 7 3 | 1 1 | 73 | | 0.683276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003513 |
|
||
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003505 |
|
||
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003513 |
|
||
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003505 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004612 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003475 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004612 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003475 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010740 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005389 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008064 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004854 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004016 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004321 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003388 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003267 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005207 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003943 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003388 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003943 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003267 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005207 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008064 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009381 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004580 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004854 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006838 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005564 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003907 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003393 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004874 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010740 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005389 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004016 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004321 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003402 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004713 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004358 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007208 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003731 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004051 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007208 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004051 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010191 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003594 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004213 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005161 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010191 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004213 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005161 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005246 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003894 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004200 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004105 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004559 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009667 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003965 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005264 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003366 |
|
||
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003477 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003793 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003668 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011636 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003924 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010563 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006989 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010563 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006989 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006755 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003872 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003436 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004198 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003402 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004713 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004358 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010191 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004213 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004051 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004105 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004559 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007208 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003731 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004051 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005161 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010191 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003594 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004213 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005161 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005246 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003894 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004200 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007208 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010563 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006989 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.003366 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005264 |
|
||
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003477 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006755 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003872 |
|
||
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003436 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.003793 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003668 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011636 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003924 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010563 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006989 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009667 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003965 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004198 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003388 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003388 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009381 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004580 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004874 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006838 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005564 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003907 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.199333
|
||
|
||
|
||
Printed all double excitations greater than 0.003264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1143 % / 0.5974 %
|
||
|
||
||T1||/||T2|| : 11.8111
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.687256 |
|
||
| 7 3 | 1 1 | 73 | | -0.687256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003449 |
|
||
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003475 |
|
||
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003449 |
|
||
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003475 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004616 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003453 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004616 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003453 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010428 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005044 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.005921 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.012602 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006612 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006542 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004797 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009471 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007114 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004091 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.005078 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004195 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003793 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004117 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004986 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004986 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005438 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005921 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004267 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.012602 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004654 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006612 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009471 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007114 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.005078 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004195 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003793 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004117 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006542 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010428 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005044 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004797 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004091 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003509 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004561 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004444 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006947 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003729 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003976 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010321 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003629 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004461 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005195 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004161 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004773 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004010 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004279 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004537 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004417 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009946 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003966 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005170 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003499 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003967 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.005291 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004194 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011997 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003936 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010412 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006917 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003430 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004190 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003509 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004561 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004444 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004161 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004537 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004417 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.006947 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003729 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003976 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010321 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003629 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004461 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005195 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004773 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004010 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004279 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003430 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003499 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005170 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.005291 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.003967 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004194 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.011997 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003936 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010412 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006917 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.009946 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003966 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004190 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004855 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005518 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004023 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.006137 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005760 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004473 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006228 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004314 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004855 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005518 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004023 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005438 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.006137 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004267 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004654 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005760 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004473 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006228 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.199287
|
||
|
||
|
||
Printed all double excitations greater than 0.003375
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.204823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204988 5.578001
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.204988
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204987 5.577988
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.176092297611262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3350 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1689 % / 0.4961 %
|
||
|
||
||T1||/||T2|| : 12.2222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.683265 |
|
||
| 7 3 | 1 1 | 73 | | 0.683265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003512 |
|
||
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003506 |
|
||
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003512 |
|
||
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003506 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004611 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003473 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004611 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003473 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010720 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005381 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008045 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004845 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004010 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004316 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003386 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005198 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003931 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003386 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003931 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005198 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008045 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009382 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004584 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004845 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006823 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005556 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003902 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003389 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004878 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010720 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005381 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004010 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004316 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003401 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004710 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004358 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007202 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003730 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004051 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007202 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004051 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010183 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003593 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004212 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005160 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010183 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004212 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005160 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005240 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003890 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004198 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004099 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004552 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009655 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003961 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005263 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003365 |
|
||
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003477 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003788 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003658 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011626 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003920 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010557 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006988 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010557 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006988 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006748 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003870 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003434 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004196 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003401 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004710 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004358 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010183 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004212 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004051 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004099 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004552 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007202 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003730 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004051 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005160 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010183 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003593 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004212 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005160 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005240 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003890 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004198 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007202 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010557 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006988 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.003365 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005263 |
|
||
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003477 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006748 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003870 |
|
||
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003434 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.003788 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003658 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011626 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003920 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010557 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006988 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009655 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003961 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004196 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003386 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003386 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009382 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004584 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004878 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006823 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005556 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003902 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.199334
|
||
|
||
|
||
Printed all double excitations greater than 0.003262
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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= 0.756808
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2878361242 7.8324193660
|
||
2 0.6031387021 16.4122389543
|
||
3 0.7277135995 19.8020943515
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.093243459548461
|
||
@@ 6 2 -108.777940881696992
|
||
@@ 6 3 -108.653365984257277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3565 %
|
||
|
||
Double Excitation Contribution : 7.6435 %
|
||
|
||
||T1||/||T2|| : 3.4761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.942657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.059214 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.161669 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.101702 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.061589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.192205
|
||
|
||
Printed all double excitations greater than 0.055294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6137 %
|
||
|
||
Double Excitation Contribution : 6.3863 %
|
||
|
||
||T1||/||T2|| : 3.8286
|
||
|
||
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 | 33 | | 0.948940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.065204 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.064329 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.053802 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.064769 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.052956 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.057674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.193508
|
||
|
||
Printed all double excitations greater than 0.050542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.4384 %
|
||
|
||
Double Excitation Contribution : 63.5616 %
|
||
|
||
||T1||/||T2|| : 0.7571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | -0.294363 |
|
||
| 6 1 | 1 1 | 1 | | -0.451309 |
|
||
| 6 1 | 2 2 | 18 | | 0.178385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.569820 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.183765 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.431905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9312
|
||
|
||
Printed all single excitations greater than 0.120728
|
||
|
||
Printed all double excitations greater than 0.159451
|
||
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= 0.727714
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287969 7.836032
|
||
2 0.603468 16.421202
|
||
3 0.728621 19.826793
|
||
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= 0.728621
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287965 7.835935
|
||
2 0.603459 16.420955
|
||
3 0.728592 19.825996
|
||
|
||
Converged root to diff. 0.000029 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.652487608869734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3802 %
|
||
|
||
Double Excitation Contribution : 7.6198 %
|
||
|
||
||T1||/||T2|| : 3.4819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.942778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.059137 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.161363 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.101492 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.061463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.192229
|
||
|
||
Printed all double excitations greater than 0.055208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6324 %
|
||
|
||
Double Excitation Contribution : 6.3676 %
|
||
|
||
||T1||/||T2|| : 3.8346
|
||
|
||
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 | 33 | | 0.949037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.064929 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.064285 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.053652 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.064689 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.052781 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.057531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.193528
|
||
|
||
Printed all double excitations greater than 0.050468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.9769 %
|
||
|
||
Double Excitation Contribution : 63.0231 %
|
||
|
||
||T1||/||T2|| : 0.7660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | -0.298237 |
|
||
| 6 1 | 1 1 | 1 | | -0.451512 |
|
||
| 6 1 | 2 2 | 18 | | 0.187916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.567492 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.183012 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.429814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9319
|
||
|
||
Printed all single excitations greater than 0.121617
|
||
|
||
Printed all double excitations greater than 0.158774
|
||
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= 0.603459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288512 7.850813
|
||
2 0.604777 16.456818
|
||
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= 0.604777
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288507 7.850679
|
||
2 0.604765 16.456498
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.776314393713619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4758 %
|
||
|
||
Double Excitation Contribution : 7.5242 %
|
||
|
||
||T1||/||T2|| : 3.5058
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.943263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.058841 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.160134 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.100605 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.060990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.192329
|
||
|
||
Printed all double excitations greater than 0.054861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7129 %
|
||
|
||
Double Excitation Contribution : 6.2871 %
|
||
|
||
||T1||/||T2|| : 3.8608
|
||
|
||
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 | 33 | | 0.949433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.063765 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.063995 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.053081 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.064388 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.052008 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.056982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.193611
|
||
|
||
Printed all double excitations greater than 0.050148
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.288507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289753 7.884576
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.289753
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289749 7.884471
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.091330595024047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6735 %
|
||
|
||
Double Excitation Contribution : 7.3265 %
|
||
|
||
||T1||/||T2|| : 3.5566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.944259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.058185 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.157584 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.098785 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.059974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.192534
|
||
|
||
Printed all double excitations greater than 0.054135
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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= 0.743014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2424767448 6.5981278653
|
||
2 0.5880962917 16.0029141460
|
||
3 0.6824855975 18.5713778107
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.138602838961006
|
||
@@ 6 2 -108.792983292078560
|
||
@@ 6 3 -108.698593986304431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3556 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3053 % / 1.3391 %
|
||
|
||
||T1||/||T2|| : 7.7338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.969507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033568 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.059114 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031504 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.026302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198349
|
||
|
||
|
||
Printed all double excitations greater than 0.025647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1707 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3253 % / 1.5039 %
|
||
|
||
||T1||/||T2|| : 7.3257
|
||
|
||
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 | 33 | | 0.948992 |
|
||
| 5 2 | 3 1 | 35 | | -0.258234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.040420 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.028022 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.028846 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.031812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198162
|
||
|
||
|
||
Printed all double excitations greater than 0.027050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.8403 %
|
||
|
||
Double Excitation Contribution (+/-): 14.6000 % / 66.5598 %
|
||
|
||
||T1||/||T2|| : 0.4818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.304073 |
|
||
| 6 1 | 1 1 | 1 | | -0.256120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.498220 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.358055 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.563171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9228
|
||
|
||
|
||
Printed all single excitations greater than 0.086811
|
||
|
||
|
||
Printed all double excitations greater than 0.180177
|
||
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= 0.682486
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242769 6.606074
|
||
2 0.588735 16.020286
|
||
3 0.684731 18.632485
|
||
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= 0.684731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242763 6.605915
|
||
2 0.588717 16.019816
|
||
3 0.684662 18.630595
|
||
|
||
Converged root to diff. 0.000069 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.696417786869048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3636 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3038 % / 1.3326 %
|
||
|
||
||T1||/||T2|| : 7.7530
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.969536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033515 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.058912 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031389 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.026160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198357
|
||
|
||
|
||
Printed all double excitations greater than 0.025584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3232 % / 1.4913 %
|
||
|
||
||T1||/||T2|| : 7.3561
|
||
|
||
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 | 33 | | 0.948964 |
|
||
| 5 2 | 3 1 | 35 | | -0.258482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.039942 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.027813 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.028687 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.031632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198177
|
||
|
||
|
||
Printed all double excitations greater than 0.026940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.5145 %
|
||
|
||
Double Excitation Contribution (+/-): 14.3463 % / 66.1393 %
|
||
|
||
||T1||/||T2|| : 0.4924
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.311482 |
|
||
| 6 1 | 1 1 | 1 | | -0.259587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.495237 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.354744 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.562100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9227
|
||
|
||
|
||
Printed all single excitations greater than 0.088350
|
||
|
||
|
||
Printed all double excitations greater than 0.179427
|
||
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= 0.588717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243200 6.617813
|
||
2 0.589654 16.045310
|
||
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= 0.589654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243198 6.617751
|
||
2 0.589648 16.045133
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.791431789782294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3017 % / 1.3224 %
|
||
|
||
||T1||/||T2|| : 7.7829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.969581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033435 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.058580 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031206 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198369
|
||
|
||
|
||
Printed all double excitations greater than 0.025488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2078 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3201 % / 1.4721 %
|
||
|
||
||T1||/||T2|| : 7.4025
|
||
|
||
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 | 33 | | 0.948934 |
|
||
| 5 2 | 3 1 | 35 | | -0.258825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.039249 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.027530 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.028458 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.031216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198200
|
||
|
||
|
||
Printed all double excitations greater than 0.026775
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.243198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244593 6.655720
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.244593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244591 6.655649
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.136488971838375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4141 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2949 % / 1.2910 %
|
||
|
||
||T1||/||T2|| : 7.8776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.969728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033155 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.057569 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.030647 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198408
|
||
|
||
|
||
Printed all double excitations greater than 0.025186
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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= 0.756808
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2878361242 7.8324193660
|
||
2 0.6031387021 16.4122389543
|
||
3 0.7277135995 19.8020943515
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.093243459548461
|
||
@@ 7 2 -108.777940881697006
|
||
@@ 7 3 -108.653365984257292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3565 %
|
||
|
||
Double Excitation Contribution : 7.6435 %
|
||
|
||
||T1||/||T2|| : 3.4761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.942657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.059214 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.101702 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.161669 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.192205
|
||
|
||
Printed all double excitations greater than 0.055294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6137 %
|
||
|
||
Double Excitation Contribution : 6.3863 %
|
||
|
||
||T1||/||T2|| : 3.8286
|
||
|
||
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 | 41 | | 0.948940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.064329 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.065204 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.052956 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.053802 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.057674 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.064769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.193508
|
||
|
||
Printed all double excitations greater than 0.050542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.4384 %
|
||
|
||
Double Excitation Contribution : 63.5616 %
|
||
|
||
||T1||/||T2|| : 0.7571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | -0.294363 |
|
||
| 7 1 | 1 1 | 1 | | -0.451309 |
|
||
| 7 1 | 2 2 | 18 | | 0.178385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.183765 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.569820 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.431905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9312
|
||
|
||
Printed all single excitations greater than 0.120728
|
||
|
||
Printed all double excitations greater than 0.159451
|
||
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= 0.727714
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287969 7.836032
|
||
2 0.603468 16.421202
|
||
3 0.728621 19.826793
|
||
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= 0.728621
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287965 7.835935
|
||
2 0.603459 16.420955
|
||
3 0.728592 19.825996
|
||
|
||
Converged root to diff. 0.000029 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.652487608869734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3802 %
|
||
|
||
Double Excitation Contribution : 7.6198 %
|
||
|
||
||T1||/||T2|| : 3.4819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.942778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.059137 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.101492 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.161363 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.192229
|
||
|
||
Printed all double excitations greater than 0.055208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6324 %
|
||
|
||
Double Excitation Contribution : 6.3676 %
|
||
|
||
||T1||/||T2|| : 3.8346
|
||
|
||
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 | 41 | | 0.949037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.064285 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.064929 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.052781 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.053652 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.057531 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.064689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.193528
|
||
|
||
Printed all double excitations greater than 0.050468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.9769 %
|
||
|
||
Double Excitation Contribution : 63.0231 %
|
||
|
||
||T1||/||T2|| : 0.7660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | -0.298237 |
|
||
| 7 1 | 1 1 | 1 | | -0.451512 |
|
||
| 7 1 | 2 2 | 18 | | 0.187916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.183012 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.567492 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.429814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9319
|
||
|
||
Printed all single excitations greater than 0.121617
|
||
|
||
Printed all double excitations greater than 0.158774
|
||
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= 0.603459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288512 7.850813
|
||
2 0.604777 16.456818
|
||
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= 0.604777
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288507 7.850679
|
||
2 0.604765 16.456498
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.776314393713633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4758 %
|
||
|
||
Double Excitation Contribution : 7.5242 %
|
||
|
||
||T1||/||T2|| : 3.5058
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.943263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.058841 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.100605 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.160134 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.060990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.192329
|
||
|
||
Printed all double excitations greater than 0.054861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7129 %
|
||
|
||
Double Excitation Contribution : 6.2871 %
|
||
|
||
||T1||/||T2|| : 3.8608
|
||
|
||
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 | 41 | | 0.949433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.063995 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.063765 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.052008 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.053081 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.056982 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.064388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.193611
|
||
|
||
Printed all double excitations greater than 0.050148
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.288507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289753 7.884576
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.289753
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289749 7.884471
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.091330595024047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6735 %
|
||
|
||
Double Excitation Contribution : 7.3265 %
|
||
|
||
||T1||/||T2|| : 3.5566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.944259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.058185 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.098785 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.157584 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.059974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.192534
|
||
|
||
Printed all double excitations greater than 0.054135
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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= 0.743014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2424767448 6.5981278653
|
||
2 0.5880962917 16.0029141460
|
||
3 0.6824855975 18.5713778107
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.138602838961006
|
||
@@ 7 2 -108.792983292078574
|
||
@@ 7 3 -108.698593986304431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3556 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3053 % / 1.3391 %
|
||
|
||
||T1||/||T2|| : 7.7338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.969507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031504 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.059114 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033568 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.026302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198349
|
||
|
||
|
||
Printed all double excitations greater than 0.025647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1707 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3253 % / 1.5039 %
|
||
|
||
||T1||/||T2|| : 7.3257
|
||
|
||
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 | 41 | | 0.948992 |
|
||
| 5 3 | 3 1 | 43 | | -0.258234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.040420 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.028022 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.028846 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.031812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198162
|
||
|
||
|
||
Printed all double excitations greater than 0.027050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.8403 %
|
||
|
||
Double Excitation Contribution (+/-): 14.6000 % / 66.5598 %
|
||
|
||
||T1||/||T2|| : 0.4818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.304073 |
|
||
| 7 1 | 1 1 | 1 | | -0.256120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.358055 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.498220 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.563171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9228
|
||
|
||
|
||
Printed all single excitations greater than 0.086811
|
||
|
||
|
||
Printed all double excitations greater than 0.180177
|
||
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= 0.682486
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242769 6.606074
|
||
2 0.588735 16.020286
|
||
3 0.684731 18.632485
|
||
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= 0.684731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242763 6.605915
|
||
2 0.588717 16.019816
|
||
3 0.684662 18.630595
|
||
|
||
Converged root to diff. 0.000069 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.696417786869048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3636 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3038 % / 1.3326 %
|
||
|
||
||T1||/||T2|| : 7.7530
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.969536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031389 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.058912 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033515 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.026160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198357
|
||
|
||
|
||
Printed all double excitations greater than 0.025584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3232 % / 1.4913 %
|
||
|
||
||T1||/||T2|| : 7.3561
|
||
|
||
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 | 41 | | 0.948964 |
|
||
| 5 3 | 3 1 | 43 | | -0.258482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.039942 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.027813 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.028687 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.031632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198177
|
||
|
||
|
||
Printed all double excitations greater than 0.026940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.5145 %
|
||
|
||
Double Excitation Contribution (+/-): 14.3463 % / 66.1393 %
|
||
|
||
||T1||/||T2|| : 0.4924
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.311482 |
|
||
| 7 1 | 1 1 | 1 | | -0.259587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.354744 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.495237 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.562100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9227
|
||
|
||
|
||
Printed all single excitations greater than 0.088350
|
||
|
||
|
||
Printed all double excitations greater than 0.179427
|
||
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= 0.588717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243200 6.617813
|
||
2 0.589654 16.045310
|
||
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= 0.589654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243198 6.617751
|
||
2 0.589648 16.045133
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.791431789782308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3017 % / 1.3224 %
|
||
|
||
||T1||/||T2|| : 7.7829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.969581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031206 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.058580 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033435 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198369
|
||
|
||
|
||
Printed all double excitations greater than 0.025488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2078 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3201 % / 1.4721 %
|
||
|
||
||T1||/||T2|| : 7.4025
|
||
|
||
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 | 41 | | 0.948934 |
|
||
| 5 3 | 3 1 | 43 | | -0.258825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.039249 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.027530 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.028458 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.031216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198200
|
||
|
||
|
||
Printed all double excitations greater than 0.026775
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.243198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244593 6.655720
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.244593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244591 6.655649
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.136488971838375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4141 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2949 % / 1.2910 %
|
||
|
||
||T1||/||T2|| : 7.8776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.969728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.030647 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.057569 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033155 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198408
|
||
|
||
|
||
Printed all double excitations greater than 0.025186
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.785913
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2831306739 7.7043775500
|
||
2 0.2997842458 8.1575442937
|
||
3 0.7675844334 20.8870349317
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.097948909849265
|
||
@@ 8 2 -109.081295337940347
|
||
@@ 8 3 -108.613495150350317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2365 %
|
||
|
||
Double Excitation Contribution : 2.7635 %
|
||
|
||
||T1||/||T2|| : 5.9317
|
||
|
||
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 | 33 | | 0.684137 |
|
||
| 7 2 | 1 1 | 17 | | -0.684137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008830 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008830 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010880 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.008266 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.020271 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013283 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.011825 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011207 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007381 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009287 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008111 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.013602 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020772 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013248 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011207 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009403 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012422 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008678 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011705 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008041 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.020271 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013283 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.011825 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011207 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007381 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012422 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008678 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009287 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008111 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011705 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008041 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010880 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.008266 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.013602 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020772 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013248 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011207 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009403 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007190 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.008968 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008818 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020297 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.008728 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008001 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.014258 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008001 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010108 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020297 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.008728 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.010108 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009149 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008362 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008903 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.014258 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.007070 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.007070 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.010551 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010551 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021342 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021342 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013992 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013992 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008984 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007190 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.008968 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008818 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.014258 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008001 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.014258 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008001 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020297 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.008728 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.010108 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020297 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.008728 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010108 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009149 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008362 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008903 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021342 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010551 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.007070 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.007070 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.010551 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021342 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013992 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013992 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008984 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010880 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011207 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008313 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009851 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009070 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014628 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.009000 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007425 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.007524 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.008266 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011207 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.010501 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012422 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010171 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006679 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008216 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008678 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017340 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012210 |
|
||
| 4 1 5 1 | 7 10 1 2 | 55 37 | 21727 | 0.006651 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010880 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011207 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017340 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.009000 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012210 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009070 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.007524 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.008266 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011207 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008313 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.010501 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012422 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010171 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006679 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008216 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008678 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009851 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014628 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007425 |
|
||
| 8 3 1 3 | 6 1 2 1 | 14 70 | 23534 | -0.006651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.197217
|
||
|
||
Printed all double excitations greater than 0.006650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7556 %
|
||
|
||
Double Excitation Contribution : 4.2444 %
|
||
|
||
||T1||/||T2|| : 4.7498
|
||
|
||
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 | 33 | | 0.681059 |
|
||
| 7 2 | 1 1 | 17 | | 0.681059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.067005 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.051026 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.067005 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.051026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.195710
|
||
|
||
Printed all double excitations greater than 0.041204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.8726 %
|
||
|
||
Double Excitation Contribution : 12.1274 %
|
||
|
||
||T1||/||T2|| : 2.6918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.649004 |
|
||
| 7 2 | 2 1 | 18 | | 0.649105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.085321 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.085330 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.075438 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.075447 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.105345 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.071474 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.081744 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.081734 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.071460 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.105334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.187481
|
||
|
||
Printed all double excitations greater than 0.069649
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.767584
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.283352 7.710392
|
||
2 0.300022 8.164006
|
||
3 0.767802 20.892957
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.767802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.283349 7.710325
|
||
2 0.300019 8.163934
|
||
3 0.767800 20.892894
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.613279851017495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2362 %
|
||
|
||
Double Excitation Contribution : 2.7638 %
|
||
|
||
||T1||/||T2|| : 5.9314
|
||
|
||
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 | 33 | | 0.684127 |
|
||
| 7 2 | 1 1 | 17 | | -0.684127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008833 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008833 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010878 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.008263 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.020281 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013308 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.011840 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011206 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007395 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009286 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008112 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.013611 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020791 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013261 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011206 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009415 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012420 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008677 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011703 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008042 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.020281 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013308 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.011840 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011206 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007395 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012420 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008677 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009286 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008112 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011703 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008042 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010878 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.008263 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.013611 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020791 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013261 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011206 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009415 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007190 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.008966 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008819 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020293 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.008728 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008002 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.014253 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008002 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010108 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020293 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.008728 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.010108 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009146 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008357 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008902 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.014253 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.007069 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.007069 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.010551 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010551 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021338 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021338 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013991 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013991 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008981 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007190 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.008966 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008819 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.014253 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008002 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.014253 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008002 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020292 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.008728 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.010108 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020293 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.008728 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010108 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009146 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008357 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008902 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021338 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010551 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.007069 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.007069 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.010551 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021338 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013991 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013991 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008981 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010878 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011206 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008327 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009876 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009067 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014618 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008998 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007423 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.007513 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.008263 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011206 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.010485 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012420 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010161 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006677 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008211 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008677 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017359 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012200 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010878 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011206 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017359 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008998 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012200 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009067 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.007513 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.008263 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011206 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008327 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.010485 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012420 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010161 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006677 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008211 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008677 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009876 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014618 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.197217
|
||
|
||
Printed all double excitations greater than 0.006650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7587 %
|
||
|
||
Double Excitation Contribution : 4.2413 %
|
||
|
||
||T1||/||T2|| : 4.7516
|
||
|
||
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 | 33 | | 0.681056 |
|
||
| 7 2 | 1 1 | 17 | | 0.681056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.066891 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.050979 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.066891 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.050979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.195713
|
||
|
||
Printed all double excitations greater than 0.041189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9171 %
|
||
|
||
Double Excitation Contribution : 12.0829 %
|
||
|
||
||T1||/||T2|| : 2.6974
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.649163 |
|
||
| 7 2 | 2 1 | 18 | | 0.649257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.085212 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.085222 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.075158 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.075167 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.105095 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.071200 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.081591 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.081580 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.071188 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.105083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.187528
|
||
|
||
Printed all double excitations greater than 0.069521
|
||
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= 0.300019
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287838 7.832481
|
||
2 0.304823 8.294658
|
||
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= 0.304823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287803 7.831522
|
||
2 0.304785 8.293624
|
||
|
||
Converged root to diff. 0.000038 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.076294516169085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2327 %
|
||
|
||
Double Excitation Contribution : 2.7673 %
|
||
|
||
||T1||/||T2|| : 5.9276
|
||
|
||
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 | 33 | | 0.683838 |
|
||
| 7 2 | 1 1 | 17 | | -0.683838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008848 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008848 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010822 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.008174 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.020624 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013737 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.012186 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011176 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007612 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009292 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008140 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.013866 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021080 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013538 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011176 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009589 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012347 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008655 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011742 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008090 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.020624 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013737 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.012186 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011176 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007612 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012347 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008655 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009292 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008140 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011742 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008090 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010822 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.008174 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.013866 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021080 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013538 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011176 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009589 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007184 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.008932 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008820 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020177 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.008718 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008008 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.014105 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008008 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010095 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020177 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.008718 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.010095 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009057 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008229 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008855 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.014105 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.007048 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.007048 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.010547 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010547 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021214 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021214 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013974 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013974 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008935 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007184 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.008932 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008820 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.014105 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008008 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.014105 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008008 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020177 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.008718 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.010095 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020177 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.008718 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010095 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009057 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008229 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008855 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021214 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010547 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.007048 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.007048 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.010547 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021214 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013974 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013974 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008935 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010822 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011176 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008541 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010366 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009018 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014468 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008968 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007408 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.007249 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.008174 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011176 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.010088 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012347 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009933 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008117 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008655 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017709 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012018 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010822 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011176 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017709 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008968 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012018 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009018 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.007249 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.008174 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011176 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008541 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.010088 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012347 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009933 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008117 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008655 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010366 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014468 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.197213
|
||
|
||
Printed all double excitations greater than 0.006654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8377 %
|
||
|
||
Double Excitation Contribution : 4.1623 %
|
||
|
||
||T1||/||T2|| : 4.7985
|
||
|
||
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 | 33 | | 0.681069 |
|
||
| 7 2 | 1 1 | 17 | | 0.681069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.064041 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.050133 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.064041 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.050133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.195793
|
||
|
||
Printed all double excitations greater than 0.040803
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.287803
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287931 7.834988
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.287931
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287930 7.834963
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.093149990930840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2326 %
|
||
|
||
Double Excitation Contribution : 2.7674 %
|
||
|
||
||T1||/||T2|| : 5.9275
|
||
|
||
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 | 33 | | 0.683833 |
|
||
| 7 2 | 1 1 | 17 | | -0.683833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008851 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008851 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010822 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.008174 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.020632 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013740 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.012191 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011177 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007617 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009293 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008139 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.013870 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021083 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013542 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011177 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009594 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012347 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008654 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011743 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008089 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.020632 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013740 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.012191 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011177 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007617 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012347 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008654 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009293 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008139 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011743 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008089 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010822 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.008174 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.013870 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021083 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013542 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011177 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009594 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007185 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.008930 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008820 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020174 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.008719 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008009 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.014103 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008009 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010096 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020174 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.008719 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.010096 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009055 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008226 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008854 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.014103 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.007047 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.007047 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.010546 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010546 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021213 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021213 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013975 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013975 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008935 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007185 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.008930 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008820 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.014103 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008009 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.014103 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008009 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020174 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.008719 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.010096 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020174 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.008719 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010096 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009055 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008226 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008854 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021213 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010546 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.007047 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.007047 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.010546 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021213 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013975 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013975 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008935 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010822 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011177 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008548 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010368 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009017 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014464 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008966 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007406 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.007243 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.008174 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011177 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.010085 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012347 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009928 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008115 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008654 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017711 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012014 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010822 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011177 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017711 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008966 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012014 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009017 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.007243 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.008174 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011177 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008548 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.010085 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012347 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009928 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008115 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008654 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010368 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014464 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.197213
|
||
|
||
Printed all double excitations greater than 0.006654
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.780947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2459925931 6.6937989637
|
||
2 0.2750715925 7.4850787880
|
||
3 0.7040482938 19.1581286240
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.135086990680321
|
||
@@ 8 2 -109.106007991308402
|
||
@@ 8 3 -108.677031290014696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2801 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1170 % / 0.6029 %
|
||
|
||
||T1||/||T2|| : 11.7436
|
||
|
||
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 | 33 | | 0.687554 |
|
||
| 7 2 | 1 1 | 17 | | 0.687554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | 0.003425 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | -0.003453 |
|
||
| 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | 0.003425 |
|
||
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | -0.003453 |
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004617 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004617 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003449 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003449 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005528 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006182 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004540 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005784 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004255 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.010737 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008154 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006956 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004211 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005528 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006182 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004540 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005784 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004255 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005720 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.010737 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004363 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008154 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004799 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006956 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004211 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003514 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004579 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004445 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010419 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004469 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003976 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004623 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004513 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003742 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005209 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004171 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003646 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004824 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004076 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004296 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007056 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.010129 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004020 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005166 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003522 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005307 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003445 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.004069 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004420 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.012166 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.003981 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004520 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010518 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006938 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004216 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003514 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004579 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004445 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003742 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007056 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003976 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004171 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003646 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010419 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004469 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005209 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004824 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004076 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004296 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004623 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004513 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010518 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005166 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005307 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003522 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.004069 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004420 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.012166 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.003981 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003445 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004520 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006938 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.010129 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004020 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004216 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004897 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005566 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004443 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006986 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004335 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003676 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004082 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005772 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004962 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006285 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005111 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004156 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004327 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006216 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005927 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003403 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004897 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005566 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004799 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005772 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006216 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005927 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004335 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003403 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004082 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004962 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006285 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005111 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004156 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004327 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005720 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004363 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004443 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006986 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.199279
|
||
|
||
|
||
Printed all double excitations greater than 0.003394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1437 % / 1.0954 %
|
||
|
||
||T1||/||T2|| : 8.9274
|
||
|
||
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 | 33 | | -0.689007 |
|
||
| 7 2 | 1 1 | 17 | | 0.689007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.034466 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.025951 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.034466 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.025951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.198757
|
||
|
||
|
||
Printed all double excitations greater than 0.022264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1404 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7982 % / 96.0614 %
|
||
|
||
||T1||/||T2|| : 0.1801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | -0.087956 |
|
||
| 6 3 | 2 1 | 34 | | -0.038841 |
|
||
| 7 2 | 2 1 | 18 | | -0.038842 |
|
||
| 8 1 | 1 2 | 9 | | 0.131801 |
|
||
| 8 1 | 2 2 | 10 | | 0.048516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.664831 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.664831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
|
||
Printed all single excitations greater than 0.035442
|
||
|
||
|
||
Printed all double excitations greater than 0.196835
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.704048
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.246678 6.712462
|
||
2 0.275944 7.508831
|
||
3 0.706700 19.230288
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.706700
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.246657 6.711888
|
||
2 0.275920 7.508152
|
||
3 0.706611 19.227875
|
||
|
||
Converged root to diff. 0.000089 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.674468155287812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1166 % / 0.6021 %
|
||
|
||
||T1||/||T2|| : 11.7537
|
||
|
||
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 | 33 | | 0.687500 |
|
||
| 7 2 | 1 1 | 17 | | 0.687500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | 0.003429 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | -0.003457 |
|
||
| 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | 0.003429 |
|
||
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | -0.003457 |
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004618 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004618 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003450 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003450 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005551 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006212 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004559 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005776 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004253 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.010732 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008173 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006969 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004223 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005551 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006212 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004559 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005776 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004253 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005672 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.010732 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004346 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008173 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004774 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006969 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004223 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003513 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004576 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004445 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010403 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004468 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003976 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004611 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004497 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003740 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005207 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004170 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003643 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004816 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004065 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004293 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007039 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.010098 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004011 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005168 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003519 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005305 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003443 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.004051 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004380 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.012138 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.003974 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004513 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010501 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006935 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004212 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003513 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004576 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004445 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003740 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007039 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003976 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004170 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003643 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010403 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004468 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005207 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004816 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004065 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004293 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004611 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004497 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010501 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005168 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005305 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003519 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.004051 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004380 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.012138 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.003974 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003443 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004513 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006935 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.010098 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004011 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004212 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004890 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005558 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004472 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006964 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004328 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003671 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004073 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005770 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004933 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006276 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005091 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004145 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004325 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006153 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005953 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004890 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005558 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004774 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005770 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006153 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005953 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004328 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004073 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004933 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006276 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005091 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004145 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004325 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005672 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004346 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004472 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006964 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.199280
|
||
|
||
|
||
Printed all double excitations greater than 0.003391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7676 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1433 % / 1.0891 %
|
||
|
||
||T1||/||T2|| : 8.9523
|
||
|
||
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 | 33 | | -0.688977 |
|
||
| 7 2 | 1 1 | 17 | | 0.688977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.034140 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.025850 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.034140 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.025850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.198764
|
||
|
||
|
||
Printed all double excitations greater than 0.022202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7924 % / 96.0014 %
|
||
|
||
||T1||/||T2|| : 0.1820
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | -0.089142 |
|
||
| 6 3 | 2 1 | 34 | | -0.040108 |
|
||
| 7 2 | 2 1 | 18 | | -0.040109 |
|
||
| 8 1 | 1 2 | 9 | | 0.132666 |
|
||
| 8 1 | 2 2 | 10 | | 0.048598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.664547 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.664547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.035812
|
||
|
||
|
||
Printed all double excitations greater than 0.196768
|
||
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= 0.275920
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249696 6.794562
|
||
2 0.279802 7.613794
|
||
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= 0.279802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249675 6.794001
|
||
2 0.279777 7.613128
|
||
|
||
Converged root to diff. 0.000024 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.101302253459167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2879 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1145 % / 0.5977 %
|
||
|
||
||T1||/||T2|| : 11.8078
|
||
|
||
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 | 33 | | 0.687268 |
|
||
| 7 2 | 1 1 | 17 | | 0.687268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | 0.003448 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | -0.003474 |
|
||
| 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | 0.003448 |
|
||
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | -0.003474 |
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004616 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004616 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003453 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003453 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005641 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006327 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004632 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005738 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004245 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.010705 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008234 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007018 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004266 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005641 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006327 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004632 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005738 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004245 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005451 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.010705 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004270 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008234 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004660 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007018 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004266 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003509 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004561 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004444 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010325 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004461 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003976 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004543 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004421 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003730 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005195 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004161 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003630 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004775 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004013 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004280 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006953 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009954 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003968 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005170 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003500 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005292 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003431 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.003971 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004203 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.012004 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.003938 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004475 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010417 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006918 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004191 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003509 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004561 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004444 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003730 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006953 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003976 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004161 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003630 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010325 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004461 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005195 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004775 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004013 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004280 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004543 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004421 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010417 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005170 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005292 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003500 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.003971 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004203 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.012004 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.003938 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003431 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004475 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006918 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009954 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003968 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004191 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004857 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005520 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004580 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006862 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004294 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003650 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004025 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005760 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004804 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006230 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004992 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004094 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004315 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005877 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006048 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004857 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005520 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004660 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005760 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005877 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006048 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004294 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004025 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004804 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006230 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004992 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004094 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004315 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005451 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004270 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004580 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006862 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.199287
|
||
|
||
|
||
Printed all double excitations greater than 0.003376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7990 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1408 % / 1.0602 %
|
||
|
||
||T1||/||T2|| : 9.0700
|
||
|
||
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 | 33 | | -0.688853 |
|
||
| 7 2 | 1 1 | 17 | | 0.688853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.032706 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.025432 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.032706 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.025432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.198795
|
||
|
||
|
||
Printed all double excitations greater than 0.021918
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249847 6.798681
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249847
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249846 6.798657
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.131233546436334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1143 % / 0.5974 %
|
||
|
||
||T1||/||T2|| : 11.8110
|
||
|
||
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 | 33 | | 0.687260 |
|
||
| 7 2 | 1 1 | 17 | | 0.687260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | 0.003448 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | -0.003475 |
|
||
| 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | 0.003448 |
|
||
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | -0.003475 |
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004617 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004617 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003453 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003453 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005644 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006330 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004635 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005736 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004244 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.010703 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008235 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007019 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004269 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005644 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006330 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004635 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005736 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004244 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005438 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.010703 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004268 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008235 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004654 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007019 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004269 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003509 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004560 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004444 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010321 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004461 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003976 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004538 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004418 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003730 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005195 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004160 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003629 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004773 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004011 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004279 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006949 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009948 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003966 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005170 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003498 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005290 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003430 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.003968 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004196 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.011998 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.003936 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004474 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010414 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006917 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004190 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003509 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004560 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004444 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003730 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006949 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003976 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004160 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003629 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010321 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004461 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005195 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004773 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004011 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004279 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004538 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004418 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010414 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005170 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005290 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003498 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.003968 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004196 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.011998 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.003936 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003430 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004474 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006917 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009948 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003966 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004190 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004855 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005519 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004584 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006855 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004291 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003648 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004023 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005760 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004798 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006228 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004986 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004091 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004315 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005863 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006051 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004855 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005519 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004654 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005760 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005863 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006051 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004291 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004023 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004798 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006228 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004986 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004091 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004315 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005438 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004268 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004584 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006855 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.199287
|
||
|
||
|
||
Printed all double excitations greater than 0.003375
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.9361394768
|
||
Total MP2 energy: -109.3729092211
|
||
Total CC2 energy: -109.3845554826
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5651447 | 15.37837 | 124034.923 | 93.90 |
|
||
| ^1Ag | 2 | 0.6712150 | 18.26469 | 147314.669 | 95.28 |
|
||
| ^1Ag | 3 | 0.6734824 | 18.32639 | 147812.294 | 96.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5334335 | 14.51546 | 117075.119 | 98.04 |
|
||
| ^3Ag | 2 | 0.6519993 | 17.74180 | 143097.306 | 98.92 |
|
||
| ^3Ag | 3 | 0.6647622 | 18.08910 | 145898.440 | 98.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4913674 | 13.37079 | 107842.680 | 90.33 |
|
||
| ^1B3u | 2 | 0.6017548 | 16.37458 | 132069.915 | 96.65 |
|
||
| ^1B3u | 3 | 0.6307229 | 17.16284 | 138427.685 | 94.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4032477 | 10.97293 | 88502.639 | 97.99 |
|
||
| ^3B3u | 2 | 0.5819122 | 15.83464 | 127714.967 | 98.93 |
|
||
| ^3B3u | 3 | 0.6276075 | 17.07807 | 137743.924 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4913674 | 13.37079 | 107842.680 | 90.33 |
|
||
| ^1B2u | 2 | 0.6017548 | 16.37458 | 132069.915 | 96.65 |
|
||
| ^1B2u | 3 | 0.6307229 | 17.16284 | 138427.685 | 94.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4032477 | 10.97293 | 88502.639 | 97.99 |
|
||
| ^3B2u | 2 | 0.5819122 | 15.83464 | 127714.967 | 98.93 |
|
||
| ^3B2u | 3 | 0.6276075 | 17.07807 | 137743.924 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6734825 | 18.32639 | 147812.319 | 96.12 |
|
||
| ^1B1g | 2 | 0.6789065 | 18.47399 | 149002.754 | 96.41 |
|
||
| ^1B1g | 3 | 0.9620777 | 26.17947 | 211151.642 | 94.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6674144 | 18.16127 | 146480.521 | 98.96 |
|
||
| ^3B1g | 2 | 0.6792109 | 18.48227 | 149069.562 | 98.83 |
|
||
| ^3B1g | 3 | 0.9584338 | 26.08031 | 210351.905 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3353434 | 9.12516 | 73599.370 | 97.55 |
|
||
| ^1B1u | 2 | 0.5081725 | 13.82808 | 111530.970 | 96.99 |
|
||
| ^1B1u | 3 | 0.5753282 | 15.65548 | 126269.934 | 93.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2336612 | 6.35824 | 51282.700 | 99.46 |
|
||
| ^3B1u | 2 | 0.2750017 | 7.48318 | 60355.890 | 99.43 |
|
||
| ^3B1u | 3 | 0.5569376 | 15.15504 | 122233.666 | 97.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2958995 | 8.05183 | 64942.426 | 94.80 |
|
||
| ^1B2g | 2 | 0.6358799 | 17.30317 | 139559.498 | 96.36 |
|
||
| ^1B2g | 3 | 0.7489502 | 20.37997 | 164375.573 | 92.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2542553 | 6.91864 | 55802.582 | 98.65 |
|
||
| ^3B2g | 2 | 0.6195271 | 16.85819 | 135970.490 | 98.91 |
|
||
| ^3B2g | 3 | 0.7435775 | 20.23377 | 163196.387 | 97.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2958995 | 8.05183 | 64942.426 | 94.80 |
|
||
| ^1B3g | 2 | 0.6358799 | 17.30317 | 139559.498 | 96.36 |
|
||
| ^1B3g | 3 | 0.7489502 | 20.37997 | 164375.573 | 92.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2542553 | 6.91864 | 55802.582 | 98.65 |
|
||
| ^3B3g | 2 | 0.6195271 | 16.85819 | 135970.490 | 98.91 |
|
||
| ^3B3g | 3 | 0.7435775 | 20.23377 | 163196.387 | 97.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3127417 | 8.51014 | 68638.875 | 97.93 |
|
||
| ^1Au | 2 | 0.3353434 | 9.12516 | 73599.377 | 97.55 |
|
||
| ^1Au | 3 | 0.8055470 | 21.92005 | 176797.132 | 95.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2750012 | 7.48316 | 60355.782 | 99.43 |
|
||
| ^3Au | 2 | 0.3114080 | 8.47384 | 68346.150 | 99.25 |
|
||
| ^3Au | 3 | 0.7993332 | 21.75096 | 175433.359 | 98.73 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8194107865
|
||
2 ^1Ag -108.7133404564
|
||
3 ^1Ag -108.7110731102
|
||
1 ^3Ag -108.8511219878
|
||
2 ^3Ag -108.7325561761
|
||
3 ^3Ag -108.7197932710
|
||
1 ^1B3u -108.8931880745
|
||
2 ^1B3u -108.7828006672
|
||
3 ^1B3u -108.7538325342
|
||
1 ^3B3u -108.9813077861
|
||
2 ^3B3u -108.8026432686
|
||
3 ^3B3u -108.7569479804
|
||
1 ^1B2u -108.8931880745
|
||
2 ^1B2u -108.7828006672
|
||
3 ^1B2u -108.7538325342
|
||
1 ^3B2u -108.9813077861
|
||
2 ^3B2u -108.8026432686
|
||
3 ^3B2u -108.7569479804
|
||
1 ^1B1g -108.7110729944
|
||
2 ^1B1g -108.7056489755
|
||
3 ^1B1g -108.4224778048
|
||
1 ^3B1g -108.7171411132
|
||
2 ^3B1g -108.7053445738
|
||
3 ^3B1g -108.4261216756
|
||
1 ^1B1u -109.0492120755
|
||
2 ^1B1u -108.8763829887
|
||
3 ^1B1u -108.8092273246
|
||
1 ^3B1u -109.1508943079
|
||
2 ^3B1u -109.1095538118
|
||
3 ^3B1u -108.8276179171
|
||
1 ^1B2g -109.0886560133
|
||
2 ^1B2g -108.7486756156
|
||
3 ^1B2g -108.6356052581
|
||
1 ^3B2g -109.1303002072
|
||
2 ^3B2g -108.7650283380
|
||
3 ^3B2g -108.6409780236
|
||
1 ^1B3g -109.0886560133
|
||
2 ^1B3g -108.7486756156
|
||
3 ^1B3g -108.6356052581
|
||
1 ^3B3g -109.1303002072
|
||
2 ^3B3g -108.7650283380
|
||
3 ^3B3g -108.6409780236
|
||
1 ^1Au -109.0718137529
|
||
2 ^1Au -109.0492120457
|
||
3 ^1Au -108.5790084712
|
||
1 ^3Au -109.1095543047
|
||
2 ^3Au -109.0731475055
|
||
3 ^3Au -108.5852222752
|
||
|
||
|
||
Total SCF energy: -108.9361394768
|
||
Total RSTAR energy: -109.3845554826
|
||
Total CCSD energy: -109.3536548942
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5741443 | 15.62326 | 126010.103 | 90.01 |
|
||
| ^1Ag | 2 | 0.5988581 | 16.29576 | 131434.168 | 11.69 |
|
||
| ^1Ag | 3 | 0.6458282 | 17.57388 | 141742.905 | 90.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5416948 | 14.74026 | 118888.255 | 98.39 |
|
||
| ^3Ag | 2 | 0.6366982 | 17.32544 | 139739.101 | 98.64 |
|
||
| ^3Ag | 3 | 0.6673239 | 18.15881 | 146460.655 | 98.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4734786 | 12.88401 | 103916.548 | 79.85 |
|
||
| ^1B3u | 2 | 0.5871366 | 15.97680 | 128861.589 | 95.81 |
|
||
| ^1B3u | 3 | 0.6376787 | 17.35212 | 139954.297 | 92.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3963502 | 10.78524 | 86988.806 | 97.53 |
|
||
| ^3B3u | 2 | 0.5681608 | 15.46044 | 124696.884 | 98.87 |
|
||
| ^3B3u | 3 | 0.6140965 | 16.71042 | 134778.608 | 73.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4734786 | 12.88401 | 103916.548 | 79.85 |
|
||
| ^1B2u | 2 | 0.5871366 | 15.97680 | 128861.589 | 95.81 |
|
||
| ^1B2u | 3 | 0.6376787 | 17.35212 | 139954.297 | 92.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3963502 | 10.78524 | 86988.806 | 97.53 |
|
||
| ^3B2u | 2 | 0.5681608 | 15.46044 | 124696.884 | 98.87 |
|
||
| ^3B2u | 3 | 0.6140965 | 16.71042 | 134778.608 | 73.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6458286 | 17.57389 | 141742.984 | 86.55 |
|
||
| ^1B1g | 2 | 0.6566368 | 17.86800 | 144115.109 | 91.72 |
|
||
| ^1B1g | 3 | 0.7287218 | 19.82953 | 159935.954 | 1.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.5988712 | 16.29611 | 131437.036 | 7.58 |
|
||
| ^3B1g | 2 | 0.6452254 | 17.55748 | 141610.608 | 80.36 |
|
||
| ^3B1g | 3 | 0.6484987 | 17.64655 | 142329.013 | 97.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3113897 | 8.47335 | 68342.143 | 96.17 |
|
||
| ^1B1u | 2 | 0.5067431 | 13.78918 | 111217.247 | 96.32 |
|
||
| ^1B1u | 3 | 0.5880012 | 16.00033 | 129051.343 | 94.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2029493 | 5.52253 | 44542.223 | 99.40 |
|
||
| ^3B1u | 2 | 0.2511363 | 6.83377 | 55118.044 | 99.34 |
|
||
| ^3B1u | 3 | 0.5651438 | 15.37834 | 124034.720 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2927437 | 7.96596 | 64249.813 | 94.16 |
|
||
| ^1B2g | 2 | 0.6209123 | 16.89588 | 136274.500 | 95.24 |
|
||
| ^1B2g | 3 | 0.7568084 | 20.59381 | 166100.250 | 91.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2468403 | 6.71687 | 54175.190 | 98.70 |
|
||
| ^3B2g | 2 | 0.6040344 | 16.43661 | 132570.226 | 98.71 |
|
||
| ^3B2g | 3 | 0.7430141 | 20.21844 | 163072.738 | 97.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2927437 | 7.96596 | 64249.813 | 94.16 |
|
||
| ^1B3g | 2 | 0.6209123 | 16.89588 | 136274.500 | 95.24 |
|
||
| ^1B3g | 3 | 0.7568084 | 20.59381 | 166100.250 | 91.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2468403 | 6.71687 | 54175.190 | 98.70 |
|
||
| ^3B3g | 2 | 0.6040344 | 16.43661 | 132570.226 | 98.71 |
|
||
| ^3B3g | 3 | 0.7430141 | 20.21844 | 163072.738 | 97.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2929242 | 7.97087 | 64289.438 | 97.30 |
|
||
| ^1Au | 2 | 0.3113899 | 8.47335 | 68342.190 | 96.17 |
|
||
| ^1Au | 3 | 0.7859125 | 21.38577 | 172487.859 | 92.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2511359 | 6.83376 | 55117.960 | 99.34 |
|
||
| ^3Au | 2 | 0.2857197 | 7.77483 | 62708.225 | 98.95 |
|
||
| ^3Au | 3 | 0.7809473 | 21.25066 | 171398.118 | 97.92 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7795106132
|
||
2 ^1Ag -108.7547967571
|
||
3 ^1Ag -108.7078266922
|
||
1 ^3Ag -108.8119601413
|
||
2 ^3Ag -108.7169566983
|
||
3 ^3Ag -108.6863310417
|
||
1 ^1B3u -108.8801762585
|
||
2 ^1B3u -108.7665182891
|
||
3 ^1B3u -108.7159761893
|
||
1 ^3B3u -108.9573047265
|
||
2 ^3B3u -108.7854940797
|
||
3 ^3B3u -108.7395583644
|
||
1 ^1B2u -108.8801762585
|
||
2 ^1B2u -108.7665182891
|
||
3 ^1B2u -108.7159761893
|
||
1 ^3B2u -108.9573047265
|
||
2 ^3B2u -108.7854940797
|
||
3 ^3B2u -108.7395583644
|
||
1 ^1B1g -108.7078263331
|
||
2 ^1B1g -108.6970181352
|
||
3 ^1B1g -108.6249330625
|
||
1 ^3B1g -108.7547836902
|
||
2 ^3B1g -108.7084294811
|
||
3 ^3B1g -108.7051561866
|
||
1 ^1B1u -109.0422651773
|
||
2 ^1B1u -108.8469118271
|
||
3 ^1B1u -108.7656537044
|
||
1 ^3B1u -109.1507055900
|
||
2 ^3B1u -109.1025186049
|
||
3 ^3B1u -108.7885111212
|
||
1 ^1B2g -109.0609112039
|
||
2 ^1B2g -108.7327425816
|
||
3 ^1B2g -108.5968464604
|
||
1 ^3B2g -109.1068145623
|
||
2 ^3B2g -108.7496204928
|
||
3 ^3B2g -108.6106408216
|
||
1 ^1B3g -109.0609112039
|
||
2 ^1B3g -108.7327425816
|
||
3 ^1B3g -108.5968464604
|
||
1 ^3B3g -109.1068145623
|
||
2 ^3B3g -108.7496204928
|
||
3 ^3B3g -108.6106408216
|
||
1 ^1Au -109.0607306583
|
||
2 ^1Au -109.0422649607
|
||
3 ^1Au -108.5677423744
|
||
1 ^3Au -109.1025189885
|
||
2 ^3Au -109.0679351972
|
||
3 ^3Au -108.5727076010
|
||
|
||
|
||
Total SCF energy: -108.9361394768
|
||
Total RSTAR energy: -109.3536548942
|
||
Total CC3 energy: -109.3810795838
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5109328 | 13.90319 | 112136.782 | 3.89 |
|
||
| ^1Ag | 2 | 0.5673886 | 15.43943 | 124527.393 | 89.99 |
|
||
| ^1Ag | 3 | 0.6074453 | 16.52943 | 133318.838 | 7.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5345396 | 14.54556 | 117317.871 | 97.92 |
|
||
| ^3Ag | 2 | 0.6223859 | 16.93598 | 136597.916 | 96.94 |
|
||
| ^3Ag | 3 | 0.6593049 | 17.94060 | 144700.699 | 97.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4528897 | 12.32375 | 99397.789 | 62.67 |
|
||
| ^1B3u | 2 | 0.5710978 | 15.54036 | 125341.487 | 94.48 |
|
||
| ^1B3u | 3 | 0.6017944 | 16.37566 | 132078.610 | 34.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3922264 | 10.67302 | 86083.738 | 95.85 |
|
||
| ^3B3u | 2 | 0.5196730 | 14.14102 | 114055.029 | 8.69 |
|
||
| ^3B3u | 3 | 0.5538476 | 15.07096 | 121555.492 | 98.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4528897 | 12.32375 | 99397.789 | 62.67 |
|
||
| ^1B2u | 2 | 0.5710978 | 15.54036 | 125341.487 | 94.48 |
|
||
| ^1B2u | 3 | 0.6017944 | 16.37566 | 132078.610 | 34.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3922264 | 10.67302 | 86083.738 | 95.85 |
|
||
| ^3B2u | 2 | 0.5196730 | 14.14102 | 114055.029 | 8.69 |
|
||
| ^3B2u | 3 | 0.5538476 | 15.07096 | 121555.492 | 98.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6074455 | 16.52943 | 133318.878 | 3.91 |
|
||
| ^1B1g | 2 | 0.6241939 | 16.98518 | 136994.723 | 62.63 |
|
||
| ^1B1g | 3 | 0.6346537 | 17.26980 | 139290.378 | 75.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.5143606 | 13.99646 | 112889.094 | 1.40 |
|
||
| ^3B1g | 2 | 0.5628538 | 15.31603 | 123532.135 | 6.31 |
|
||
| ^3B1g | 3 | 0.5896038 | 16.04394 | 129403.072 | 5.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3047838 | 8.29359 | 66892.319 | 95.84 |
|
||
| ^1B1u | 2 | 0.4690966 | 12.76477 | 102954.796 | 96.03 |
|
||
| ^1B1u | 3 | 0.5798166 | 15.77761 | 127255.026 | 92.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2049873 | 5.57799 | 44989.509 | 99.34 |
|
||
| ^3B1u | 2 | 0.2498461 | 6.79866 | 54834.885 | 99.29 |
|
||
| ^3B1u | 3 | 0.5571935 | 15.16201 | 122289.827 | 97.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2897490 | 7.88447 | 63592.552 | 92.67 |
|
||
| ^1B2g | 2 | 0.6047652 | 16.45650 | 132730.616 | 93.71 |
|
||
| ^1B2g | 3 | 0.7285920 | 19.82600 | 159907.454 | 36.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2445906 | 6.65565 | 53681.434 | 98.41 |
|
||
| ^3B2g | 2 | 0.5896478 | 16.04513 | 129412.731 | 98.21 |
|
||
| ^3B2g | 3 | 0.6846618 | 18.63060 | 150265.894 | 19.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2897490 | 7.88447 | 63592.552 | 92.67 |
|
||
| ^1B3g | 2 | 0.6047652 | 16.45650 | 132730.616 | 93.71 |
|
||
| ^1B3g | 3 | 0.7285920 | 19.82600 | 159907.454 | 36.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2445906 | 6.65565 | 53681.434 | 98.41 |
|
||
| ^3B3g | 2 | 0.5896478 | 16.04513 | 129412.731 | 98.21 |
|
||
| ^3B3g | 3 | 0.6846618 | 18.63060 | 150265.894 | 19.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2879296 | 7.83496 | 63193.241 | 97.23 |
|
||
| ^1Au | 2 | 0.3047851 | 8.29362 | 66892.590 | 95.84 |
|
||
| ^1Au | 3 | 0.7677997 | 20.89289 | 168512.562 | 87.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2498460 | 6.79866 | 54834.866 | 99.29 |
|
||
| ^3Au | 2 | 0.2797773 | 7.61313 | 61404.026 | 98.80 |
|
||
| ^3Au | 3 | 0.7066114 | 19.22788 | 155083.281 | 3.21 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8701468082
|
||
2 ^1Ag -108.8136910284
|
||
3 ^1Ag -108.7736342554
|
||
1 ^3Ag -108.8465400273
|
||
2 ^3Ag -108.7586936787
|
||
3 ^3Ag -108.7217746799
|
||
1 ^1B3u -108.9281899283
|
||
2 ^1B3u -108.8099817438
|
||
3 ^1B3u -108.7792851524
|
||
1 ^3B3u -108.9888532087
|
||
2 ^3B3u -108.8614066300
|
||
3 ^3B3u -108.8272320056
|
||
1 ^1B2u -108.9281899283
|
||
2 ^1B2u -108.8099817438
|
||
3 ^1B2u -108.7792851524
|
||
1 ^3B2u -108.9888532087
|
||
2 ^3B2u -108.8614066300
|
||
3 ^3B2u -108.8272320056
|
||
1 ^1B1g -108.7736340723
|
||
2 ^1B1g -108.7568856941
|
||
3 ^1B1g -108.7464259164
|
||
1 ^3B1g -108.8667190199
|
||
2 ^3B1g -108.8182257551
|
||
3 ^3B1g -108.7914757983
|
||
1 ^1B1u -109.0762957517
|
||
2 ^1B1u -108.9119830113
|
||
3 ^1B1u -108.8012630195
|
||
1 ^3B1u -109.1760922976
|
||
2 ^3B1u -109.1312334602
|
||
3 ^3B1u -108.8238861308
|
||
1 ^1B2g -109.0913305950
|
||
2 ^1B2g -108.7763143937
|
||
3 ^1B2g -108.6524876089
|
||
1 ^3B2g -109.1364889718
|
||
2 ^3B2g -108.7914317898
|
||
3 ^3B2g -108.6964177869
|
||
1 ^1B3g -109.0913305950
|
||
2 ^1B3g -108.7763143937
|
||
3 ^1B3g -108.6524876089
|
||
1 ^3B3g -109.1364889718
|
||
2 ^3B3g -108.7914317898
|
||
3 ^3B3g -108.6964177869
|
||
1 ^1Au -109.0931499909
|
||
2 ^1Au -109.0762945162
|
||
3 ^1Au -108.6132798510
|
||
1 ^3Au -109.1312335464
|
||
2 ^3Au -109.1013022535
|
||
3 ^3Au -108.6744681553
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 58588.401 14726.633
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 13:27:17 2020
|
||
Host name : nazare021.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 16 hours 16 minutes 32 seconds
|
||
Total wall time used in DALTON: 4 hours 5 minutes 28 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 13:27:17 2020
|
||
Host name : nazare021.cluster
|