17035 lines
754 KiB
Plaintext
17035 lines
754 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 11:42:51 2019
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Host name : nazare086.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-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
|
||
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-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 1.900
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.95000000 Isotope 1
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|
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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||
|
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* Character table
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||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
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* Direct product table
|
||
|
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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
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 1.005437 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.005437
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 9.602771 0.000000 1.000000 0.000000
|
||
IC 9.602771 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 52628.46 MHz ( 1.755496 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 42.631578947368 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F pz 13 - 14
|
||
6 F pz 19 - 20
|
||
7 F pz 25 - 26
|
||
8 F dxx 27 + 28
|
||
9 F dyy 33 + 34
|
||
10 F dzz 37 + 38
|
||
11 F dxx 39 + 40
|
||
12 F dyy 45 + 46
|
||
13 F dzz 49 + 50
|
||
14 F fxxz 55 - 56
|
||
15 F fyyz 65 - 66
|
||
16 F fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 F px 9 + 10
|
||
18 F px 15 + 16
|
||
19 F px 21 + 22
|
||
20 F dxz 31 - 32
|
||
21 F dxz 43 - 44
|
||
22 F fxxx 51 + 52
|
||
23 F fxyy 57 + 58
|
||
24 F fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 F py 11 + 12
|
||
26 F py 17 + 18
|
||
27 F py 23 + 24
|
||
28 F dyz 35 - 36
|
||
29 F dyz 47 - 48
|
||
30 F fxxy 53 + 54
|
||
31 F fyyy 63 + 64
|
||
32 F fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 F dxy 29 + 30
|
||
34 F dxy 41 + 42
|
||
35 F fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 F s 1 - 2
|
||
37 F s 3 - 4
|
||
38 F s 5 - 6
|
||
39 F s 7 - 8
|
||
40 F pz 13 + 14
|
||
41 F pz 19 + 20
|
||
42 F pz 25 + 26
|
||
43 F dxx 27 - 28
|
||
44 F dyy 33 - 34
|
||
45 F dzz 37 - 38
|
||
46 F dxx 39 - 40
|
||
47 F dyy 45 - 46
|
||
48 F dzz 49 - 50
|
||
49 F fxxz 55 + 56
|
||
50 F fyyz 65 + 66
|
||
51 F fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 F px 9 - 10
|
||
53 F px 15 - 16
|
||
54 F px 21 - 22
|
||
55 F dxz 31 + 32
|
||
56 F dxz 43 + 44
|
||
57 F fxxx 51 - 52
|
||
58 F fxyy 57 - 58
|
||
59 F fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 F py 11 - 12
|
||
61 F py 17 - 18
|
||
62 F py 23 - 24
|
||
63 F dyz 35 + 36
|
||
64 F dyz 47 + 48
|
||
65 F fxxy 53 - 54
|
||
66 F fyyy 63 - 64
|
||
67 F fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 F dxy 29 - 30
|
||
69 F dxy 41 - 42
|
||
70 F fxyz 59 + 60
|
||
|
||
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: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.39 seconds
|
||
Total CPU time used in HERMIT: 0.41 seconds
|
||
Total wall time used in HERMIT: 0.12 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.404829 -2.061090 -0.736824
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.876919
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.876919
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.403944 -1.343428 -0.420285
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.583081
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.583081
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:42:51 2019
|
||
Host name : nazare086.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -198.112406918 3.78D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.990090
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.508077149 8.71D-01 -3.96D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.985348
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.532960396 2.20D-01 -2.49D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.992396
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.535031574 5.34D-02 -2.07D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.990074
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.535165603 5.98D-03 -1.34D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.990549
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.535167284 6.95D-04 -1.68D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.990501
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.535167309 6.97D-05 -2.55D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.990505
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.535167309 6.31D-06 -3.18D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.990505
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.535167309 7.04D-07 -2.10D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.535167309497 7.04D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.38118708 -2.16398337 -0.92536924 0.68784800 0.85442202
|
||
1.90951048 2.83138388 3.36181297 4.44143511 6.61316300
|
||
7.27153801 8.70123858 9.22708762 11.04317990 13.91110438
|
||
22.22951402
|
||
|
||
2 B3u -0.98056120 0.79031824 2.07038242 3.77311962 6.66593307
|
||
7.09872358 8.81355035 9.25313855
|
||
|
||
3 B2u -0.98056120 0.79031824 2.07038242 3.77311962 6.66593307
|
||
7.09872358 8.81355035 9.25313855
|
||
|
||
4 B1g 1.90951048 6.61316300 8.70123858
|
||
|
||
5 B1u -26.38009335 -1.34414381 0.53276248 0.96444348 1.38826999
|
||
2.52047541 3.03140849 3.63252810 7.03556201 8.01844737
|
||
8.31413926 9.00355629 10.85726225 13.73782291 19.11372147
|
||
22.39124795
|
||
|
||
6 B2g -0.52551427 0.96124965 3.23601909 4.35323711 7.50370804
|
||
8.90304975 9.38708075 10.45240351
|
||
|
||
7 B3g -0.52551427 0.96124965 3.23601909 4.35323711 7.50370804
|
||
8.90304975 9.38708075 10.45240351
|
||
|
||
8 Au 2.52047541 8.31413926 9.00355629
|
||
|
||
E(LUMO) : 0.53276248 au (symmetry 5)
|
||
- E(HOMO) : -0.52551427 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 1.05827675 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.164 0.032
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.535167309497
|
||
@ Nuclear repulsion: 42.631578947368
|
||
@ Electronic energy: -241.166746256866
|
||
|
||
@ Final gradient norm: 0.000000704037
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:42:51 2019
|
||
Host name : nazare086.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7036 -0.0093 0.0050 0.0361 -0.0348 -0.0000 -0.2255
|
||
2 F :s -0.0110 0.6169 0.2601 -0.1915 -0.0939 -0.0000 -1.0592
|
||
3 F :s 0.0043 -0.0034 -0.0139 -0.5172 -0.0351 -0.0000 0.6120
|
||
4 F :s 0.0010 -0.1016 0.1767 1.9868 -0.0859 0.0000 -0.9126
|
||
5 F :pz -0.0047 -0.2660 0.6607 -0.1363 0.0586 0.0000 0.4118
|
||
6 F :pz 0.0027 0.0286 -0.0161 -0.0934 0.8006 -0.0000 -1.1107
|
||
7 F :pz 0.0015 0.0698 -0.0734 0.0416 -1.1747 -0.0000 0.5845
|
||
8 F :dxx 0.0008 -0.0026 0.0022 -0.0498 0.0066 0.0027 0.0782
|
||
9 F :dyy 0.0008 -0.0026 0.0022 -0.0498 0.0066 -0.0027 0.0782
|
||
10 F :dzz 0.0010 0.0088 -0.0108 -0.0552 -0.0145 -0.0000 0.0604
|
||
11 F :dxx 0.0016 -0.0046 -0.0037 -0.3689 -0.0335 -0.3210 0.6994
|
||
12 F :dyy 0.0016 -0.0046 -0.0037 -0.3689 -0.0335 0.3210 0.6994
|
||
13 F :dzz 0.0013 0.0140 -0.0272 -0.3822 -0.0347 -0.0000 0.0601
|
||
14 F :fxxz -0.0000 0.0003 -0.0020 0.0013 -0.0571 0.0088 0.0706
|
||
15 F :fyyz -0.0000 0.0003 -0.0020 0.0013 -0.0571 -0.0088 0.0706
|
||
16 F :fzzz 0.0000 -0.0049 0.0037 0.0087 -0.0517 0.0000 0.0707
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s 0.6497 -0.1760 -0.0000 0.0124 -0.0000 0.1663
|
||
2 F :s 2.9004 -0.7720 -0.0000 -0.2137 -0.0000 0.5104
|
||
3 F :s -0.7545 0.0136 0.0000 0.0418 0.0000 -0.2778
|
||
4 F :s 0.2093 0.3814 0.0000 -0.2110 -0.0000 -0.0674
|
||
5 F :pz 0.7415 2.3841 0.0000 0.7376 0.0000 0.3480
|
||
6 F :pz -1.4316 -3.5748 -0.0000 -0.0690 -0.0000 -3.6173
|
||
7 F :pz 0.1706 -0.3242 -0.0000 -0.1608 -0.0000 0.4640
|
||
8 F :dxx -0.1160 0.0138 0.0115 -0.1212 -0.4070 -0.1522
|
||
9 F :dyy -0.1160 0.0138 -0.0115 -0.1212 0.4070 -0.1522
|
||
10 F :dzz -0.1170 0.0029 -0.0000 0.2809 0.0000 0.1585
|
||
11 F :dxx -0.5049 -0.0337 -0.0530 0.2072 0.1821 -0.0057
|
||
12 F :dyy -0.5049 -0.0337 0.0530 0.2072 -0.1821 -0.0057
|
||
13 F :dzz -0.8192 0.2742 -0.0000 -0.0747 0.0000 -0.0846
|
||
14 F :fxxz 0.1016 0.2174 -0.3271 0.0640 -0.0004 0.6130
|
||
15 F :fyyz 0.1016 0.2174 0.3271 0.0640 0.0004 0.6130
|
||
16 F :fzzz 0.0863 0.3005 0.0000 -0.1878 0.0000 0.5138
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6681 -0.1808 0.2201 -2.4438 -0.1041 -0.0000 0.0363
|
||
2 F :px 0.0045 -0.8716 0.0937 3.9803 -0.4753 0.0000 3.1278
|
||
3 F :px -0.0596 0.8410 -0.1149 0.2532 0.1369 -0.0000 -0.3915
|
||
4 F :dxz -0.0111 0.0054 0.0144 0.0126 -0.2632 -0.0000 -0.1222
|
||
5 F :dxz -0.0281 0.0412 0.5984 0.1064 0.1952 0.0000 0.0904
|
||
6 F :fxxx -0.0011 0.0616 -0.0054 -0.2883 -0.0088 -0.1421 -0.5508
|
||
7 F :fxyy -0.0011 0.0616 -0.0054 -0.2883 -0.0088 0.4264 -0.5508
|
||
8 F :fxzz 0.0053 0.0597 0.0019 -0.3028 0.4414 -0.0000 -0.4574
|
||
|
||
Orbital 8
|
||
1 F :px 0.0174
|
||
2 F :px 0.1852
|
||
3 F :px -0.0214
|
||
4 F :dxz 0.7895
|
||
5 F :dxz -0.3675
|
||
6 F :fxxx -0.0942
|
||
7 F :fxyy -0.0942
|
||
8 F :fxzz 0.1169
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6681 -0.1808 0.2201 -2.4438 -0.1041 -0.0000 0.0363
|
||
2 F :py 0.0045 -0.8716 0.0937 3.9803 -0.4753 0.0000 3.1278
|
||
3 F :py -0.0596 0.8410 -0.1149 0.2532 0.1369 -0.0000 -0.3915
|
||
4 F :dyz -0.0111 0.0054 0.0144 0.0126 -0.2632 -0.0000 -0.1222
|
||
5 F :dyz -0.0281 0.0412 0.5984 0.1064 0.1952 0.0000 0.0904
|
||
6 F :fxxy -0.0011 0.0616 -0.0054 -0.2883 -0.0088 0.4264 -0.5508
|
||
7 F :fyyy -0.0011 0.0616 -0.0054 -0.2883 -0.0088 -0.1421 -0.5508
|
||
8 F :fyzz 0.0053 0.0597 0.0019 -0.3028 0.4414 0.0000 -0.4574
|
||
|
||
Orbital 8
|
||
1 F :py 0.0174
|
||
2 F :py 0.1852
|
||
3 F :py -0.0214
|
||
4 F :dyz 0.7895
|
||
5 F :dyz -0.3675
|
||
6 F :fxxy -0.0942
|
||
7 F :fyyy -0.0942
|
||
8 F :fyzz 0.1169
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0054 -0.0229 0.8141
|
||
2 F :dxy 0.6420 0.1059 -0.3641
|
||
3 F :fxyz -0.0175 0.6541 0.0008
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7026 0.0044 0.0003 0.0091 -0.1359 -0.0000 -0.0295
|
||
2 F :s -0.0148 0.7026 -0.3647 0.1656 -0.7920 -0.0000 -0.2317
|
||
3 F :s 0.0051 0.0008 0.0188 -0.2102 -0.9023 0.0000 0.3747
|
||
4 F :s -0.0018 0.0804 -2.5829 0.4959 9.9518 -0.0000 1.6987
|
||
5 F :pz -0.0052 0.2254 0.3179 -0.7927 0.2912 -0.0000 -0.8818
|
||
6 F :pz 0.0079 -0.0282 0.0104 -0.1548 -0.1463 0.0000 -0.4601
|
||
7 F :pz 0.0033 -0.0487 1.9079 0.8230 -3.5934 0.0000 -1.0411
|
||
8 F :dxx 0.0010 0.0018 -0.0051 -0.0182 -0.0664 -0.0018 0.0397
|
||
9 F :dyy 0.0010 0.0018 -0.0051 -0.0182 -0.0664 0.0018 0.0397
|
||
10 F :dzz 0.0009 -0.0025 0.0114 -0.0201 -0.0754 0.0000 0.0173
|
||
11 F :dxx 0.0020 0.0046 0.0374 -0.1066 -0.7214 0.3991 0.0457
|
||
12 F :dyy 0.0020 0.0046 0.0374 -0.1066 -0.7214 -0.3991 0.0457
|
||
13 F :dzz 0.0002 -0.0037 -0.0833 -0.3432 -0.5248 0.0000 1.2726
|
||
14 F :fxxz -0.0003 0.0005 0.0058 0.0112 0.0178 0.0033 -0.0196
|
||
15 F :fyyz -0.0003 0.0005 0.0058 0.0112 0.0178 -0.0033 -0.0196
|
||
16 F :fzzz -0.0001 0.0014 0.0201 0.0298 -0.0182 0.0000 -0.0951
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s -0.4552 0.0343 0.1224 0.0000 -0.0000
|
||
2 F :s -2.2634 0.1745 0.6353 0.0000 -0.0000
|
||
3 F :s 1.2987 -0.6536 0.0572 -0.0000 0.0000
|
||
4 F :s -6.2660 0.1751 1.6912 0.0000 -0.0000
|
||
5 F :pz 0.1204 -2.4541 0.7143 -0.0000 -0.0000
|
||
6 F :pz -0.2659 5.7071 -0.3187 0.0000 0.0000
|
||
7 F :pz 1.9377 0.8479 -1.2800 0.0000 0.0000
|
||
8 F :dxx 0.1432 -0.0383 0.1303 0.1594 -0.3836
|
||
9 F :dyy 0.1432 -0.0383 0.1303 -0.1594 0.3836
|
||
10 F :dzz 0.1331 -0.0658 -0.2663 0.0000 0.0000
|
||
11 F :dxx 1.2211 -0.3044 -0.2191 -0.0232 0.2566
|
||
12 F :dyy 1.2211 -0.3044 -0.2191 0.0232 -0.2566
|
||
13 F :dzz 0.8489 -1.2728 0.8005 -0.0000 0.0000
|
||
14 F :fxxz 0.0133 -0.0782 -0.1151 -0.3590 -0.1746
|
||
15 F :fyyz 0.0133 -0.0782 -0.1151 0.3590 0.1746
|
||
16 F :fzzz 0.0103 -0.3686 -0.4058 -0.0000 0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7694 -0.2125 -0.7380 -2.4960 -0.0000 -0.0246 0.2482
|
||
2 F :px 0.0047 -0.8681 0.9094 4.4527 0.0000 2.0237 -3.4051
|
||
3 F :px 0.0848 1.5420 -0.5203 0.1549 -0.0000 -0.5601 0.3084
|
||
4 F :dxz 0.0020 0.0140 -0.0148 0.0071 -0.0000 -0.6712 -0.5190
|
||
5 F :dxz 0.0023 -0.0376 1.1263 -0.5867 0.0000 0.5401 0.5389
|
||
6 F :fxxx 0.0006 0.0584 -0.0714 -0.2934 -0.1467 -0.3314 0.4892
|
||
7 F :fxyy 0.0006 0.0584 -0.0714 -0.2934 0.4400 -0.3314 0.4892
|
||
8 F :fxzz 0.0010 0.0617 -0.0852 -0.3307 -0.0000 -0.3708 0.5108
|
||
|
||
Orbital 8
|
||
1 F :px 0.8074
|
||
2 F :px -2.1572
|
||
3 F :px -0.2725
|
||
4 F :dxz -0.0766
|
||
5 F :dxz 1.0343
|
||
6 F :fxxx 0.3132
|
||
7 F :fxyy 0.3132
|
||
8 F :fxzz -0.5395
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7694 -0.2125 -0.7380 -2.4960 -0.0000 -0.0246 0.2482
|
||
2 F :py 0.0047 -0.8681 0.9094 4.4527 -0.0000 2.0237 -3.4051
|
||
3 F :py 0.0848 1.5420 -0.5203 0.1549 0.0000 -0.5601 0.3084
|
||
4 F :dyz 0.0020 0.0140 -0.0148 0.0071 -0.0000 -0.6712 -0.5190
|
||
5 F :dyz 0.0023 -0.0376 1.1263 -0.5867 0.0000 0.5401 0.5389
|
||
6 F :fxxy 0.0006 0.0584 -0.0714 -0.2934 0.4400 -0.3314 0.4892
|
||
7 F :fyyy 0.0006 0.0584 -0.0714 -0.2934 -0.1467 -0.3314 0.4892
|
||
8 F :fyzz 0.0010 0.0617 -0.0852 -0.3307 0.0000 -0.3708 0.5108
|
||
|
||
Orbital 8
|
||
1 F :py 0.8074
|
||
2 F :py -2.1572
|
||
3 F :py -0.2725
|
||
4 F :dyz -0.0766
|
||
5 F :dyz 1.0343
|
||
6 F :fxxy 0.3132
|
||
7 F :fyyy 0.3132
|
||
8 F :fyzz -0.5395
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0035 -0.3188 -0.7672
|
||
2 F :dxy 0.7982 0.0463 0.5131
|
||
3 F :fxyz 0.0065 0.7180 -0.3492
|
||
|
||
Total CPU time used in SIRIUS : 0.21 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:42:51 2019
|
||
Host name : nazare086.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3812
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.3801
|
||
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 : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.0186720154925410
|
||
Iter. 1: Coupled cluster CC2 energy : -199.0186432813351871
|
||
Iter. 2: Coupled cluster CC2 energy : -199.0210145592886590
|
||
Iter. 3: Coupled cluster CC2 energy : -199.0211795937916577
|
||
Iter. 4: Coupled cluster CC2 energy : -199.0211473575664058
|
||
Iter. 5: Coupled cluster CC2 energy : -199.0211493678208683
|
||
Iter. 6: Coupled cluster CC2 energy : -199.0211500906079891
|
||
Iter. 7: Coupled cluster CC2 energy : -199.0211501107369543
|
||
Iter. 8: Coupled cluster CC2 energy : -199.0211501006491233
|
||
Iter. 9: Coupled cluster CC2 energy : -199.0211501013722568
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.021150101372
|
||
Final 2-norm of the CC vector function: 1.17057232D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.5351673095
|
||
|
||
Total MP2 energy: -199.0186720155
|
||
|
||
Total CC2 energy: -199.0211501014
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 12175
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0370820940 28.2204393166
|
||
2 1.1155356901 30.3552702631
|
||
3 1.1859766785 32.2720670621
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.984068007392580
|
||
@@ 1 2 -197.905614411277838
|
||
@@ 1 3 -197.835173422896730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4966 %
|
||
|
||
Double Excitation Contribution : 2.5034 %
|
||
|
||
||T1||/||T2|| : 6.2406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.691963 |
|
||
| 7 7 | 1 1 | 62 | | -0.691963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.032814 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.032814 |
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.037310 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.037310 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | 6441 | -0.033920 |
|
||
| 7 5 3 1 | 1 2 1 2 | 36 16 | 6665 | 0.033920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.197481
|
||
|
||
Printed all double excitations greater than 0.031644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5997 %
|
||
|
||
Double Excitation Contribution : 3.4003 %
|
||
|
||
||T1||/||T2|| : 5.3300
|
||
|
||
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 | 14 | | -0.276481 |
|
||
| 6 6 | 1 1 | 55 | | 0.635079 |
|
||
| 7 7 | 1 1 | 62 | | 0.635079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.058557 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | 6441 | -0.038956 |
|
||
| 7 5 3 1 | 1 2 1 2 | 36 16 | 6665 | -0.038956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
Printed all single excitations greater than 0.196570
|
||
|
||
Printed all double excitations greater than 0.036880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0104 %
|
||
|
||
Double Excitation Contribution : 2.9896 %
|
||
|
||
||T1||/||T2|| : 5.6964
|
||
|
||
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 | 14 | | 0.919821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.043548 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.043548 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | -0.045931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9230
|
||
|
||
Printed all single excitations greater than 0.196988
|
||
|
||
Printed all double excitations greater than 0.034581
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9654319904 26.2707408180
|
||
2 1.0093050881 27.4645885373
|
||
3 1.1346964660 30.8766614990
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.055718111021889
|
||
@@ 1 2 -198.011845013275888
|
||
@@ 1 3 -197.886453635335357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3322 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3106 % / 0.3573 %
|
||
|
||
||T1||/||T2|| : 12.1957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.652695 |
|
||
| 7 7 | 1 1 | 62 | | 0.652695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.024043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9234
|
||
|
||
|
||
Printed all single excitations greater than 0.199331
|
||
|
||
|
||
Printed all double excitations greater than 0.016344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1394 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2671 % / 0.5936 %
|
||
|
||
||T1||/||T2|| : 10.7328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.688325 |
|
||
| 7 7 | 1 1 | 62 | | 0.688325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.029506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.199138
|
||
|
||
|
||
Printed all double excitations greater than 0.018554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0030 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3323 % / 0.6647 %
|
||
|
||
||T1||/||T2|| : 9.9649
|
||
|
||
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 | 14 | | 0.956103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.021831 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.021831 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.028713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
|
||
Printed all single excitations greater than 0.199000
|
||
|
||
|
||
Printed all double excitations greater than 0.019970
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5691940076 15.4885568304
|
||
2 0.8960976009 24.3840561069
|
||
3 1.1659528479 31.7271909147
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.451956093787942
|
||
@@ 2 2 -198.125052500503386
|
||
@@ 2 3 -197.855197253481549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4378 %
|
||
|
||
Double Excitation Contribution : 2.5622 %
|
||
|
||
||T1||/||T2|| : 6.1668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.932991 |
|
||
| 5 6 | 2 1 | 39 | | -0.305809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.046558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.197421
|
||
|
||
Printed all double excitations greater than 0.032014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8634 %
|
||
|
||
Double Excitation Contribution : 3.1366 %
|
||
|
||
||T1||/||T2|| : 5.5571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.292601 |
|
||
| 5 6 | 2 1 | 39 | | 0.929135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.037202 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.053936 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.046612 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.043908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.196838
|
||
|
||
Printed all double excitations greater than 0.035421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6965 %
|
||
|
||
Double Excitation Contribution : 4.3035 %
|
||
|
||
||T1||/||T2|| : 4.7156
|
||
|
||
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 | 15 | | 0.969529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.053021 |
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.048955 |
|
||
| 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | -0.042148 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.057253 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.073542 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.047378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.195649
|
||
|
||
Printed all double excitations greater than 0.041490
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5133166049 13.9680553561
|
||
2 0.8655635586 23.5531825518
|
||
3 1.1322280123 30.8094914567
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.507833496515303
|
||
@@ 2 2 -198.155586542749205
|
||
@@ 2 3 -197.888922089046190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1716 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2596 % / 0.5688 %
|
||
|
||
||T1||/||T2|| : 10.9416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.915438 |
|
||
| 5 6 | 2 1 | 39 | | -0.372528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.022872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.199170
|
||
|
||
|
||
Printed all double excitations greater than 0.018203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3334 % / 0.7263 %
|
||
|
||
||T1||/||T2|| : 9.6628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.357580 |
|
||
| 5 6 | 2 1 | 39 | | 0.911693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.023262 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.021097 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.023879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.198938
|
||
|
||
|
||
Printed all double excitations greater than 0.020588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5853 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4672 % / 0.9475 %
|
||
|
||
||T1||/||T2|| : 8.3479
|
||
|
||
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 | 15 | | 0.956861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.033209 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.026855 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.035824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.198580
|
||
|
||
|
||
Printed all double excitations greater than 0.023788
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5691940076 15.4885568304
|
||
2 0.8960976009 24.3840561069
|
||
3 1.1659528479 31.7271909147
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.451956093787942
|
||
@@ 3 2 -198.125052500503415
|
||
@@ 3 3 -197.855197253481549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4378 %
|
||
|
||
Double Excitation Contribution : 2.5622 %
|
||
|
||
||T1||/||T2|| : 6.1668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.932991 |
|
||
| 5 7 | 2 1 | 42 | | -0.305809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.046558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.197421
|
||
|
||
Printed all double excitations greater than 0.032014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8634 %
|
||
|
||
Double Excitation Contribution : 3.1366 %
|
||
|
||
||T1||/||T2|| : 5.5571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.292601 |
|
||
| 5 7 | 2 1 | 42 | | 0.929135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.046612 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.053936 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.037202 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.043908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.196838
|
||
|
||
Printed all double excitations greater than 0.035421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6965 %
|
||
|
||
Double Excitation Contribution : 4.3035 %
|
||
|
||
||T1||/||T2|| : 4.7156
|
||
|
||
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 | 18 | | 0.969529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.053021 |
|
||
| 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | -0.042148 |
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.048955 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.047378 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.057253 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.073542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.195649
|
||
|
||
Printed all double excitations greater than 0.041490
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5133166049 13.9680553561
|
||
2 0.8655635586 23.5531825518
|
||
3 1.1322280123 30.8094914567
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.507833496515303
|
||
@@ 3 2 -198.155586542749205
|
||
@@ 3 3 -197.888922089046190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1716 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2596 % / 0.5688 %
|
||
|
||
||T1||/||T2|| : 10.9416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.915438 |
|
||
| 5 7 | 2 1 | 42 | | -0.372528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.022872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.199170
|
||
|
||
|
||
Printed all double excitations greater than 0.018203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3334 % / 0.7263 %
|
||
|
||
||T1||/||T2|| : 9.6628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.357580 |
|
||
| 5 7 | 2 1 | 42 | | 0.911693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.023879 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.023262 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.021097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.198938
|
||
|
||
|
||
Printed all double excitations greater than 0.020588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5853 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4672 % / 0.9475 %
|
||
|
||
||T1||/||T2|| : 8.3479
|
||
|
||
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 | 18 | | 0.956861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.033209 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.026855 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.035824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.198580
|
||
|
||
|
||
Printed all double excitations greater than 0.023788
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0333558808 28.1190438981
|
||
2 1.0370822759 28.2204442661
|
||
3 1.2708700254 34.5821325433
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.987794220570123
|
||
@@ 4 2 -197.984067825500887
|
||
@@ 4 3 -197.750280075927378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3281 %
|
||
|
||
Double Excitation Contribution : 2.6719 %
|
||
|
||
||T1||/||T2|| : 6.0354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.689446 |
|
||
| 7 6 | 1 1 | 24 | | 0.689448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.033516 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.033516 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.033516 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.033516 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | 8778 | -0.033452 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | 9261 | 0.033451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.197310
|
||
|
||
Printed all double excitations greater than 0.032692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1380 %
|
||
|
||
Double Excitation Contribution : 2.8620 %
|
||
|
||
||T1||/||T2|| : 5.8258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.690685 |
|
||
| 7 6 | 1 1 | 24 | | 0.690695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.038994 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.035486 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.035485 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.038993 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | 8778 | -0.033858 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | 9261 | -0.033858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.197117
|
||
|
||
Printed all double excitations greater than 0.033835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7232 %
|
||
|
||
Double Excitation Contribution : 4.2768 %
|
||
|
||
||T1||/||T2|| : 4.7310
|
||
|
||
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 | 14 | | 0.687067 |
|
||
| 3 2 | 1 1 | 7 | | 0.687044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 6 2 1 1 | 12 44 | 9951 | -0.053703 |
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.044626 |
|
||
| 6 2 3 6 | 1 2 1 1 | 14 57 | 10434 | -0.053704 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.044627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.195677
|
||
|
||
Printed all double excitations greater than 0.041361
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0093047674 27.4645798097
|
||
2 1.0344217821 28.1480485470
|
||
3 1.2581190989 34.2351621812
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.011845334006267
|
||
@@ 4 2 -197.986728319304007
|
||
@@ 4 3 -197.763031002504107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1394 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2671 % / 0.5936 %
|
||
|
||
||T1||/||T2|| : 10.7328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.688322 |
|
||
| 7 6 | 1 1 | 24 | | 0.688328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005404 |
|
||
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.004696 |
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005133 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.006909 |
|
||
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.004948 |
|
||
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005404 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.006909 |
|
||
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.004948 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005133 |
|
||
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.004465 |
|
||
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004405 |
|
||
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.005475 |
|
||
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.004696 |
|
||
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.005475 |
|
||
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.004465 |
|
||
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004405 |
|
||
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.003928 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | 0.004324 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.007069 |
|
||
| 2 1 3 1 | 1 4 1 2 | 14 17 | (+) 3522 | 0.004318 |
|
||
| 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | 0.006041 |
|
||
| 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | 0.006041 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 30 | (+) 3991 | 0.004318 |
|
||
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.007068 |
|
||
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.008329 |
|
||
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.004355 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011965 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.012043 |
|
||
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.005105 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004126 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.008507 |
|
||
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.003920 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (+) 4523 | -0.003857 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.004816 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005564 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.008131 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007518 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.009361 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.015618 |
|
||
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.013288 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.013889 |
|
||
| 6 5 7 5 | 6 4 1 1 | 36 44 | (+) 4543 | -0.004221 |
|
||
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.005006 |
|
||
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.004355 |
|
||
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.013288 |
|
||
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.008329 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004126 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.008507 |
|
||
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.003920 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (+) 4999 | -0.003857 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.004816 |
|
||
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.005006 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005563 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.008130 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007518 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.009361 |
|
||
| 2 6 3 6 | 4 5 1 1 | 17 59 | (+) 5079 | 0.004220 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.013889 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.015617 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011965 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.012043 |
|
||
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.005105 |
|
||
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.006428 |
|
||
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.006428 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004882 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.007448 |
|
||
| 7 5 2 1 | 3 12 1 1 | 9 12 | (+) 8764 | 0.004163 |
|
||
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.006024 |
|
||
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | 0.004403 |
|
||
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007317 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004882 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.007447 |
|
||
| 7 5 2 1 | 5 11 1 2 | 11 25 | (+) 9247 | 0.004163 |
|
||
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.006023 |
|
||
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004403 |
|
||
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.008078 |
|
||
| 6 5 3 1 | 4 13 1 1 | 17 13 | (-) 8809 | -0.003747 |
|
||
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007317 |
|
||
| 6 5 3 1 | 6 12 1 2 | 19 26 | (-) 9292 | -0.003747 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.007849 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.006874 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.015461 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016115 |
|
||
| 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004078 |
|
||
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.011293 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008651 |
|
||
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004785 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.007849 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.006874 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.015461 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016115 |
|
||
| 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004078 |
|
||
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009261 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.007266 |
|
||
| 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | 0.004254 |
|
||
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.008078 |
|
||
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.009261 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.007266 |
|
||
| 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | 0.004254 |
|
||
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.011293 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008650 |
|
||
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004785 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.004909 |
|
||
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | -0.004009 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.004908 |
|
||
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | -0.004009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.199137
|
||
|
||
|
||
Printed all double excitations greater than 0.003711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2965 % / 0.6837 %
|
||
|
||
||T1||/||T2|| : 10.0510
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.695684 |
|
||
| 7 6 | 1 1 | 24 | | -0.695679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005509 |
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.004252 |
|
||
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | 0.006138 |
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005078 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.007219 |
|
||
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005078 |
|
||
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | 0.005509 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | -0.007219 |
|
||
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | -0.005078 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | 0.005078 |
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1651 | -0.004540 |
|
||
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | -0.004582 |
|
||
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | 0.004493 |
|
||
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | 0.004493 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004252 |
|
||
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.006138 |
|
||
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.004493 |
|
||
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.004582 |
|
||
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004493 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.005605 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.005605 |
|
||
| 8 5 6 6 | 3 5 1 1 | 40 42 | (-) 2254 | 0.004829 |
|
||
| 8 5 6 6 | 1 6 1 1 | 38 43 | (+) 2306 | 0.004023 |
|
||
| 8 5 6 6 | 2 6 1 1 | 39 43 | (-) 2307 | 0.004829 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | 0.007523 |
|
||
| 2 1 3 1 | 1 4 1 2 | 14 17 | (+) 3522 | -0.004723 |
|
||
| 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | 0.007590 |
|
||
| 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | -0.007590 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 30 | (+) 3991 | 0.004723 |
|
||
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.007523 |
|
||
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | 0.008761 |
|
||
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | -0.004443 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | 0.012750 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | -0.012507 |
|
||
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | 0.005268 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | 0.004216 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | -0.008702 |
|
||
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | 0.004015 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | -0.004913 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | 0.005706 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | -0.008336 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | -0.007705 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | 0.009590 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.018687 |
|
||
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | -0.014017 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.015154 |
|
||
| 6 5 7 5 | 6 4 1 1 | 36 44 | (+) 4543 | 0.004611 |
|
||
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | 0.005563 |
|
||
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.004443 |
|
||
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.014017 |
|
||
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.008761 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004216 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.008702 |
|
||
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004016 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.004913 |
|
||
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.005563 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005706 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.008335 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007705 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.009591 |
|
||
| 2 6 3 6 | 4 5 1 1 | 17 59 | (+) 5079 | 0.004611 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.015154 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.018686 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.012750 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.012507 |
|
||
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.005268 |
|
||
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | -0.006706 |
|
||
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.006706 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | 0.005117 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | -0.007769 |
|
||
| 7 5 2 1 | 3 12 1 1 | 9 12 | (+) 8764 | -0.004374 |
|
||
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | 0.006301 |
|
||
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | -0.004574 |
|
||
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | -0.007614 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.005117 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.007769 |
|
||
| 7 5 2 1 | 5 11 1 2 | 11 25 | (+) 9247 | 0.004374 |
|
||
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.006301 |
|
||
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004574 |
|
||
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.010081 |
|
||
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007614 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | -0.008335 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.007377 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | 0.016252 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | -0.016902 |
|
||
| 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | -0.004217 |
|
||
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | -0.012112 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | 0.009091 |
|
||
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | -0.004973 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.008335 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.007377 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.016252 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016902 |
|
||
| 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004217 |
|
||
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009842 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.007478 |
|
||
| 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | 0.004051 |
|
||
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | -0.010081 |
|
||
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | -0.009841 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | 0.007478 |
|
||
| 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | -0.004051 |
|
||
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012113 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.009091 |
|
||
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004973 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.005720 |
|
||
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | 0.005524 |
|
||
| 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | -0.004736 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.005720 |
|
||
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | -0.005524 |
|
||
| 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | 0.004736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199017
|
||
|
||
|
||
Printed all double excitations greater than 0.003960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5189 % / 1.0438 %
|
||
|
||
||T1||/||T2|| : 7.9366
|
||
|
||
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 | 14 | | 0.688320 |
|
||
| 3 2 | 1 1 | 7 | | 0.688474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | 0.026058 |
|
||
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | 0.026050 |
|
||
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | 0.027455 |
|
||
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | 0.027448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.198431
|
||
|
||
|
||
Printed all double excitations greater than 0.025002
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8495968723 23.1187069164
|
||
2 0.8849577852 24.0809263027
|
||
3 1.0221179175 27.8132433608
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.171553229047390
|
||
@@ 5 2 -198.136192316172128
|
||
@@ 5 3 -197.999032183879223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2124 %
|
||
|
||
Double Excitation Contribution : 2.7876 %
|
||
|
||
||T1||/||T2|| : 5.9053
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.695568 |
|
||
| 3 7 | 1 1 | 63 | | 0.695568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | 0.034899 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.034899 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.054134 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.054134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.197193
|
||
|
||
Printed all double excitations greater than 0.033392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8736 %
|
||
|
||
Double Excitation Contribution : 3.1264 %
|
||
|
||
||T1||/||T2|| : 5.5665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.659256 |
|
||
| 3 7 | 1 1 | 63 | | 0.659256 |
|
||
| 5 1 | 1 2 | 15 | | 0.247293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.039438 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.039438 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.052962 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.042681 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.042681 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.052962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.196849
|
||
|
||
Printed all double excitations greater than 0.035363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9497 %
|
||
|
||
Double Excitation Contribution : 3.0503 %
|
||
|
||
||T1||/||T2|| : 5.6377
|
||
|
||
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 | 15 | | 0.929608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.041807 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.070254 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.037393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9339
|
||
|
||
Printed all single excitations greater than 0.196926
|
||
|
||
Printed all double excitations greater than 0.034930
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7969649253 21.6865187842
|
||
2 0.8291930867 22.5634916654
|
||
3 0.9144847740 24.8843965406
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.224185176073121
|
||
@@ 5 2 -198.191957014709459
|
||
@@ 5 3 -198.106665327329921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1997 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3097 % / 0.4906 %
|
||
|
||
||T1||/||T2|| : 11.1333
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.693269 |
|
||
| 3 7 | 1 1 | 63 | | 0.693269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.018335 |
|
||
| 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.018335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.199198
|
||
|
||
|
||
Printed all double excitations greater than 0.017892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2982 % / 0.6248 %
|
||
|
||
||T1||/||T2|| : 10.3607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.700497 |
|
||
| 3 7 | 1 1 | 63 | | -0.700497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.021578 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.021578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199075
|
||
|
||
|
||
Printed all double excitations greater than 0.019214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2668 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2400 % / 0.4932 %
|
||
|
||
||T1||/||T2|| : 11.6357
|
||
|
||
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 | 15 | | 0.906664 |
|
||
| 5 1 | 2 2 | 16 | | -0.393423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.017256 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.017160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.199265
|
||
|
||
|
||
Printed all double excitations greater than 0.017125
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7358342870 20.0230694985
|
||
2 0.9173827515 24.9632545195
|
||
3 0.9866868942 26.8491161735
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.285315814369000
|
||
@@ 6 2 -198.103767349839814
|
||
@@ 6 3 -198.034463207153721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9626 %
|
||
|
||
Double Excitation Contribution : 3.0374 %
|
||
|
||
||T1||/||T2|| : 5.6500
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.975423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.048743 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.045619 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.043258 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.037573 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.052254 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.042516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.196939
|
||
|
||
Printed all double excitations greater than 0.034857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7886 %
|
||
|
||
Double Excitation Contribution : 3.2114 %
|
||
|
||
||T1||/||T2|| : 5.4899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.943954 |
|
||
| 5 2 | 1 1 | 15 | | -0.250601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.046110 |
|
||
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.036791 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.054455 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.045555 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.040916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.196762
|
||
|
||
Printed all double excitations greater than 0.035840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4182 %
|
||
|
||
Double Excitation Contribution : 3.5818 %
|
||
|
||
||T1||/||T2|| : 5.1884
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.231195 |
|
||
| 5 2 | 1 1 | 15 | | 0.889115 |
|
||
| 5 2 | 2 1 | 16 | | -0.330282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.068677 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.039035 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.040393 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.041482 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.049076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.196386
|
||
|
||
Printed all double excitations greater than 0.037851
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7169459295 19.5090911462
|
||
2 0.9039924695 24.5988864110
|
||
3 0.9412834826 25.6136264958
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.304204171842883
|
||
@@ 6 2 -198.117157631852109
|
||
@@ 6 3 -198.079866618760917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9982 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3339 % / 0.6679 %
|
||
|
||
||T1||/||T2|| : 9.9409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.986733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.024131 |
|
||
| 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.023223 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.021248 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.023719 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.021270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.198996
|
||
|
||
|
||
Printed all double excitations greater than 0.020018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9977 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2846 % / 0.7177 %
|
||
|
||
||T1||/||T2|| : 9.9383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.861619 |
|
||
| 5 2 | 1 1 | 15 | | -0.479754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.021077 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.022933 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.020487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198995
|
||
|
||
|
||
Printed all double excitations greater than 0.020023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8314 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3843 % / 0.7843 %
|
||
|
||
||T1||/||T2|| : 9.1964
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.472909 |
|
||
| 5 2 | 1 1 | 15 | | 0.771800 |
|
||
| 5 2 | 2 1 | 16 | | -0.387998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.030994 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.028217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198828
|
||
|
||
|
||
Printed all double excitations greater than 0.021620
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 43
|
||
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 0.7358342870 20.0230694985
|
||
2 0.9173827515 24.9632545195
|
||
3 0.9866868942 26.8491161735
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.285315814369000
|
||
@@ 7 2 -198.103767349839814
|
||
@@ 7 3 -198.034463207153721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9626 %
|
||
|
||
Double Excitation Contribution : 3.0374 %
|
||
|
||
||T1||/||T2|| : 5.6500
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.975423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.048743 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.045619 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.037573 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.043258 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.042516 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.052254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.196939
|
||
|
||
Printed all double excitations greater than 0.034857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7886 %
|
||
|
||
Double Excitation Contribution : 3.2114 %
|
||
|
||
||T1||/||T2|| : 5.4899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.943954 |
|
||
| 5 3 | 1 1 | 18 | | -0.250601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.046110 |
|
||
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.036791 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.040916 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.045555 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.054455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.196762
|
||
|
||
Printed all double excitations greater than 0.035840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4182 %
|
||
|
||
Double Excitation Contribution : 3.5818 %
|
||
|
||
||T1||/||T2|| : 5.1884
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.231195 |
|
||
| 5 3 | 1 1 | 18 | | 0.889115 |
|
||
| 5 3 | 2 1 | 19 | | -0.330282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.068677 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.040393 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.039035 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.049076 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.041482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.196386
|
||
|
||
Printed all double excitations greater than 0.037851
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 43
|
||
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 0.7169459295 19.5090911462
|
||
2 0.9039924695 24.5988864110
|
||
3 0.9412834826 25.6136264958
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.304204171842883
|
||
@@ 7 2 -198.117157631852109
|
||
@@ 7 3 -198.079866618760917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9982 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3339 % / 0.6679 %
|
||
|
||
||T1||/||T2|| : 9.9409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.986733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.024131 |
|
||
| 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.023223 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.021248 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.021270 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.023719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.198996
|
||
|
||
|
||
Printed all double excitations greater than 0.020018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9977 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2846 % / 0.7177 %
|
||
|
||
||T1||/||T2|| : 9.9383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.861619 |
|
||
| 5 3 | 1 1 | 18 | | -0.479754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.021077 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.020487 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.022933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198995
|
||
|
||
|
||
Printed all double excitations greater than 0.020023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8314 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3843 % / 0.7843 %
|
||
|
||
||T1||/||T2|| : 9.1964
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.472909 |
|
||
| 5 3 | 1 1 | 18 | | 0.771800 |
|
||
| 5 3 | 2 1 | 19 | | -0.387998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.030994 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.028217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198828
|
||
|
||
|
||
Printed all double excitations greater than 0.021620
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8495967010 23.1187022541
|
||
2 0.8509640716 23.1559103019
|
||
3 1.4582683393 39.6815000620
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.171553400385932
|
||
@@ 8 2 -198.170186029745963
|
||
@@ 8 3 -197.562881762070958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2124 %
|
||
|
||
Double Excitation Contribution : 2.7876 %
|
||
|
||
||T1||/||T2|| : 5.9054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.695601 |
|
||
| 3 6 | 1 1 | 24 | | 0.695536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | 562 | -0.034899 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | 569 | -0.034902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.197193
|
||
|
||
Printed all double excitations greater than 0.033392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3116 %
|
||
|
||
Double Excitation Contribution : 2.6884 %
|
||
|
||
||T1||/||T2|| : 6.0164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.695706 |
|
||
| 3 6 | 1 1 | 24 | | -0.695605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | 562 | 0.034832 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | 569 | -0.034837 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.032962 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.032967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.197293
|
||
|
||
Printed all double excitations greater than 0.032793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.6815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6829 %
|
||
|
||
Double Excitation Contribution : 4.3171 %
|
||
|
||
||T1||/||T2|| : 4.7078
|
||
|
||
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 | 14 | | 0.690479 |
|
||
| 7 2 | 1 1 | 7 | | 0.690528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | 579 | -0.052965 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | 586 | -0.052962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.195635
|
||
|
||
Printed all double excitations greater than 0.041555
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8291938913 22.5635135602
|
||
2 0.8522700169 23.1914468798
|
||
3 1.4452135647 39.3262615736
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.191956210092115
|
||
@@ 8 2 -198.168880084497118
|
||
@@ 8 3 -197.575936536706052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2982 % / 0.6248 %
|
||
|
||
||T1||/||T2|| : 10.3608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.700495 |
|
||
| 3 6 | 1 1 | 24 | | 0.700500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.007916 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.007916 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.004658 |
|
||
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004658 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006444 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006444 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.017220 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.017220 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006332 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005955 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006333 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005956 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.007644 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.007644 |
|
||
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004273 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.004576 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.005294 |
|
||
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004273 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.004577 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.005294 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009231 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.007546 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | -0.006058 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.007546 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009232 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007715 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007716 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.010484 |
|
||
| 1 7 5 6 | 11 2 1 1 | 53 25 | (-) 1709 | 0.003938 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008398 |
|
||
| 2 7 6 6 | 5 2 1 1 | 60 25 | (-) 1716 | 0.003938 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014667 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005009 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009169 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007513 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007845 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.008398 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004537 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004537 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.010484 |
|
||
| 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | -0.003937 |
|
||
| 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.004554 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005081 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005081 |
|
||
| 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | -0.003937 |
|
||
| 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | -0.004554 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007513 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007845 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007687 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009169 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005255 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.008589 |
|
||
| 6 4 1 2 | 1 2 1 1 | 1 16 | (+) 3364 | -0.004511 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016582 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005481 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005153 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.007356 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005087 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005424 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.005002 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005380 |
|
||
| 1 7 6 5 | 5 2 1 1 | 43 32 | (+) 4270 | 0.003898 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004609 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.004849 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.004237 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.004949 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007275 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.004784 |
|
||
| 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | 0.003951 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005255 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.008589 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 19 | (+) 6442 | -0.004511 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016582 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005481 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.007356 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005087 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005154 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.005002 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005380 |
|
||
| 4 6 6 5 | 2 2 1 1 | 40 32 | (+) 7183 | 0.003898 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004609 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005424 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.004237 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.004949 |
|
||
| 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | -0.003951 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.004849 |
|
||
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.004784 |
|
||
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | 0.006058 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007687 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.004695 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011802 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.006645 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004689 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004880 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.008360 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006983 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007518 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.016080 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.012472 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014667 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.014125 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005009 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.006093 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.004695 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.012472 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006645 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004689 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004880 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.008360 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006983 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007518 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.006093 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.014125 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.016080 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199075
|
||
|
||
|
||
Printed all double excitations greater than 0.003843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3216 % / 0.6807 %
|
||
|
||
||T1||/||T2|| : 9.9380
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.701687 |
|
||
| 3 6 | 1 1 | 24 | | -0.701686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.008057 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.008057 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004730 |
|
||
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004730 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | -0.006563 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006563 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.017582 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.017581 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006821 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.006469 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006821 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.006469 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.007872 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.007872 |
|
||
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | 0.004332 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.004847 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.005574 |
|
||
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004332 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.004847 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.005574 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.009489 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.007728 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | 0.006355 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.007728 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009489 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007854 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007854 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.012632 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.009841 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015546 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005673 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.009365 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.008050 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.008111 |
|
||
| 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | 0.004005 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.009841 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.004996 |
|
||
| 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | -0.004006 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | -0.004491 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004996 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.012632 |
|
||
| 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | 0.004604 |
|
||
| 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | 0.004146 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005185 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005185 |
|
||
| 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | -0.004604 |
|
||
| 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | -0.004146 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.008050 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.008111 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007859 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009365 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | -0.005352 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.008805 |
|
||
| 6 4 1 2 | 1 2 1 1 | 1 16 | (+) 3364 | 0.004595 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.016944 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005547 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005152 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.007494 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005152 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.004658 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.005080 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005455 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004658 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.004901 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.004411 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.004901 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.004789 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.006606 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.005181 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005352 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.008805 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 19 | (+) 6442 | -0.004595 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016944 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.005547 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.007494 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005152 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005152 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.005080 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.005455 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.004658 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.004658 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.004411 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.004901 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.004901 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005181 |
|
||
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | 0.006355 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.007859 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.004744 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.011985 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.006731 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.004738 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.004959 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.008486 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.007082 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007626 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.016511 |
|
||
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.004491 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.014776 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.015547 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.014661 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005673 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.006168 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.004743 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.014777 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006731 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004738 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004959 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.008487 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.007082 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007626 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.006168 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.014661 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.016511 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.198995
|
||
|
||
|
||
Printed all double excitations greater than 0.004005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.3263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4407 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5088 % / 1.0504 %
|
||
|
||
||T1||/||T2|| : 7.9456
|
||
|
||
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 | 14 | | 0.699191 |
|
||
| 7 2 | 1 1 | 7 | | 0.699143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.025304 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.026801 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.025305 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.026802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198435
|
||
|
||
|
||
Printed all double excitations greater than 0.024974
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.0211501013722568
|
||
Iter. 1: Coupled cluster CCSD energy : -199.0202612322964058
|
||
Iter. 2: Coupled cluster CCSD energy : -199.0251476203640948
|
||
Iter. 3: Coupled cluster CCSD energy : -199.0253791035721633
|
||
Iter. 4: Coupled cluster CCSD energy : -199.0254051880563964
|
||
Iter. 5: Coupled cluster CCSD energy : -199.0254162416052282
|
||
Iter. 6: Coupled cluster CCSD energy : -199.0254140865241936
|
||
Iter. 7: Coupled cluster CCSD energy : -199.0254136735524924
|
||
Iter. 8: Coupled cluster CCSD energy : -199.0254135637997308
|
||
Iter. 9: Coupled cluster CCSD energy : -199.0254135419735064
|
||
Iter. 10: Coupled cluster CCSD energy : -199.0254135390951831
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.025413539095
|
||
Final 2-norm of the CC vector function: 1.65390022D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.5351673095
|
||
|
||
Total RSTAR energy: -199.0211501014
|
||
|
||
Total CCSD energy: -199.0254135391
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 12175
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0373071197 28.2265625784
|
||
2 1.1198834196 30.4735780021
|
||
3 1.1879939917 32.3269609462
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.988106419376891
|
||
@@ 1 2 -197.905530119457922
|
||
@@ 1 3 -197.837419547434052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0231 %
|
||
|
||
Double Excitation Contribution : 2.9769 %
|
||
|
||
||T1||/||T2|| : 5.7089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.687601 |
|
||
| 7 7 | 1 1 | 62 | | -0.687601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.037719 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.037719 |
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.041752 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.041752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.197001
|
||
|
||
Printed all double excitations greater than 0.034507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7981 %
|
||
|
||
Double Excitation Contribution : 4.2019 %
|
||
|
||
||T1||/||T2|| : 4.7748
|
||
|
||
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 | 14 | | -0.328586 |
|
||
| 6 6 | 1 1 | 55 | | 0.618843 |
|
||
| 7 7 | 1 1 | 62 | | 0.618843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.053404 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.048606 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.048606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9389
|
||
|
||
Printed all single excitations greater than 0.195753
|
||
|
||
Printed all double excitations greater than 0.040997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7315 %
|
||
|
||
Double Excitation Contribution : 3.2685 %
|
||
|
||
||T1||/||T2|| : 5.4401
|
||
|
||
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 | 14 | | 0.899109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.041344 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.041344 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | -0.049976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9024
|
||
|
||
Printed all single excitations greater than 0.196704
|
||
|
||
Printed all double excitations greater than 0.036158
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
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 0.9651875995 26.2640906060
|
||
2 1.0104300803 27.4952011333
|
||
3 1.1348043393 30.8795968798
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.060225939547621
|
||
@@ 1 2 -198.014983458761520
|
||
@@ 1 3 -197.890609199797126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2987 % / 0.3495 %
|
||
|
||
||T1||/||T2|| : 12.3804
|
||
|
||
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 | 27 | | 0.205561 |
|
||
| 3 3 | 1 1 | 34 | | 0.205561 |
|
||
| 6 6 | 1 1 | 55 | | 0.647888 |
|
||
| 7 7 | 1 1 | 62 | | 0.647888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.023793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.199351
|
||
|
||
|
||
Printed all double excitations greater than 0.016102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2092 % / 0.6293 %
|
||
|
||
||T1||/||T2|| : 10.8746
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.684720 |
|
||
| 7 7 | 1 1 | 62 | | 0.684720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.030864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.199160
|
||
|
||
|
||
Printed all double excitations greater than 0.018314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2648 % / 0.7338 %
|
||
|
||
||T1||/||T2|| : 9.9571
|
||
|
||
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 | 14 | | 0.954616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.021556 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.021556 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.030425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
|
||
Printed all single excitations greater than 0.198999
|
||
|
||
|
||
Printed all double excitations greater than 0.019986
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.5711348504 15.5413698499
|
||
2 0.8976188760 24.4254521079
|
||
3 1.1686333319 31.8001305957
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.454278688697570
|
||
@@ 2 2 -198.127794663132192
|
||
@@ 2 3 -197.856780207166736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2030 %
|
||
|
||
Double Excitation Contribution : 2.7970 %
|
||
|
||
||T1||/||T2|| : 5.8951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.927817 |
|
||
| 5 6 | 2 1 | 39 | | -0.316320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.036994 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.046966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.197183
|
||
|
||
Printed all double excitations greater than 0.033449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4238 %
|
||
|
||
Double Excitation Contribution : 3.5762 %
|
||
|
||
||T1||/||T2|| : 5.1926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.305207 |
|
||
| 5 6 | 2 1 | 39 | | 0.921304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.041655 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.062661 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.048328 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.047420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.196391
|
||
|
||
Printed all double excitations greater than 0.037822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1715 %
|
||
|
||
Double Excitation Contribution : 4.8285 %
|
||
|
||
||T1||/||T2|| : 4.4396
|
||
|
||
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 | 15 | | 0.964463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.053172 |
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.052544 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.058547 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.050964 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.083270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.195112
|
||
|
||
Printed all double excitations greater than 0.043948
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.5132741107 13.9668990311
|
||
2 0.8661902505 23.5702357060
|
||
3 1.1332825802 30.8381877084
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.512139428402151
|
||
@@ 2 2 -198.159223288568114
|
||
@@ 2 3 -197.892130958889197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1358 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2155 % / 0.6487 %
|
||
|
||
||T1||/||T2|| : 10.7106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.909614 |
|
||
| 5 6 | 2 1 | 39 | | -0.384862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.019042 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.023630 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.020345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199134
|
||
|
||
|
||
Printed all double excitations greater than 0.018592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2727 % / 0.8389 %
|
||
|
||
||T1||/||T2|| : 9.4316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.372624 |
|
||
| 5 6 | 2 1 | 39 | | 0.902912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.021165 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.022059 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.025858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198885
|
||
|
||
|
||
Printed all double excitations greater than 0.021087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3988 % / 1.1071 %
|
||
|
||
||T1||/||T2|| : 8.0872
|
||
|
||
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 | 15 | | 0.950196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | 0.025466 |
|
||
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.030936 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.032912 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.024998 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.041490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9528
|
||
|
||
|
||
Printed all single excitations greater than 0.198488
|
||
|
||
|
||
Printed all double excitations greater than 0.024544
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.5711348504 15.5413698499
|
||
2 0.8976188760 24.4254521079
|
||
3 1.1686333319 31.8001305957
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.454278688697599
|
||
@@ 3 2 -198.127794663132192
|
||
@@ 3 3 -197.856780207166736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2030 %
|
||
|
||
Double Excitation Contribution : 2.7970 %
|
||
|
||
||T1||/||T2|| : 5.8951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.927817 |
|
||
| 5 7 | 2 1 | 42 | | -0.316320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.036994 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.046966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.197183
|
||
|
||
Printed all double excitations greater than 0.033449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4238 %
|
||
|
||
Double Excitation Contribution : 3.5762 %
|
||
|
||
||T1||/||T2|| : 5.1926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.305207 |
|
||
| 5 7 | 2 1 | 42 | | 0.921304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.041655 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.048328 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.062661 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.047420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.196391
|
||
|
||
Printed all double excitations greater than 0.037822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1715 %
|
||
|
||
Double Excitation Contribution : 4.8285 %
|
||
|
||
||T1||/||T2|| : 4.4396
|
||
|
||
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 | 18 | | 0.964463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.053172 |
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.052544 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.058547 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.050964 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.083270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.195112
|
||
|
||
Printed all double excitations greater than 0.043948
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.5132741107 13.9668990311
|
||
2 0.8661902505 23.5702357060
|
||
3 1.1332825802 30.8381877084
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.512139428402151
|
||
@@ 3 2 -198.159223288568114
|
||
@@ 3 3 -197.892130958889197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1358 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2155 % / 0.6487 %
|
||
|
||
||T1||/||T2|| : 10.7106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.909614 |
|
||
| 5 7 | 2 1 | 42 | | -0.384862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.019042 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.023630 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.020345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199134
|
||
|
||
|
||
Printed all double excitations greater than 0.018592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2727 % / 0.8389 %
|
||
|
||
||T1||/||T2|| : 9.4316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.372624 |
|
||
| 5 7 | 2 1 | 42 | | 0.902912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.025858 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.022059 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.021165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198885
|
||
|
||
|
||
Printed all double excitations greater than 0.021087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3988 % / 1.1071 %
|
||
|
||
||T1||/||T2|| : 8.0872
|
||
|
||
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 | 18 | | 0.950196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | 0.025466 |
|
||
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.030936 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.032912 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.024998 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.041490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9528
|
||
|
||
|
||
Printed all single excitations greater than 0.198488
|
||
|
||
|
||
Printed all double excitations greater than 0.024544
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0349566644 28.1626034359
|
||
2 1.0373072490 28.2265660965
|
||
3 1.2729427199 34.6385334273
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.990456874686060
|
||
@@ 4 2 -197.988106290087671
|
||
@@ 4 3 -197.752470819236976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1362 %
|
||
|
||
Double Excitation Contribution : 2.8638 %
|
||
|
||
||T1||/||T2|| : 5.8240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.685717 |
|
||
| 7 6 | 1 1 | 24 | | 0.685717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.036714 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.036714 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.036714 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.036714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.197115
|
||
|
||
Printed all double excitations greater than 0.033845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5506 %
|
||
|
||
Double Excitation Contribution : 3.4494 %
|
||
|
||
||T1||/||T2|| : 5.2906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.685923 |
|
||
| 7 6 | 1 1 | 24 | | 0.685923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.043941 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.039356 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.039356 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.043941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.196520
|
||
|
||
Printed all double excitations greater than 0.037145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2246 %
|
||
|
||
Double Excitation Contribution : 5.7754 %
|
||
|
||
||T1||/||T2|| : 4.0391
|
||
|
||
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 | 14 | | 0.679631 |
|
||
| 3 2 | 1 1 | 7 | | 0.679625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.066510 |
|
||
| 7 1 2 5 | 6 2 1 1 | 12 44 | 9951 | -0.058831 |
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.051657 |
|
||
| 6 2 3 6 | 1 2 1 1 | 14 57 | 10434 | -0.058832 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.051658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.194139
|
||
|
||
Printed all double excitations greater than 0.048064
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0104284893 27.4951578392
|
||
2 1.0343794053 28.1468954162
|
||
3 1.2627889572 34.3622354896
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.014985049788237
|
||
@@ 4 2 -197.991034133804561
|
||
@@ 4 3 -197.762624581926815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2092 % / 0.6294 %
|
||
|
||
||T1||/||T2|| : 10.8745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.684720 |
|
||
| 7 6 | 1 1 | 24 | | 0.684719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005780 |
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.003745 |
|
||
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.004151 |
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005410 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005226 |
|
||
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.004981 |
|
||
| 8 1 6 2 | 3 6 1 1 | 40 20 | (-) 1066 | -0.003673 |
|
||
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005780 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005226 |
|
||
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.004981 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005410 |
|
||
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.005283 |
|
||
| 8 6 6 5 | 2 1 1 1 | 39 31 | (-) 1659 | -0.004527 |
|
||
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004518 |
|
||
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006031 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.003745 |
|
||
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.004151 |
|
||
| 4 5 2 6 | 3 6 1 1 | 17 43 | (-) 2285 | -0.003673 |
|
||
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006031 |
|
||
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.005283 |
|
||
| 7 5 5 6 | 1 5 1 1 | 31 42 | (-) 2245 | 0.004527 |
|
||
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004518 |
|
||
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.003914 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | 0.004222 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | 0.003985 |
|
||
| 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | 0.003985 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005903 |
|
||
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005903 |
|
||
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007586 |
|
||
| 4 5 1 5 | 2 4 1 1 | 2 44 | (-) 4509 | 0.003739 |
|
||
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.004773 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.010013 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.012134 |
|
||
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004187 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004019 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.010158 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005534 |
|
||
| 2 5 3 5 | 4 4 1 1 | 17 44 | (-) 4524 | -0.003860 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005361 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.009355 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.006603 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.009181 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.017023 |
|
||
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.014210 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.013845 |
|
||
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004081 |
|
||
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.004773 |
|
||
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.014210 |
|
||
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007586 |
|
||
| 4 6 1 6 | 1 3 2 1 | 4 57 | (-) 4992 | 0.003739 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004019 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.010158 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005534 |
|
||
| 3 6 2 6 | 6 3 1 1 | 12 57 | (-) 5000 | 0.003860 |
|
||
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004081 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005361 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.009355 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.006603 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.009181 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.013845 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.017023 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.010013 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.012134 |
|
||
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004187 |
|
||
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.003859 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.003725 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.003859 |
|
||
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004411 |
|
||
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004411 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.006726 |
|
||
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.005778 |
|
||
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | 0.004192 |
|
||
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006496 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.006726 |
|
||
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.005778 |
|
||
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004192 |
|
||
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.006838 |
|
||
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006496 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.007662 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.007051 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.013623 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.015663 |
|
||
| 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004159 |
|
||
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.010817 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007943 |
|
||
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004792 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.007662 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.007051 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.013624 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.015663 |
|
||
| 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004159 |
|
||
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.007720 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006236 |
|
||
| 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | 0.003728 |
|
||
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.006838 |
|
||
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.007720 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006236 |
|
||
| 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | 0.003728 |
|
||
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.010817 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007943 |
|
||
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004792 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.006001 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.006001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.199160
|
||
|
||
|
||
Printed all double excitations greater than 0.003663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9332 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2276 % / 0.8392 %
|
||
|
||
||T1||/||T2|| : 9.6301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.692296 |
|
||
| 7 6 | 1 1 | 24 | | -0.692296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.020780 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.020780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198930
|
||
|
||
|
||
Printed all double excitations greater than 0.020657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4100 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4415 % / 1.1485 %
|
||
|
||
||T1||/||T2|| : 7.8673
|
||
|
||
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 | 14 | | 0.684304 |
|
||
| 3 2 | 1 1 | 7 | | 0.684348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | 0.031366 |
|
||
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | 0.031366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.198404
|
||
|
||
|
||
Printed all double excitations greater than 0.025219
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
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 0.8512244200 23.1629947414
|
||
2 0.8907764767 24.2392609533
|
||
3 1.0238951468 27.8616042309
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.174189119100589
|
||
@@ 5 2 -198.134637062373145
|
||
@@ 5 3 -198.001518392273510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9592 %
|
||
|
||
Double Excitation Contribution : 3.0408 %
|
||
|
||
||T1||/||T2|| : 5.6467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.694187 |
|
||
| 3 7 | 1 1 | 63 | | 0.694187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.055899 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.039606 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.055899 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.039606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.196936
|
||
|
||
Printed all double excitations greater than 0.034876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7428 %
|
||
|
||
Double Excitation Contribution : 3.2572 %
|
||
|
||
||T1||/||T2|| : 5.4499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.656621 |
|
||
| 3 7 | 1 1 | 63 | | 0.656621 |
|
||
| 5 1 | 1 2 | 15 | | 0.253354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.036727 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.036727 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.052343 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.037041 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.037041 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.052343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.196716
|
||
|
||
Printed all double excitations greater than 0.036095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5361 %
|
||
|
||
Double Excitation Contribution : 3.4639 %
|
||
|
||
||T1||/||T2|| : 5.2791
|
||
|
||
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 | 15 | | 0.922021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.039565 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | 994 | -0.038325 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.076144 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.045924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9279
|
||
|
||
Printed all single excitations greater than 0.196506
|
||
|
||
Printed all double excitations greater than 0.037223
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
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 0.7973173185 21.6961078922
|
||
2 0.8307846457 22.6068001901
|
||
3 0.9106867888 24.7810481049
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.228096220548082
|
||
@@ 5 2 -198.194628893387005
|
||
@@ 5 3 -198.114726750296654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2694 % / 0.5134 %
|
||
|
||
||T1||/||T2|| : 11.2584
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.692466 |
|
||
| 3 7 | 1 1 | 63 | | 0.692466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.017946 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.017946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199216
|
||
|
||
|
||
Printed all double excitations greater than 0.017695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0938 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2363 % / 0.6700 %
|
||
|
||
||T1||/||T2|| : 10.4570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.699964 |
|
||
| 3 7 | 1 1 | 63 | | -0.699964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.020421 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.020421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.199092
|
||
|
||
|
||
Printed all double excitations greater than 0.019039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1998 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1990 % / 0.6013 %
|
||
|
||
||T1||/||T2|| : 11.1339
|
||
|
||
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 | 15 | | 0.899614 |
|
||
| 5 1 | 2 2 | 16 | | -0.407706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.019450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.199198
|
||
|
||
|
||
Printed all double excitations greater than 0.017891
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.7383263776 20.0908827329
|
||
2 0.9171862269 24.9579068129
|
||
3 0.9852258189 26.8093582909
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.287087161507912
|
||
@@ 6 2 -198.108227312172687
|
||
@@ 6 3 -198.040187720224679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7031 %
|
||
|
||
Double Excitation Contribution : 3.2969 %
|
||
|
||
||T1||/||T2|| : 5.4158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.973090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.047298 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.046718 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.044503 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.037143 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.059458 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.042829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.196675
|
||
|
||
Printed all double excitations greater than 0.036315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1723 %
|
||
|
||
Double Excitation Contribution : 3.8277 %
|
||
|
||
||T1||/||T2|| : 5.0125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.926524 |
|
||
| 5 2 | 1 1 | 15 | | -0.296906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.043109 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.041988 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.059004 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.044488 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.041685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.196135
|
||
|
||
Printed all double excitations greater than 0.039129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3444 %
|
||
|
||
Double Excitation Contribution : 4.6556 %
|
||
|
||
||T1||/||T2|| : 4.5254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.290072 |
|
||
| 5 2 | 1 1 | 15 | | 0.856374 |
|
||
| 5 2 | 2 1 | 16 | | -0.351726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.079942 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.063161 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.043429 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.063231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195289
|
||
|
||
Printed all double excitations greater than 0.043154
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.7192652034 19.5722017982
|
||
2 0.9027492885 24.5650577357
|
||
3 0.9411210934 25.6092076605
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.306148335708997
|
||
@@ 6 2 -198.122664250557847
|
||
@@ 6 3 -198.084292445697344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0155 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2732 % / 0.7113 %
|
||
|
||
||T1||/||T2|| : 10.0286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.985748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.023789 |
|
||
| 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.020664 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.023827 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.025875 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.022135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.199013
|
||
|
||
|
||
Printed all double excitations greater than 0.019845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2213 % / 0.8634 %
|
||
|
||
||T1||/||T2|| : 9.5491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.834945 |
|
||
| 5 2 | 1 1 | 15 | | -0.518339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.023789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198912
|
||
|
||
|
||
Printed all double excitations greater than 0.020831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3183 % / 0.9703 %
|
||
|
||
||T1||/||T2|| : 8.7522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.536304 |
|
||
| 5 2 | 1 1 | 15 | | 0.721659 |
|
||
| 5 2 | 2 1 | 16 | | -0.398645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.035603 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.029311 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.025448 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.026746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198707
|
||
|
||
|
||
Printed all double excitations greater than 0.022704
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.7383263776 20.0908827329
|
||
2 0.9171862269 24.9579068129
|
||
3 0.9852258189 26.8093582909
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.287087161507912
|
||
@@ 7 2 -198.108227312172687
|
||
@@ 7 3 -198.040187720224708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7031 %
|
||
|
||
Double Excitation Contribution : 3.2969 %
|
||
|
||
||T1||/||T2|| : 5.4158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.973090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.047298 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.046718 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.037143 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.044503 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.042829 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.059458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.196675
|
||
|
||
Printed all double excitations greater than 0.036315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1723 %
|
||
|
||
Double Excitation Contribution : 3.8277 %
|
||
|
||
||T1||/||T2|| : 5.0125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.926524 |
|
||
| 5 3 | 1 1 | 18 | | -0.296906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.043109 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.041988 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.041685 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.044488 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.059004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.196135
|
||
|
||
Printed all double excitations greater than 0.039129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3444 %
|
||
|
||
Double Excitation Contribution : 4.6556 %
|
||
|
||
||T1||/||T2|| : 4.5254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.290072 |
|
||
| 5 3 | 1 1 | 18 | | 0.856374 |
|
||
| 5 3 | 2 1 | 19 | | -0.351726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.079942 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.043429 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.063161 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.063231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195289
|
||
|
||
Printed all double excitations greater than 0.043154
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.7192652034 19.5722017982
|
||
2 0.9027492885 24.5650577357
|
||
3 0.9411210934 25.6092076605
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.306148335708997
|
||
@@ 7 2 -198.122664250557875
|
||
@@ 7 3 -198.084292445697344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0155 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2732 % / 0.7113 %
|
||
|
||
||T1||/||T2|| : 10.0286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.985748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.023789 |
|
||
| 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.020664 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.023827 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.022135 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.025875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.199013
|
||
|
||
|
||
Printed all double excitations greater than 0.019845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2213 % / 0.8634 %
|
||
|
||
||T1||/||T2|| : 9.5491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.834945 |
|
||
| 5 3 | 1 1 | 18 | | -0.518339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.023789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198912
|
||
|
||
|
||
Printed all double excitations greater than 0.020831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3183 % / 0.9703 %
|
||
|
||
||T1||/||T2|| : 8.7522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.536304 |
|
||
| 5 3 | 1 1 | 18 | | 0.721659 |
|
||
| 5 3 | 2 1 | 19 | | -0.398645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.035603 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.029311 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.025448 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.026746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198707
|
||
|
||
|
||
Printed all double excitations greater than 0.022704
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
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 0.8512243128 23.1629918244
|
||
2 0.8526336457 23.2013417242
|
||
3 1.4612486459 39.7625983293
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.174189226298211
|
||
@@ 8 2 -198.172779893367135
|
||
@@ 8 3 -197.564164893216855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9591 %
|
||
|
||
Double Excitation Contribution : 3.0409 %
|
||
|
||
||T1||/||T2|| : 5.6466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.694187 |
|
||
| 3 6 | 1 1 | 24 | | 0.694187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.037493 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.037493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.196936
|
||
|
||
Printed all double excitations greater than 0.034877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1048 %
|
||
|
||
Double Excitation Contribution : 2.8952 %
|
||
|
||
||T1||/||T2|| : 5.7914
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.694437 |
|
||
| 3 6 | 1 1 | 24 | | -0.694437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.036769 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.036769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.197084
|
||
|
||
Printed all double excitations greater than 0.034030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.7626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0888 %
|
||
|
||
Double Excitation Contribution : 4.9112 %
|
||
|
||
||T1||/||T2|| : 4.4002
|
||
|
||
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 | 14 | | 0.687801 |
|
||
| 7 2 | 1 1 | 7 | | 0.687843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | 579 | -0.058672 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | 586 | -0.058669 |
|
||
| 2 7 6 6 | 3 7 1 1 | 58 30 | 2059 | -0.046815 |
|
||
| 1 6 5 7 | 6 4 1 1 | 48 34 | 2325 | -0.046812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195027
|
||
|
||
Printed all double excitations greater than 0.044322
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
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 0.8307841304 22.6067861684
|
||
2 0.8537189718 23.2308749501
|
||
3 1.4476581988 39.3927834517
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.194629408676093
|
||
@@ 8 2 -198.171694567255571
|
||
@@ 8 3 -197.577755340315150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0937 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2363 % / 0.6700 %
|
||
|
||
||T1||/||T2|| : 10.4566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.699964 |
|
||
| 3 6 | 1 1 | 24 | | 0.699964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.007514 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.007514 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.004554 |
|
||
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004554 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006532 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006532 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.016978 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.016978 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005545 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005224 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005545 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005225 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.008052 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.008053 |
|
||
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004337 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.004666 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.005887 |
|
||
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004337 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.004666 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.005887 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008035 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.005896 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.005896 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008035 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.006643 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.006643 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.009634 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.006215 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.012295 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004308 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008495 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006396 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006918 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.006215 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004360 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004360 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.009634 |
|
||
| 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.003987 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005085 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005085 |
|
||
| 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | -0.003987 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006396 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006918 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007039 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008495 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004076 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.008593 |
|
||
| 6 4 1 2 | 1 2 1 1 | 1 16 | (+) 3364 | -0.003845 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.014923 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005860 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005360 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.005925 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005162 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005958 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.006406 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005328 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.003950 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004738 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005309 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.006233 |
|
||
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.003957 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005439 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.004612 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007300 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005334 |
|
||
| 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | 0.003906 |
|
||
| 5 5 2 7 | 4 12 1 1 | 18 52 | (+) 5325 | 0.003849 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.004076 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.008593 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 19 | (+) 6442 | -0.003845 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.014923 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005860 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.005925 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005162 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005360 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.006406 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005328 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | -0.003950 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004738 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005958 |
|
||
| 8 5 2 6 | 1 2 1 1 | 15 39 | (+) 7536 | 0.003849 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.006233 |
|
||
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.003957 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005439 |
|
||
| 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | -0.003906 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005309 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.004612 |
|
||
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005334 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007039 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005273 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011556 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007745 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.005314 |
|
||
| 6 5 3 5 | 4 4 1 1 | 17 44 | (-) 9993 | -0.004011 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004493 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.009496 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006101 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007048 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.018018 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.013435 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.012295 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.014855 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004308 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005156 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005273 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.013435 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007745 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005314 |
|
||
| 7 6 2 6 | 6 3 1 1 | 12 57 | (-) 10469 | 0.004011 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004493 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009496 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006101 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007048 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005156 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.014855 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.018018 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.199092
|
||
|
||
|
||
Printed all double excitations greater than 0.003808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2615 % / 0.7349 %
|
||
|
||
||T1||/||T2|| : 9.9678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.701169 |
|
||
| 3 6 | 1 1 | 24 | | -0.701165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.007533 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.007533 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004597 |
|
||
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004597 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | -0.006495 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006495 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.017098 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.017099 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006000 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.005783 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006001 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005783 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.008128 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.008129 |
|
||
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | 0.004340 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.004844 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.006291 |
|
||
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004340 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.004844 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.006291 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.008334 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006032 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.006032 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008334 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007126 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007126 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.012303 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007514 |
|
||
| 1 7 5 6 | 13 7 1 1 | 55 30 | (-) 2056 | -0.004005 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.013037 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005016 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.008600 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006889 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006906 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.007514 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.004932 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | -0.004250 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004932 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.012302 |
|
||
| 7 6 3 7 | 3 4 1 1 | 38 34 | (-) 2315 | 0.004005 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005206 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005206 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.006889 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.006906 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007152 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008600 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.008703 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.014939 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006075 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005437 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006007 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005437 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.004970 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.006785 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005653 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.004383 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004970 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.005475 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.005661 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005475 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.007040 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.004456 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.009749 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.008732 |
|
||
| 1 8 6 6 | 4 3 1 1 | 42 40 | (+) 4701 | 0.004029 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.008703 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.014939 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.006075 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.006007 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005438 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005438 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.006785 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.005653 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | 0.004383 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.004970 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.004970 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.005661 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005475 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005475 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.004457 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.008731 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.007152 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.005324 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.011528 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.007761 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005402 |
|
||
| 6 5 3 5 | 4 4 1 1 | 17 44 | (-) 9993 | 0.004005 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.004353 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.009687 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006007 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.006980 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.018395 |
|
||
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.004250 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.016316 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.013036 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.015185 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005016 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.005208 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005324 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.016317 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007760 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005402 |
|
||
| 7 6 2 6 | 6 3 1 1 | 12 57 | (-) 10469 | 0.004005 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004352 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009687 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006006 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.006980 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005209 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015185 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.018395 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199001
|
||
|
||
|
||
Printed all double excitations greater than 0.003993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.3928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2109 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4169 % / 1.3723 %
|
||
|
||
||T1||/||T2|| : 7.4090
|
||
|
||
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 | 14 | | 0.697893 |
|
||
| 7 2 | 1 1 | 7 | | 0.697715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.030014 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.030027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.198203
|
||
|
||
|
||
Printed all double excitations greater than 0.026752
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.0254135390951831
|
||
Iter. 1: Coupled cluster CC3 energy : -199.0366535680974209
|
||
Iter. 2: Coupled cluster CC3 energy : -199.0364073796689297
|
||
Iter. 3: Coupled cluster CC3 energy : -199.0365720912713243
|
||
Iter. 4: Coupled cluster CC3 energy : -199.0365894318962887
|
||
Iter. 5: Coupled cluster CC3 energy : -199.0365838405034822
|
||
Iter. 6: Coupled cluster CC3 energy : -199.0365842941885717
|
||
Iter. 7: Coupled cluster CC3 energy : -199.0365842512908898
|
||
Iter. 8: Coupled cluster CC3 energy : -199.0365842212711982
|
||
Iter. 9: Coupled cluster CC3 energy : -199.0365842208310028
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.036584220831
|
||
Final 2-norm of the CC vector function: 1.61586709D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.5351673095
|
||
|
||
Total RSTAR energy: -199.0254135391
|
||
|
||
Total CC3 energy: -199.0365842208
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 12175
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.187994
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0375638571 28.2335487581
|
||
2 1.1151661360 30.3452141836
|
||
3 1.1625065895 31.6334134546
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.999020363724753
|
||
@@ 1 2 -197.921418084868606
|
||
@@ 1 3 -197.874077631288912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4199 %
|
||
|
||
Double Excitation Contribution : 4.5801 %
|
||
|
||
||T1||/||T2|| : 4.5644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.681824 |
|
||
| 7 7 | 1 1 | 62 | | -0.681824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.047435 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.047435 |
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.046152 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.066106 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.046152 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.066106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.195366
|
||
|
||
Printed all double excitations greater than 0.042802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.0692 %
|
||
|
||
Double Excitation Contribution : 11.9308 %
|
||
|
||
||T1||/||T2|| : 2.7169
|
||
|
||
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 | 14 | | -0.300515 |
|
||
| 5 5 | 1 1 | 41 | | -0.205252 |
|
||
| 6 6 | 1 1 | 55 | | 0.590983 |
|
||
| 7 7 | 1 1 | 62 | | 0.590983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.128182 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.140105 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.128182 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.140105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
Printed all single excitations greater than 0.187690
|
||
|
||
Printed all double excitations greater than 0.069082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0237 %
|
||
|
||
Double Excitation Contribution : 96.9763 %
|
||
|
||
||T1||/||T2|| : 0.1766
|
||
|
||
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 | 27 | | 0.058711 |
|
||
| 3 3 | 1 1 | 34 | | -0.058711 |
|
||
| 6 6 | 1 1 | 55 | | 0.107590 |
|
||
| 7 7 | 1 1 | 62 | | -0.107590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.488493 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.452159 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.488493 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.452159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.034778
|
||
|
||
Printed all double excitations greater than 0.196953
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.162507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.037555 28.233318
|
||
2 1.115221 30.346717
|
||
3 1.163368 31.656856
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.163368
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.037556 28.233343
|
||
2 1.115221 30.346719
|
||
3 1.163343 31.656186
|
||
|
||
Converged root to diff. 0.000025 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.873240759955564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4396 %
|
||
|
||
Double Excitation Contribution : 4.5604 %
|
||
|
||
||T1||/||T2|| : 4.5747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.681893 |
|
||
| 7 7 | 1 1 | 62 | | -0.681893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.047402 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.047402 |
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.045775 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.065767 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.045775 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.065767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.195386
|
||
|
||
Printed all double excitations greater than 0.042710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2207 %
|
||
|
||
Double Excitation Contribution : 11.7793 %
|
||
|
||
||T1||/||T2|| : 2.7367
|
||
|
||
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 | 14 | | -0.300911 |
|
||
| 5 5 | 1 1 | 41 | | -0.204687 |
|
||
| 6 6 | 1 1 | 55 | | 0.591574 |
|
||
| 7 7 | 1 1 | 62 | | 0.591574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.126807 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.138882 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.126807 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.138882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
Printed all single excitations greater than 0.187852
|
||
|
||
Printed all double excitations greater than 0.068642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9979 %
|
||
|
||
Double Excitation Contribution : 97.0021 %
|
||
|
||
||T1||/||T2|| : 0.1758
|
||
|
||
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 | 27 | | 0.058855 |
|
||
| 3 3 | 1 1 | 34 | | -0.058855 |
|
||
| 6 6 | 1 1 | 55 | | 0.106908 |
|
||
| 7 7 | 1 1 | 62 | | -0.106908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.488203 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.452534 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.488203 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.452534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.034629
|
||
|
||
Printed all double excitations greater than 0.196979
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.115221
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.037535 28.232751
|
||
2 1.115320 30.349392
|
||
|
||
Converged root to diff. -0.000098 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.921264552104958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4761 %
|
||
|
||
Double Excitation Contribution : 4.5239 %
|
||
|
||
||T1||/||T2|| : 4.5940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.682028 |
|
||
| 7 7 | 1 1 | 62 | | -0.682028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.047321 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.047321 |
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.045087 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.065129 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.045087 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.065129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.195424
|
||
|
||
Printed all double excitations greater than 0.042539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4911 %
|
||
|
||
Double Excitation Contribution : 11.5089 %
|
||
|
||
||T1||/||T2|| : 2.7729
|
||
|
||
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 | 14 | | -0.301670 |
|
||
| 5 5 | 1 1 | 41 | | -0.203618 |
|
||
| 6 6 | 1 1 | 55 | | 0.592622 |
|
||
| 7 7 | 1 1 | 62 | | 0.592622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.124300 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.136686 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.124300 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.136686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
Printed all single excitations greater than 0.188139
|
||
|
||
Printed all double excitations greater than 0.067850
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.037535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.037505 28.231957
|
||
|
||
Converged root to diff. 0.000029 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.999078860857679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5316 %
|
||
|
||
Double Excitation Contribution : 4.4684 %
|
||
|
||
||T1||/||T2|| : 4.6238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.682227 |
|
||
| 7 7 | 1 1 | 62 | | -0.682227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.047201 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.047201 |
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.044035 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.064153 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.044035 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.064153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.195481
|
||
|
||
Printed all double excitations greater than 0.042277
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.134804
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9679567477 26.3394429590
|
||
2 1.0124829452 27.5510624273
|
||
3 1.1354563233 30.8973382667
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.068627473177116
|
||
@@ 1 2 -198.024101275650906
|
||
@@ 1 3 -197.901127897540789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2333 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3636 % / 0.4032 %
|
||
|
||
||T1||/||T2|| : 11.3763
|
||
|
||
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 | 27 | | 0.206264 |
|
||
| 3 3 | 1 1 | 34 | | 0.206264 |
|
||
| 6 6 | 1 1 | 55 | | 0.647162 |
|
||
| 7 7 | 1 1 | 62 | | 0.647162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.027603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.199232
|
||
|
||
|
||
Printed all double excitations greater than 0.017513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9985 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2506 % / 0.7509 %
|
||
|
||
||T1||/||T2|| : 9.9421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.683799 |
|
||
| 7 7 | 1 1 | 62 | | 0.683799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.035620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.198996
|
||
|
||
|
||
Printed all double excitations greater than 0.020015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3281 % / 0.8960 %
|
||
|
||
||T1||/||T2|| : 8.9829
|
||
|
||
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 | 14 | | 0.953929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.025348 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.025348 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.033508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
|
||
Printed all single excitations greater than 0.198772
|
||
|
||
|
||
Printed all double excitations greater than 0.022128
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.135456
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.967958 26.339478
|
||
2 1.012484 27.551100
|
||
3 1.135458 30.897379
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.901126415459601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2333 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3636 % / 0.4032 %
|
||
|
||
||T1||/||T2|| : 11.3763
|
||
|
||
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 | 27 | | 0.206264 |
|
||
| 3 3 | 1 1 | 34 | | 0.206264 |
|
||
| 6 6 | 1 1 | 55 | | 0.647162 |
|
||
| 7 7 | 1 1 | 62 | | 0.647162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.027603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.199232
|
||
|
||
|
||
Printed all double excitations greater than 0.017513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9985 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2506 % / 0.7509 %
|
||
|
||
||T1||/||T2|| : 9.9421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.683799 |
|
||
| 7 7 | 1 1 | 62 | | 0.683799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.035620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.198996
|
||
|
||
|
||
Printed all double excitations greater than 0.020015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3281 % / 0.8960 %
|
||
|
||
||T1||/||T2|| : 8.9829
|
||
|
||
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 | 14 | | 0.953929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.025348 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.025348 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.033508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
|
||
Printed all single excitations greater than 0.198772
|
||
|
||
|
||
Printed all double excitations greater than 0.022128
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.012484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.967817 26.335653
|
||
2 1.012359 27.547683
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.012359
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.967817 26.335647
|
||
2 1.012359 27.547676
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.024225719639162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2367 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3615 % / 0.4018 %
|
||
|
||
||T1||/||T2|| : 11.4021
|
||
|
||
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 | 27 | | 0.206207 |
|
||
| 3 3 | 1 1 | 34 | | 0.206207 |
|
||
| 6 6 | 1 1 | 55 | | 0.647195 |
|
||
| 7 7 | 1 1 | 62 | | 0.647195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.027476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.199235
|
||
|
||
|
||
Printed all double excitations greater than 0.017474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2494 % / 0.7473 %
|
||
|
||
||T1||/||T2|| : 9.9662
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.683834 |
|
||
| 7 7 | 1 1 | 62 | | 0.683834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.035467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.199001
|
||
|
||
|
||
Printed all double excitations greater than 0.019968
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.967817
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.967772 26.334416
|
||
|
||
Converged root to diff. 0.000045 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.068812223312221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2378 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3609 % / 0.4013 %
|
||
|
||
||T1||/||T2|| : 11.4106
|
||
|
||
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 | 27 | | 0.206185 |
|
||
| 3 3 | 1 1 | 34 | | 0.206185 |
|
||
| 6 6 | 1 1 | 55 | | 0.647207 |
|
||
| 7 7 | 1 1 | 62 | | 0.647207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.027438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.199236
|
||
|
||
|
||
Printed all double excitations greater than 0.017461
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.168633
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5720145432 15.5653075084
|
||
2 0.8970182059 24.4091070446
|
||
3 1.1682038336 31.7884433514
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.464569677640583
|
||
@@ 2 2 -198.139566014912532
|
||
@@ 2 3 -197.868380387239284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7205 %
|
||
|
||
Double Excitation Contribution : 3.2795 %
|
||
|
||
||T1||/||T2|| : 5.4307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.923794 |
|
||
| 5 6 | 2 1 | 39 | | -0.320137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.041574 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.051248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.196693
|
||
|
||
Printed all double excitations greater than 0.036219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4688 %
|
||
|
||
Double Excitation Contribution : 4.5312 %
|
||
|
||
||T1||/||T2|| : 4.5901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.309486 |
|
||
| 5 6 | 2 1 | 39 | | 0.914620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043622 |
|
||
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.042984 |
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.048574 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.076956 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.061278 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.051687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.195416
|
||
|
||
Printed all double excitations greater than 0.042573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5802 %
|
||
|
||
Double Excitation Contribution : 6.4198 %
|
||
|
||
||T1||/||T2|| : 3.8180
|
||
|
||
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 | 15 | | 0.957136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.060047 |
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.061049 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.074774 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.066760 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.097706 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.057256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.193474
|
||
|
||
Printed all double excitations greater than 0.050675
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.168204
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.572014 15.565298
|
||
2 0.897018 24.409099
|
||
3 1.168203 31.788424
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.868381083888153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7205 %
|
||
|
||
Double Excitation Contribution : 3.2795 %
|
||
|
||
||T1||/||T2|| : 5.4307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.923794 |
|
||
| 5 6 | 2 1 | 39 | | -0.320135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.041574 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.051248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.196693
|
||
|
||
Printed all double excitations greater than 0.036219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4688 %
|
||
|
||
Double Excitation Contribution : 4.5312 %
|
||
|
||
||T1||/||T2|| : 4.5901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.309484 |
|
||
| 5 6 | 2 1 | 39 | | 0.914621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043622 |
|
||
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.042984 |
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.048574 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.076956 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.061278 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.051687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.195416
|
||
|
||
Printed all double excitations greater than 0.042573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5802 %
|
||
|
||
Double Excitation Contribution : 6.4198 %
|
||
|
||
||T1||/||T2|| : 3.8180
|
||
|
||
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 | 15 | | 0.957136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.060047 |
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.061049 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.074774 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.066760 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.097706 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.057256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.193474
|
||
|
||
Printed all double excitations greater than 0.050675
|
||
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= 0.897018
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.571917 15.562664
|
||
2 0.897006 24.408779
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.139578058967061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7499 %
|
||
|
||
Double Excitation Contribution : 3.2501 %
|
||
|
||
||T1||/||T2|| : 5.4560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.924229 |
|
||
| 5 6 | 2 1 | 39 | | -0.319382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.041308 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.051070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.196723
|
||
|
||
Printed all double excitations greater than 0.036056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5395 %
|
||
|
||
Double Excitation Contribution : 4.4605 %
|
||
|
||
||T1||/||T2|| : 4.6281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.308347 |
|
||
| 5 6 | 2 1 | 39 | | 0.915400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043059 |
|
||
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.042409 |
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.048050 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.075795 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.060178 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.051549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.195489
|
||
|
||
Printed all double excitations greater than 0.042240
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.571917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.571844 15.560669
|
||
|
||
Converged root to diff. 0.000073 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.464740136081844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7803 %
|
||
|
||
Double Excitation Contribution : 3.2197 %
|
||
|
||
||T1||/||T2|| : 5.4826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.924664 |
|
||
| 5 6 | 2 1 | 39 | | -0.318645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.041021 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.050874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.196754
|
||
|
||
Printed all double excitations greater than 0.035887
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.133283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5142596994 13.9937182639
|
||
2 0.8661071042 23.5679731782
|
||
3 1.1331362611 30.8342061626
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.522324521438236
|
||
@@ 2 2 -198.170477116674249
|
||
@@ 2 3 -197.903447959746103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9842 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2526 % / 0.7632 %
|
||
|
||
||T1||/||T2|| : 9.8714
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.906569 |
|
||
| 5 6 | 2 1 | 39 | | -0.389724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.022139 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025808 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.022864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198982
|
||
|
||
|
||
Printed all double excitations greater than 0.020157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3514 % / 1.0721 %
|
||
|
||
||T1||/||T2|| : 8.3216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.379023 |
|
||
| 5 6 | 2 1 | 39 | | 0.898269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.024890 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.027492 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.025817 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.032655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198571
|
||
|
||
|
||
Printed all double excitations greater than 0.023862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5461 % / 1.5175 %
|
||
|
||
||T1||/||T2|| : 6.8890
|
||
|
||
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 | 15 | | 0.949251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | 0.030197 |
|
||
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.036225 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.044021 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.032436 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.048544 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.029701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
|
||
Printed all single excitations greater than 0.197926
|
||
|
||
|
||
Printed all double excitations greater than 0.028731
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.133136
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514260 13.993713
|
||
2 0.866107 23.567964
|
||
3 1.133136 30.834193
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.903448443499258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9842 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2526 % / 0.7632 %
|
||
|
||
||T1||/||T2|| : 9.8714
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.906570 |
|
||
| 5 6 | 2 1 | 39 | | -0.389723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.022139 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025808 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.022864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198982
|
||
|
||
|
||
Printed all double excitations greater than 0.020157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3514 % / 1.0721 %
|
||
|
||
||T1||/||T2|| : 8.3216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.379022 |
|
||
| 5 6 | 2 1 | 39 | | 0.898270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.024890 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.027492 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.025817 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.032655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198571
|
||
|
||
|
||
Printed all double excitations greater than 0.023862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5461 % / 1.5175 %
|
||
|
||
||T1||/||T2|| : 6.8890
|
||
|
||
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 | 15 | | 0.949251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | 0.030197 |
|
||
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.036225 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.044021 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.032436 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.048544 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.029701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
|
||
Printed all single excitations greater than 0.197926
|
||
|
||
|
||
Printed all double excitations greater than 0.028731
|
||
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= 0.866107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514194 13.991934
|
||
2 0.866022 23.565654
|
||
|
||
Converged root to diff. 0.000085 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.170562338599922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9930 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2505 % / 0.7565 %
|
||
|
||
||T1||/||T2|| : 9.9150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.906959 |
|
||
| 5 6 | 2 1 | 39 | | -0.388966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.021926 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025714 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.022711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198990
|
||
|
||
|
||
Printed all double excitations greater than 0.020070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3456 % / 1.0556 %
|
||
|
||
||T1||/||T2|| : 8.3884
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.377878 |
|
||
| 5 6 | 2 1 | 39 | | 0.898909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.024607 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.027014 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.025317 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.032112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198594
|
||
|
||
|
||
Printed all double excitations greater than 0.023675
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.514194
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514151 13.990764
|
||
|
||
Converged root to diff. 0.000043 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.522433070930589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0033 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2480 % / 0.7487 %
|
||
|
||
||T1||/||T2|| : 9.9664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.907386 |
|
||
| 5 6 | 2 1 | 39 | | -0.388145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.021659 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025605 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.022520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199001
|
||
|
||
|
||
Printed all double excitations greater than 0.019967
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.168633
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5720145432 15.5653075084
|
||
2 0.8970182059 24.4091070446
|
||
3 1.1682038336 31.7884433514
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.464569677640583
|
||
@@ 3 2 -198.139566014912560
|
||
@@ 3 3 -197.868380387239284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7205 %
|
||
|
||
Double Excitation Contribution : 3.2795 %
|
||
|
||
||T1||/||T2|| : 5.4307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.923794 |
|
||
| 5 7 | 2 1 | 42 | | -0.320137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.041574 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.051248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.196693
|
||
|
||
Printed all double excitations greater than 0.036219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4688 %
|
||
|
||
Double Excitation Contribution : 4.5312 %
|
||
|
||
||T1||/||T2|| : 4.5901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.309486 |
|
||
| 5 7 | 2 1 | 42 | | 0.914620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.048574 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.061278 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.076956 |
|
||
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.042984 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043622 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.051687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.195416
|
||
|
||
Printed all double excitations greater than 0.042573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5802 %
|
||
|
||
Double Excitation Contribution : 6.4198 %
|
||
|
||
||T1||/||T2|| : 3.8180
|
||
|
||
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 | 18 | | 0.957136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.060047 |
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.061049 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.057256 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.074774 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.066760 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.097706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.193474
|
||
|
||
Printed all double excitations greater than 0.050675
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.168204
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.572014 15.565298
|
||
2 0.897018 24.409099
|
||
3 1.168203 31.788424
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.868381083888153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7205 %
|
||
|
||
Double Excitation Contribution : 3.2795 %
|
||
|
||
||T1||/||T2|| : 5.4307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.923794 |
|
||
| 5 7 | 2 1 | 42 | | -0.320135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.041574 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.051248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.196693
|
||
|
||
Printed all double excitations greater than 0.036219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4688 %
|
||
|
||
Double Excitation Contribution : 4.5312 %
|
||
|
||
||T1||/||T2|| : 4.5901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.309484 |
|
||
| 5 7 | 2 1 | 42 | | 0.914621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.048574 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.061278 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.076956 |
|
||
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.042984 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043622 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.051687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.195416
|
||
|
||
Printed all double excitations greater than 0.042573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5802 %
|
||
|
||
Double Excitation Contribution : 6.4198 %
|
||
|
||
||T1||/||T2|| : 3.8180
|
||
|
||
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 | 18 | | 0.957136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.060047 |
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.061049 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.057256 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.074774 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.066760 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.097706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.193474
|
||
|
||
Printed all double excitations greater than 0.050675
|
||
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= 0.897018
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.571917 15.562664
|
||
2 0.897006 24.408779
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.139578058967061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7499 %
|
||
|
||
Double Excitation Contribution : 3.2501 %
|
||
|
||
||T1||/||T2|| : 5.4560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.924229 |
|
||
| 5 7 | 2 1 | 42 | | -0.319382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.041308 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.051070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.196723
|
||
|
||
Printed all double excitations greater than 0.036056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5395 %
|
||
|
||
Double Excitation Contribution : 4.4605 %
|
||
|
||
||T1||/||T2|| : 4.6281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.308347 |
|
||
| 5 7 | 2 1 | 42 | | 0.915400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.048050 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.060178 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.075795 |
|
||
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.042409 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043059 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.051549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.195489
|
||
|
||
Printed all double excitations greater than 0.042240
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.571917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.571844 15.560669
|
||
|
||
Converged root to diff. 0.000073 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.464740136081844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7803 %
|
||
|
||
Double Excitation Contribution : 3.2197 %
|
||
|
||
||T1||/||T2|| : 5.4826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.924664 |
|
||
| 5 7 | 2 1 | 42 | | -0.318645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.041021 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.050874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.196754
|
||
|
||
Printed all double excitations greater than 0.035887
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.133283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5142596994 13.9937182639
|
||
2 0.8661071042 23.5679731782
|
||
3 1.1331362611 30.8342061626
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.522324521438236
|
||
@@ 3 2 -198.170477116674277
|
||
@@ 3 3 -197.903447959746103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9842 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2526 % / 0.7632 %
|
||
|
||
||T1||/||T2|| : 9.8714
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.906569 |
|
||
| 5 7 | 2 1 | 42 | | -0.389724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.022139 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025808 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.022864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198982
|
||
|
||
|
||
Printed all double excitations greater than 0.020157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3514 % / 1.0721 %
|
||
|
||
||T1||/||T2|| : 8.3216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.379023 |
|
||
| 5 7 | 2 1 | 42 | | 0.898269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.032655 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.027492 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.024890 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.025817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198571
|
||
|
||
|
||
Printed all double excitations greater than 0.023862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5461 % / 1.5175 %
|
||
|
||
||T1||/||T2|| : 6.8890
|
||
|
||
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 | 18 | | 0.949251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | 0.030197 |
|
||
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.036225 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.029701 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.044021 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.032436 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.048544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
|
||
Printed all single excitations greater than 0.197926
|
||
|
||
|
||
Printed all double excitations greater than 0.028731
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.133136
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514260 13.993713
|
||
2 0.866107 23.567964
|
||
3 1.133136 30.834193
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.903448443499286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9842 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2526 % / 0.7632 %
|
||
|
||
||T1||/||T2|| : 9.8714
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.906570 |
|
||
| 5 7 | 2 1 | 42 | | -0.389723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.022139 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025808 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.022864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198982
|
||
|
||
|
||
Printed all double excitations greater than 0.020157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3514 % / 1.0721 %
|
||
|
||
||T1||/||T2|| : 8.3216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.379022 |
|
||
| 5 7 | 2 1 | 42 | | 0.898270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.032655 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.027492 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.024890 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.025817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198571
|
||
|
||
|
||
Printed all double excitations greater than 0.023862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5461 % / 1.5175 %
|
||
|
||
||T1||/||T2|| : 6.8890
|
||
|
||
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 | 18 | | 0.949251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | 0.030197 |
|
||
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.036225 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.029701 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.044021 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.032436 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.048544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
|
||
Printed all single excitations greater than 0.197926
|
||
|
||
|
||
Printed all double excitations greater than 0.028731
|
||
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= 0.866107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514194 13.991934
|
||
2 0.866022 23.565654
|
||
|
||
Converged root to diff. 0.000085 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.170562338599922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9930 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2505 % / 0.7565 %
|
||
|
||
||T1||/||T2|| : 9.9150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.906959 |
|
||
| 5 7 | 2 1 | 42 | | -0.388966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.021926 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025714 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.022711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198990
|
||
|
||
|
||
Printed all double excitations greater than 0.020070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3456 % / 1.0556 %
|
||
|
||
||T1||/||T2|| : 8.3884
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.377878 |
|
||
| 5 7 | 2 1 | 42 | | 0.898909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.032112 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.027014 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.024607 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.025317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198594
|
||
|
||
|
||
Printed all double excitations greater than 0.023675
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.514194
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514151 13.990764
|
||
|
||
Converged root to diff. 0.000043 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.522433070930589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0033 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2480 % / 0.7487 %
|
||
|
||
||T1||/||T2|| : 9.9664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.907386 |
|
||
| 5 7 | 2 1 | 42 | | -0.388145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.021659 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025605 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.022520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199001
|
||
|
||
|
||
Printed all double excitations greater than 0.019967
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.272943
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0369054173 28.2156316993
|
||
2 1.0375993676 28.2345150488
|
||
3 1.1595613178 31.5532685349
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.999678803540945
|
||
@@ 4 2 -197.998984853194059
|
||
@@ 4 3 -197.877022902986880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5685 %
|
||
|
||
Double Excitation Contribution : 3.4315 %
|
||
|
||
||T1||/||T2|| : 5.3049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.683451 |
|
||
| 7 6 | 1 1 | 24 | | 0.683450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.042241 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.042241 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.042241 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.042241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.196539
|
||
|
||
Printed all double excitations greater than 0.037048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3713 %
|
||
|
||
Double Excitation Contribution : 5.6287 %
|
||
|
||
||T1||/||T2|| : 4.0946
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.678065 |
|
||
| 7 6 | 1 1 | 24 | | 0.678065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.094512 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | -0.066992 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | -0.066992 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.049034 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.049034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.194290
|
||
|
||
Printed all double excitations greater than 0.047450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0789 %
|
||
|
||
Double Excitation Contribution : 97.9211 %
|
||
|
||
||T1||/||T2|| : 0.1457
|
||
|
||
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 | 14 | | 0.047334 |
|
||
| 3 2 | 1 1 | 7 | | 0.047334 |
|
||
| 6 7 | 1 1 | 31 | | 0.089947 |
|
||
| 7 6 | 1 1 | 24 | | 0.089947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.799829 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.368394 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.368394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.028836
|
||
|
||
Printed all double excitations greater than 0.197910
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.159561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.036784 28.212319
|
||
2 1.037552 28.233231
|
||
3 1.163465 31.659504
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.163465
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.036789 28.212471
|
||
2 1.037555 28.233316
|
||
3 1.163335 31.655948
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.163335
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.036789 28.212466
|
||
2 1.037555 28.233313
|
||
3 1.163339 31.656067
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.873245115730555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5850 %
|
||
|
||
Double Excitation Contribution : 3.4150 %
|
||
|
||
||T1||/||T2|| : 5.3181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.683525 |
|
||
| 7 6 | 1 1 | 24 | | 0.683525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.042067 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.042067 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.042067 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.042067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.196555
|
||
|
||
Printed all double excitations greater than 0.036960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4973 %
|
||
|
||
Double Excitation Contribution : 5.5027 %
|
||
|
||
||T1||/||T2|| : 4.1440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.678521 |
|
||
| 7 6 | 1 1 | 24 | | 0.678521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.091111 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | -0.065441 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | -0.065441 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.048881 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.048881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.194419
|
||
|
||
Printed all double excitations greater than 0.046916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0058 %
|
||
|
||
Double Excitation Contribution : 97.9942 %
|
||
|
||
||T1||/||T2|| : 0.1431
|
||
|
||
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 | 14 | | 0.048218 |
|
||
| 3 2 | 1 1 | 7 | | 0.048218 |
|
||
| 6 7 | 1 1 | 31 | | 0.087406 |
|
||
| 7 6 | 1 1 | 24 | | 0.087406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.798369 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.369998 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.369998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.028325
|
||
|
||
Printed all double excitations greater than 0.197984
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.037555
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.036664 28.209055
|
||
2 1.037505 28.231956
|
||
|
||
Converged root to diff. 0.000050 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.999078879281740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6014 %
|
||
|
||
Double Excitation Contribution : 3.3986 %
|
||
|
||
||T1||/||T2|| : 5.3314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.683598 |
|
||
| 7 6 | 1 1 | 24 | | 0.683598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.041893 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.041893 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.041893 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.041893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.196572
|
||
|
||
Printed all double excitations greater than 0.036870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6223 %
|
||
|
||
Double Excitation Contribution : 5.3777 %
|
||
|
||
||T1||/||T2|| : 4.1947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.678973 |
|
||
| 7 6 | 1 1 | 24 | | 0.678973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.087662 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | -0.063851 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | -0.063851 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.048729 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.048729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.194548
|
||
|
||
Printed all double excitations greater than 0.046380
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.036664
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.036663 28.209023
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.999921677519183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6014 %
|
||
|
||
Double Excitation Contribution : 3.3986 %
|
||
|
||
||T1||/||T2|| : 5.3314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.683598 |
|
||
| 7 6 | 1 1 | 24 | | 0.683598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.041893 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.041893 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.041893 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.041893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.196572
|
||
|
||
Printed all double excitations greater than 0.036870
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.262789
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0126237912 27.5548950417
|
||
2 1.0341214801 28.1398769139
|
||
3 1.1168484140 30.3909912979
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.023960429660320
|
||
@@ 4 2 -198.002462740761814
|
||
@@ 4 3 -197.919735806820029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9930 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2519 % / 0.7551 %
|
||
|
||
||T1||/||T2|| : 9.9149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.683767 |
|
||
| 7 6 | 1 1 | 24 | | 0.683767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006081 |
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.004805 |
|
||
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.005012 |
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005732 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005839 |
|
||
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005301 |
|
||
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006081 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005839 |
|
||
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005301 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005732 |
|
||
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.005962 |
|
||
| 8 6 6 5 | 2 1 1 1 | 39 31 | (-) 1659 | -0.005030 |
|
||
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004761 |
|
||
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006347 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004805 |
|
||
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.005012 |
|
||
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006347 |
|
||
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.005962 |
|
||
| 7 5 5 6 | 1 5 1 1 | 31 42 | (-) 2245 | 0.005030 |
|
||
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004761 |
|
||
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.004308 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | 0.004539 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | 0.004221 |
|
||
| 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | 0.004221 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.006327 |
|
||
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.006327 |
|
||
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007981 |
|
||
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005066 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011832 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013768 |
|
||
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004288 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004430 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.011174 |
|
||
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.004124 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005812 |
|
||
| 2 5 3 5 | 4 4 1 1 | 17 44 | (-) 4524 | -0.004052 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.006290 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.010695 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007379 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.010263 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.019658 |
|
||
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.015944 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.016150 |
|
||
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004085 |
|
||
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005066 |
|
||
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.015944 |
|
||
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007981 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004430 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.011174 |
|
||
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004124 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005812 |
|
||
| 3 6 2 6 | 6 3 1 1 | 12 57 | (-) 5000 | 0.004052 |
|
||
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004085 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.006290 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.010695 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007379 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.010263 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.016150 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.019658 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011832 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013768 |
|
||
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004288 |
|
||
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004311 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004218 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004311 |
|
||
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004871 |
|
||
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004871 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.007158 |
|
||
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.006109 |
|
||
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | 0.004323 |
|
||
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007038 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.007158 |
|
||
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.006109 |
|
||
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004323 |
|
||
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007385 |
|
||
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007038 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.008623 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.007903 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014898 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016981 |
|
||
| 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004221 |
|
||
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012183 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008427 |
|
||
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004842 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.008623 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.007903 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014898 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016981 |
|
||
| 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004221 |
|
||
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.008812 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006656 |
|
||
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007385 |
|
||
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.008812 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006656 |
|
||
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012183 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008427 |
|
||
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004842 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.007388 |
|
||
| 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | 0.004058 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.007388 |
|
||
| 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | 0.004058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.198990
|
||
|
||
|
||
Printed all double excitations greater than 0.004014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7690 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2782 % / 1.9528 %
|
||
|
||
||T1||/||T2|| : 6.6198
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.688299 |
|
||
| 7 6 | 1 1 | 24 | | -0.688299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.074869 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.046948 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.046948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.197756
|
||
|
||
|
||
Printed all double excitations greater than 0.029873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.6388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8477 % / 84.5135 %
|
||
|
||
||T1||/||T2|| : 0.4141
|
||
|
||
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 | 14 | | 0.088269 |
|
||
| 3 2 | 1 1 | 7 | | -0.088269 |
|
||
| 6 7 | 1 1 | 31 | | 0.255335 |
|
||
| 7 6 | 1 1 | 24 | | -0.255335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.753017 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.339146 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.339146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.076521
|
||
|
||
|
||
Printed all double excitations greater than 0.184782
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.116848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.012462 27.550492
|
||
2 1.034154 28.140772
|
||
3 1.122135 30.534847
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.122135
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.012473 27.550797
|
||
2 1.034160 28.140933
|
||
3 1.121951 30.529834
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.121951
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.012473 27.550787
|
||
2 1.034160 28.140928
|
||
3 1.121957 30.530009
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.914627008336367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2504 % / 0.7505 %
|
||
|
||
||T1||/||T2|| : 9.9452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.683810 |
|
||
| 7 6 | 1 1 | 24 | | 0.683810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006075 |
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.004768 |
|
||
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.004988 |
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005725 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005813 |
|
||
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005294 |
|
||
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006075 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005813 |
|
||
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005294 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005725 |
|
||
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.005941 |
|
||
| 8 6 6 5 | 2 1 1 1 | 39 31 | (-) 1659 | -0.005018 |
|
||
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004755 |
|
||
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006341 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004768 |
|
||
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.004988 |
|
||
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006341 |
|
||
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.005941 |
|
||
| 7 5 5 6 | 1 5 1 1 | 31 42 | (-) 2245 | 0.005018 |
|
||
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004755 |
|
||
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.004297 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | 0.004532 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | 0.004216 |
|
||
| 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | 0.004216 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.006316 |
|
||
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.006316 |
|
||
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007971 |
|
||
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005055 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011753 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013699 |
|
||
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004289 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004413 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.011140 |
|
||
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.004101 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005805 |
|
||
| 2 5 3 5 | 4 4 1 1 | 17 44 | (-) 4524 | -0.004048 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.006249 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.010642 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007346 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.010220 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.019555 |
|
||
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.015873 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.016055 |
|
||
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004089 |
|
||
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005055 |
|
||
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.015873 |
|
||
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007971 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004413 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.011140 |
|
||
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004101 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005805 |
|
||
| 3 6 2 6 | 6 3 1 1 | 12 57 | (-) 5000 | 0.004048 |
|
||
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004089 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.006249 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.010642 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007346 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.010220 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.016055 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.019555 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011753 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013699 |
|
||
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004289 |
|
||
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004300 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004205 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004300 |
|
||
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004851 |
|
||
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004851 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.007146 |
|
||
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.006103 |
|
||
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | 0.004321 |
|
||
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007017 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.007146 |
|
||
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.006103 |
|
||
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004321 |
|
||
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007363 |
|
||
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007017 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.008598 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.007881 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014865 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016948 |
|
||
| 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004223 |
|
||
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012130 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008415 |
|
||
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004844 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.008598 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.007881 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014865 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016948 |
|
||
| 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004223 |
|
||
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.008767 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006645 |
|
||
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007363 |
|
||
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.008767 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006645 |
|
||
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012130 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008415 |
|
||
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004844 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.007339 |
|
||
| 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | 0.004047 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.007339 |
|
||
| 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | 0.004047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.198997
|
||
|
||
|
||
Printed all double excitations greater than 0.004002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2763 % / 1.8263 %
|
||
|
||
||T1||/||T2|| : 6.8234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.688738 |
|
||
| 7 6 | 1 1 | 24 | | -0.688738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.069790 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.044702 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.044702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.197886
|
||
|
||
|
||
Printed all double excitations greater than 0.029001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.4167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8509 % / 85.7324 %
|
||
|
||
||T1||/||T2|| : 0.3936
|
||
|
||
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 | 14 | | 0.088060 |
|
||
| 3 2 | 1 1 | 7 | | -0.088060 |
|
||
| 6 7 | 1 1 | 31 | | 0.243144 |
|
||
| 7 6 | 1 1 | 24 | | -0.243143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.756172 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.343665 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.343665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.073258
|
||
|
||
|
||
Printed all double excitations greater than 0.186100
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.034160
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.012380 27.548264
|
||
2 1.034166 28.141092
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.002418105481695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2496 % / 0.7480 %
|
||
|
||
||T1||/||T2|| : 9.9620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.683832 |
|
||
| 7 6 | 1 1 | 24 | | 0.683832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006071 |
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.004745 |
|
||
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.004975 |
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005721 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005802 |
|
||
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005290 |
|
||
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006071 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005802 |
|
||
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005290 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005721 |
|
||
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.005929 |
|
||
| 8 6 6 5 | 2 1 1 1 | 39 31 | (-) 1659 | -0.005011 |
|
||
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004752 |
|
||
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006337 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004745 |
|
||
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.004975 |
|
||
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006337 |
|
||
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.005929 |
|
||
| 7 5 5 6 | 1 5 1 1 | 31 42 | (-) 2245 | 0.005011 |
|
||
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004752 |
|
||
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.004292 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | 0.004529 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | 0.004213 |
|
||
| 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | 0.004213 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.006309 |
|
||
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.006309 |
|
||
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007967 |
|
||
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005049 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011713 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013663 |
|
||
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004289 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004405 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.011121 |
|
||
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.004088 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005801 |
|
||
| 2 5 3 5 | 4 4 1 1 | 17 44 | (-) 4524 | -0.004045 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.006226 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.010613 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007329 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.010198 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.019495 |
|
||
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.015836 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.016000 |
|
||
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004091 |
|
||
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005049 |
|
||
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.015836 |
|
||
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007967 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004405 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.011121 |
|
||
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004088 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005801 |
|
||
| 3 6 2 6 | 6 3 1 1 | 12 57 | (-) 5000 | 0.004045 |
|
||
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004091 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.006226 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.010613 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007329 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.010198 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.016000 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.019495 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011713 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013663 |
|
||
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004289 |
|
||
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004293 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004198 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004293 |
|
||
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004842 |
|
||
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004842 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.007140 |
|
||
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.006100 |
|
||
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | 0.004319 |
|
||
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007006 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.007140 |
|
||
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.006100 |
|
||
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004319 |
|
||
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007354 |
|
||
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007006 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.008583 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.007869 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014847 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016930 |
|
||
| 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004223 |
|
||
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012101 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008408 |
|
||
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004844 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.008583 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.007869 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014847 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016930 |
|
||
| 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004223 |
|
||
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.008743 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006640 |
|
||
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007354 |
|
||
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.008743 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006640 |
|
||
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012101 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008408 |
|
||
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004844 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.007309 |
|
||
| 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | 0.004042 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.007309 |
|
||
| 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | 0.004042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.199000
|
||
|
||
|
||
Printed all double excitations greater than 0.003995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9630 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2754 % / 1.7616 %
|
||
|
||
||T1||/||T2|| : 6.9348
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.688964 |
|
||
| 7 6 | 1 1 | 24 | | -0.688964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.067076 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.043495 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.043495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.197953
|
||
|
||
|
||
Printed all double excitations greater than 0.028545
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.012380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.012360 27.547712
|
||
|
||
Converged root to diff. 0.000020 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.024224396940468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2495 % / 0.7474 %
|
||
|
||
||T1||/||T2|| : 9.9658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.683838 |
|
||
| 7 6 | 1 1 | 24 | | 0.683838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006070 |
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.004739 |
|
||
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.004972 |
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005719 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005799 |
|
||
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005289 |
|
||
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006070 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005799 |
|
||
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005289 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005719 |
|
||
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.005927 |
|
||
| 8 6 6 5 | 2 1 1 1 | 39 31 | (-) 1659 | -0.005009 |
|
||
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004751 |
|
||
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006336 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004739 |
|
||
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.004972 |
|
||
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006336 |
|
||
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.005927 |
|
||
| 7 5 5 6 | 1 5 1 1 | 31 42 | (-) 2245 | 0.005009 |
|
||
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004751 |
|
||
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.004291 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | 0.004528 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | 0.004212 |
|
||
| 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | 0.004212 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.006307 |
|
||
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.006307 |
|
||
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007965 |
|
||
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005048 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011705 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013656 |
|
||
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004289 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004403 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.011117 |
|
||
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.004086 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005800 |
|
||
| 2 5 3 5 | 4 4 1 1 | 17 44 | (-) 4524 | -0.004045 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.006222 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.010607 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007326 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.010194 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.019482 |
|
||
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.015828 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.015988 |
|
||
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004090 |
|
||
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005048 |
|
||
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.015828 |
|
||
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007965 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004403 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.011117 |
|
||
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004086 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005800 |
|
||
| 3 6 2 6 | 6 3 1 1 | 12 57 | (-) 5000 | 0.004045 |
|
||
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004090 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.006222 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.010607 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007326 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.010194 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.015988 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.019482 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011705 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013656 |
|
||
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004289 |
|
||
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004291 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004197 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004291 |
|
||
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004839 |
|
||
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004839 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.007138 |
|
||
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.006099 |
|
||
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | 0.004319 |
|
||
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007004 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.007138 |
|
||
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.006099 |
|
||
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004319 |
|
||
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007351 |
|
||
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007004 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.008580 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.007866 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014842 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016925 |
|
||
| 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004223 |
|
||
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012095 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008406 |
|
||
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004844 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.008580 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.007866 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014842 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016925 |
|
||
| 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004223 |
|
||
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.008738 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006638 |
|
||
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007351 |
|
||
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.008738 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006638 |
|
||
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012095 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008406 |
|
||
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004844 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.007302 |
|
||
| 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | 0.004041 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.007302 |
|
||
| 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | 0.004041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.199001
|
||
|
||
|
||
Printed all double excitations greater than 0.003994
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.023895
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8529250627 23.2092715842
|
||
2 0.8929954583 24.2996425124
|
||
3 1.0231334360 27.8408770257
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.183659158103069
|
||
@@ 5 2 -198.143588762572620
|
||
@@ 5 3 -198.013450784806452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3464 %
|
||
|
||
Double Excitation Contribution : 3.6536 %
|
||
|
||
||T1||/||T2|| : 5.1352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.691907 |
|
||
| 3 7 | 1 1 | 63 | | 0.691907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.062278 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.043597 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.062278 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.043597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.196312
|
||
|
||
Printed all double excitations greater than 0.038229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0502 %
|
||
|
||
Double Excitation Contribution : 3.9498 %
|
||
|
||
||T1||/||T2|| : 4.9313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.653274 |
|
||
| 3 7 | 1 1 | 63 | | 0.653274 |
|
||
| 5 1 | 1 2 | 15 | | 0.256864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.040165 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.040165 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059057 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.042957 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.042957 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.196010
|
||
|
||
Printed all double excitations greater than 0.039748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7735 %
|
||
|
||
Double Excitation Contribution : 4.2265 %
|
||
|
||
||T1||/||T2|| : 4.7603
|
||
|
||
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 | 15 | | 0.920046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.044265 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | 994 | -0.042619 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.083655 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.050711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9273
|
||
|
||
Printed all single excitations greater than 0.195728
|
||
|
||
Printed all double excitations greater than 0.041117
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.023133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.852924 23.209242
|
||
2 0.892994 24.299604
|
||
3 1.023133 27.840859
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.013451458360521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3464 %
|
||
|
||
Double Excitation Contribution : 3.6536 %
|
||
|
||
||T1||/||T2|| : 5.1352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.691907 |
|
||
| 3 7 | 1 1 | 63 | | 0.691907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.062278 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.043597 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.062278 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.043597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.196312
|
||
|
||
Printed all double excitations greater than 0.038229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0502 %
|
||
|
||
Double Excitation Contribution : 3.9498 %
|
||
|
||
||T1||/||T2|| : 4.9313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.653275 |
|
||
| 3 7 | 1 1 | 63 | | 0.653275 |
|
||
| 5 1 | 1 2 | 15 | | 0.256861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.040164 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.040164 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059057 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.042957 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.042957 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.196010
|
||
|
||
Printed all double excitations greater than 0.039748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7735 %
|
||
|
||
Double Excitation Contribution : 4.2265 %
|
||
|
||
||T1||/||T2|| : 4.7603
|
||
|
||
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 | 15 | | 0.920046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.044265 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | 994 | -0.042619 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.083655 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.050711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9273
|
||
|
||
Printed all single excitations greater than 0.195728
|
||
|
||
Printed all double excitations greater than 0.041117
|
||
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= 0.892994
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.852803 23.205937
|
||
2 0.892828 24.295088
|
||
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= 0.892828
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.852802 23.205931
|
||
2 0.892828 24.295080
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.143756430794184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3667 %
|
||
|
||
Double Excitation Contribution : 3.6333 %
|
||
|
||
||T1||/||T2|| : 5.1501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.691982 |
|
||
| 3 7 | 1 1 | 63 | | 0.691982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.062051 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.043454 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.062051 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.043454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.196333
|
||
|
||
Printed all double excitations greater than 0.038122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0737 %
|
||
|
||
Double Excitation Contribution : 3.9263 %
|
||
|
||
||T1||/||T2|| : 4.9466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.653458 |
|
||
| 3 7 | 1 1 | 63 | | 0.653458 |
|
||
| 5 1 | 1 2 | 15 | | 0.256516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.040080 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.040080 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.058824 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.042738 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.042738 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.058824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.196034
|
||
|
||
Printed all double excitations greater than 0.039630
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.852802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.852771 23.205075
|
||
|
||
Converged root to diff. 0.000031 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.183813391016059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3721 %
|
||
|
||
Double Excitation Contribution : 3.6279 %
|
||
|
||
||T1||/||T2|| : 5.1540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.692003 |
|
||
| 3 7 | 1 1 | 63 | | 0.692003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.061989 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.043424 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.061989 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.043424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.196339
|
||
|
||
Printed all double excitations greater than 0.038094
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
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= 0.910687
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7999009105 21.7664110055
|
||
2 0.8327270070 22.6596545292
|
||
3 0.9110899117 24.7920176383
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.236683310331614
|
||
@@ 5 2 -198.203857213841673
|
||
@@ 5 3 -198.125494309088054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3236 % / 0.6147 %
|
||
|
||
||T1||/||T2|| : 10.2748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.691909 |
|
||
| 3 7 | 1 1 | 63 | | 0.691909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.020743 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
|
||
Printed all double excitations greater than 0.019374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9080 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2857 % / 0.8063 %
|
||
|
||
||T1||/||T2|| : 9.5169
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.699214 |
|
||
| 3 7 | 1 1 | 63 | | -0.699214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.023191 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.021668 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.023191 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.021668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198905
|
||
|
||
|
||
Printed all double excitations greater than 0.020900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0701 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2313 % / 0.6985 %
|
||
|
||
||T1||/||T2|| : 10.3219
|
||
|
||
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 | 15 | | 0.897727 |
|
||
| 5 1 | 2 2 | 16 | | -0.410044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.021019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.199068
|
||
|
||
|
||
Printed all double excitations greater than 0.019286
|
||
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= 0.911090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.799902 21.766435
|
||
2 0.832728 22.659679
|
||
3 0.911090 24.792025
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.125494033204745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3236 % / 0.6147 %
|
||
|
||
||T1||/||T2|| : 10.2748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.691909 |
|
||
| 3 7 | 1 1 | 63 | | 0.691909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.020743 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
|
||
Printed all double excitations greater than 0.019374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9080 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2857 % / 0.8063 %
|
||
|
||
||T1||/||T2|| : 9.5169
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.699214 |
|
||
| 3 7 | 1 1 | 63 | | -0.699214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.023191 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.021668 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.023191 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.021668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198905
|
||
|
||
|
||
Printed all double excitations greater than 0.020900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0701 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2313 % / 0.6985 %
|
||
|
||
||T1||/||T2|| : 10.3219
|
||
|
||
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 | 15 | | 0.897727 |
|
||
| 5 1 | 2 2 | 16 | | -0.410044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.021019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.199068
|
||
|
||
|
||
Printed all double excitations greater than 0.019286
|
||
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= 0.832728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.799813 21.764012
|
||
2 0.832649 22.657540
|
||
|
||
Converged root to diff. 0.000079 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.203934934792187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0645 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3226 % / 0.6129 %
|
||
|
||
||T1||/||T2|| : 10.2906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.691922 |
|
||
| 3 7 | 1 1 | 63 | | 0.691922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.020684 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.199062
|
||
|
||
|
||
Printed all double excitations greater than 0.019344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2848 % / 0.8038 %
|
||
|
||
||T1||/||T2|| : 9.5320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.699227 |
|
||
| 3 7 | 1 1 | 63 | | -0.699227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.023130 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.021604 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.023130 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.021604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198908
|
||
|
||
|
||
Printed all double excitations greater than 0.020867
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.799813
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.799779 21.763106
|
||
|
||
Converged root to diff. 0.000033 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.236804773198259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0656 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3222 % / 0.6122 %
|
||
|
||
||T1||/||T2|| : 10.2966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.691928 |
|
||
| 3 7 | 1 1 | 63 | | 0.691928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.020664 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.199063
|
||
|
||
|
||
Printed all double excitations greater than 0.019333
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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= 0.985226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7397996012 20.1309711863
|
||
2 0.9182292433 24.9862887324
|
||
3 0.9841046490 26.7788497057
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.296784619643461
|
||
@@ 6 2 -198.118354977527389
|
||
@@ 6 3 -198.052479571869156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9886 %
|
||
|
||
Double Excitation Contribution : 4.0114 %
|
||
|
||
||T1||/||T2|| : 4.8917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.969715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.051618 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052794 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.050229 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.042934 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.068313 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.050704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195948
|
||
|
||
Printed all double excitations greater than 0.040057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1774 %
|
||
|
||
Double Excitation Contribution : 4.8226 %
|
||
|
||
||T1||/||T2|| : 4.4425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.917114 |
|
||
| 5 2 | 1 1 | 15 | | -0.310098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.046244 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.055354 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.066454 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.051625 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.046643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.195118
|
||
|
||
Printed all double excitations greater than 0.043921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8509 %
|
||
|
||
Double Excitation Contribution : 6.1491 %
|
||
|
||
||T1||/||T2|| : 3.9067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.299525 |
|
||
| 5 2 | 1 1 | 15 | | 0.844099 |
|
||
| 5 2 | 2 1 | 16 | | -0.352306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.093096 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.080272 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.055277 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.081233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.193753
|
||
|
||
Printed all double excitations greater than 0.049595
|
||
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= 0.984105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.739798 20.130920
|
||
2 0.918228 24.986248
|
||
3 0.984104 26.778836
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.052480067956481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9886 %
|
||
|
||
Double Excitation Contribution : 4.0114 %
|
||
|
||
||T1||/||T2|| : 4.8917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.969715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.051618 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052794 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.050229 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.042934 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.068313 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.050704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195948
|
||
|
||
Printed all double excitations greater than 0.040057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1774 %
|
||
|
||
Double Excitation Contribution : 4.8226 %
|
||
|
||
||T1||/||T2|| : 4.4425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.917116 |
|
||
| 5 2 | 1 1 | 15 | | -0.310091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.046245 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.055353 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.066454 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.051625 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.046643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.195118
|
||
|
||
Printed all double excitations greater than 0.043921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8509 %
|
||
|
||
Double Excitation Contribution : 6.1491 %
|
||
|
||
||T1||/||T2|| : 3.9067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.299516 |
|
||
| 5 2 | 1 1 | 15 | | 0.844102 |
|
||
| 5 2 | 2 1 | 16 | | -0.352306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.093096 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.080272 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.055277 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.081233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.193753
|
||
|
||
Printed all double excitations greater than 0.049595
|
||
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= 0.918228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.739723 20.128887
|
||
2 0.918173 24.984753
|
||
|
||
Converged root to diff. 0.000055 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.118411411203596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0008 %
|
||
|
||
Double Excitation Contribution : 3.9992 %
|
||
|
||
||T1||/||T2|| : 4.8995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.969776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.051565 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052684 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.050120 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.042823 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.068147 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.050551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195960
|
||
|
||
Printed all double excitations greater than 0.039996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1942 %
|
||
|
||
Double Excitation Contribution : 4.8058 %
|
||
|
||
||T1||/||T2|| : 4.4506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.917220 |
|
||
| 5 2 | 1 1 | 15 | | -0.310033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.046209 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.055127 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.066309 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.051480 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.046544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.195135
|
||
|
||
Printed all double excitations greater than 0.043844
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.739723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.739542 20.123948
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.739542
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.739541 20.123941
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.297042976337536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0318 %
|
||
|
||
Double Excitation Contribution : 3.9682 %
|
||
|
||
||T1||/||T2|| : 4.9194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.969932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.051431 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052411 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.049855 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.042547 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.067715 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.050148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195992
|
||
|
||
Printed all double excitations greater than 0.039841
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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= 0.941121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7213089746 19.6278156416
|
||
2 0.9043069670 24.6074443225
|
||
3 0.9405895656 25.5947440521
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.315275246244653
|
||
@@ 6 2 -198.132277253841693
|
||
@@ 6 3 -198.095994655280606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3359 % / 0.8681 %
|
||
|
||
||T1||/||T2|| : 9.0585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.984690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.025962 |
|
||
| 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.022835 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.027091 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | (-) 6344 | 0.022061 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.029961 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.026021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6314 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2735 % / 1.0951 %
|
||
|
||
||T1||/||T2|| : 8.4891
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.812640 |
|
||
| 5 2 | 1 1 | 15 | | -0.545463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.026040 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.025348 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.026462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198627
|
||
|
||
|
||
Printed all double excitations greater than 0.023398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3282 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3937 % / 1.2782 %
|
||
|
||
||T1||/||T2|| : 7.6690
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.554009 |
|
||
| 5 2 | 1 1 | 15 | | 0.706188 |
|
||
| 5 2 | 2 1 | 16 | | -0.397913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.041542 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.038056 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.028464 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.034192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198321
|
||
|
||
|
||
Printed all double excitations greater than 0.025860
|
||
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= 0.940590
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.721308 19.627776
|
||
2 0.904306 24.607411
|
||
3 0.940589 25.594718
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.095995613719452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3359 % / 0.8681 %
|
||
|
||
||T1||/||T2|| : 9.0585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.984690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.025962 |
|
||
| 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.022835 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.027091 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | (-) 6344 | 0.022061 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.029961 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.026021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6314 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2735 % / 1.0951 %
|
||
|
||
||T1||/||T2|| : 8.4891
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.812645 |
|
||
| 5 2 | 1 1 | 15 | | -0.545457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.026040 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.025348 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.026462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198627
|
||
|
||
|
||
Printed all double excitations greater than 0.023398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3281 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3937 % / 1.2782 %
|
||
|
||
||T1||/||T2|| : 7.6690
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.554002 |
|
||
| 5 2 | 1 1 | 15 | | 0.706193 |
|
||
| 5 2 | 2 1 | 16 | | -0.397915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.041542 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.038056 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.028464 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.034193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198321
|
||
|
||
|
||
Printed all double excitations greater than 0.025860
|
||
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= 0.904306
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.721264 19.626579
|
||
2 0.904279 24.606691
|
||
|
||
Converged root to diff. 0.000026 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.132304928724295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7979 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3354 % / 0.8667 %
|
||
|
||
||T1||/||T2|| : 9.0656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.984703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.025948 |
|
||
| 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.022819 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.027063 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | (-) 6344 | 0.022035 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.029925 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.025988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198794
|
||
|
||
|
||
Printed all double excitations greater than 0.021928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2730 % / 1.0934 %
|
||
|
||
||T1||/||T2|| : 8.4963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.812667 |
|
||
| 5 2 | 1 1 | 15 | | -0.545449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.026005 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.025316 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.026431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198629
|
||
|
||
|
||
Printed all double excitations greater than 0.023378
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.721264
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.721048 19.620717
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.721048
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.721048 19.620702
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.315536655903685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3327 % / 0.8597 %
|
||
|
||
||T1||/||T2|| : 9.1029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.984752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.025879 |
|
||
| 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.022748 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.026903 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | (-) 6344 | 0.021886 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.029716 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.025788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021840
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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= 0.985226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7397996012 20.1309711863
|
||
2 0.9182292433 24.9862887324
|
||
3 0.9841046490 26.7788497057
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.296784619643461
|
||
@@ 7 2 -198.118354977527389
|
||
@@ 7 3 -198.052479571869156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9886 %
|
||
|
||
Double Excitation Contribution : 4.0114 %
|
||
|
||
||T1||/||T2|| : 4.8917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.969715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.051618 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052794 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.042934 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.050229 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.050704 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.068313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195948
|
||
|
||
Printed all double excitations greater than 0.040057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1774 %
|
||
|
||
Double Excitation Contribution : 4.8226 %
|
||
|
||
||T1||/||T2|| : 4.4425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.917114 |
|
||
| 5 3 | 1 1 | 18 | | -0.310098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.046244 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.055354 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.046643 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.051625 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.066454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.195118
|
||
|
||
Printed all double excitations greater than 0.043921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8509 %
|
||
|
||
Double Excitation Contribution : 6.1491 %
|
||
|
||
||T1||/||T2|| : 3.9067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.299525 |
|
||
| 5 3 | 1 1 | 18 | | 0.844099 |
|
||
| 5 3 | 2 1 | 19 | | -0.352306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.093096 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.080272 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.081233 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.055277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.193753
|
||
|
||
Printed all double excitations greater than 0.049595
|
||
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= 0.984105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.739798 20.130920
|
||
2 0.918228 24.986248
|
||
3 0.984104 26.778836
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.052480067956481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9886 %
|
||
|
||
Double Excitation Contribution : 4.0114 %
|
||
|
||
||T1||/||T2|| : 4.8917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.969715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.051618 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052794 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.042934 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.050229 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.050704 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.068313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195948
|
||
|
||
Printed all double excitations greater than 0.040057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1774 %
|
||
|
||
Double Excitation Contribution : 4.8226 %
|
||
|
||
||T1||/||T2|| : 4.4425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.917116 |
|
||
| 5 3 | 1 1 | 18 | | -0.310091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.046245 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.055353 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.046643 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.051625 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.066454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.195118
|
||
|
||
Printed all double excitations greater than 0.043921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8509 %
|
||
|
||
Double Excitation Contribution : 6.1491 %
|
||
|
||
||T1||/||T2|| : 3.9067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.299516 |
|
||
| 5 3 | 1 1 | 18 | | 0.844102 |
|
||
| 5 3 | 2 1 | 19 | | -0.352306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.093096 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.080272 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.081233 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.055277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.193753
|
||
|
||
Printed all double excitations greater than 0.049595
|
||
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= 0.918228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.739723 20.128887
|
||
2 0.918173 24.984753
|
||
|
||
Converged root to diff. 0.000055 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.118411411203596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0008 %
|
||
|
||
Double Excitation Contribution : 3.9992 %
|
||
|
||
||T1||/||T2|| : 4.8995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.969776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.051565 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052684 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.042823 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.050120 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.050551 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.068147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195960
|
||
|
||
Printed all double excitations greater than 0.039996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1942 %
|
||
|
||
Double Excitation Contribution : 4.8058 %
|
||
|
||
||T1||/||T2|| : 4.4506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.917220 |
|
||
| 5 3 | 1 1 | 18 | | -0.310033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.046209 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.055127 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.046544 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.051480 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.066309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.195135
|
||
|
||
Printed all double excitations greater than 0.043844
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.739723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.739542 20.123948
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.739542
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.739541 20.123941
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.297042976337536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0318 %
|
||
|
||
Double Excitation Contribution : 3.9682 %
|
||
|
||
||T1||/||T2|| : 4.9194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.969932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.051431 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052411 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.042547 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.049855 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.050148 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.067715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195992
|
||
|
||
Printed all double excitations greater than 0.039841
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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= 0.941121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7213089746 19.6278156416
|
||
2 0.9043069670 24.6074443225
|
||
3 0.9405895656 25.5947440521
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.315275246244653
|
||
@@ 7 2 -198.132277253841693
|
||
@@ 7 3 -198.095994655280606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3359 % / 0.8681 %
|
||
|
||
||T1||/||T2|| : 9.0585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.984690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.025962 |
|
||
| 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.022835 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | (-) 8539 | 0.022061 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.027091 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.026021 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.029961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6314 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2735 % / 1.0951 %
|
||
|
||
||T1||/||T2|| : 8.4891
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.812640 |
|
||
| 5 3 | 1 1 | 18 | | -0.545463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.025348 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.026040 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.026462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198627
|
||
|
||
|
||
Printed all double excitations greater than 0.023398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3282 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3937 % / 1.2782 %
|
||
|
||
||T1||/||T2|| : 7.6690
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.554009 |
|
||
| 5 3 | 1 1 | 18 | | 0.706188 |
|
||
| 5 3 | 2 1 | 19 | | -0.397913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.041542 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.038056 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.028464 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.034192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198321
|
||
|
||
|
||
Printed all double excitations greater than 0.025860
|
||
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= 0.940590
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.721308 19.627776
|
||
2 0.904306 24.607411
|
||
3 0.940589 25.594718
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.095995613719452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3359 % / 0.8681 %
|
||
|
||
||T1||/||T2|| : 9.0585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.984690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.025962 |
|
||
| 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.022835 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | (-) 8539 | 0.022061 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.027091 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.026021 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.029961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6314 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2735 % / 1.0951 %
|
||
|
||
||T1||/||T2|| : 8.4891
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.812645 |
|
||
| 5 3 | 1 1 | 18 | | -0.545457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.025348 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.026040 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.026462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198627
|
||
|
||
|
||
Printed all double excitations greater than 0.023398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3281 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3937 % / 1.2782 %
|
||
|
||
||T1||/||T2|| : 7.6690
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.554002 |
|
||
| 5 3 | 1 1 | 18 | | 0.706193 |
|
||
| 5 3 | 2 1 | 19 | | -0.397915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.041542 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.038056 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.028464 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.034193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198321
|
||
|
||
|
||
Printed all double excitations greater than 0.025860
|
||
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= 0.904306
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.721264 19.626579
|
||
2 0.904279 24.606691
|
||
|
||
Converged root to diff. 0.000026 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.132304928724295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7979 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3354 % / 0.8667 %
|
||
|
||
||T1||/||T2|| : 9.0656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.984703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.025948 |
|
||
| 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.022819 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | (-) 8539 | 0.022035 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.027063 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.025988 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.029925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198794
|
||
|
||
|
||
Printed all double excitations greater than 0.021928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2730 % / 1.0934 %
|
||
|
||
||T1||/||T2|| : 8.4963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.812667 |
|
||
| 5 3 | 1 1 | 18 | | -0.545449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.025316 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.026005 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.026431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198629
|
||
|
||
|
||
Printed all double excitations greater than 0.023378
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.721264
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.721048 19.620717
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.721048
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.721048 19.620702
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.315536655903685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3327 % / 0.8597 %
|
||
|
||
||T1||/||T2|| : 9.1029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.984752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.025879 |
|
||
| 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.022748 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | (-) 8539 | 0.021886 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.026903 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.025788 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.029716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021840
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.461249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8534456066 23.2234363029
|
||
2 0.8549388998 23.2640708783
|
||
3 1.3244457742 36.0400028276
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.183138614254176
|
||
@@ 8 2 -198.181645321038189
|
||
@@ 8 3 -197.712138446609174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2662 %
|
||
|
||
Double Excitation Contribution : 3.7338 %
|
||
|
||
||T1||/||T2|| : 5.0776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.691607 |
|
||
| 3 6 | 1 1 | 24 | | 0.691607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.043209 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.043209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.196231
|
||
|
||
Printed all double excitations greater than 0.038646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4430 %
|
||
|
||
Double Excitation Contribution : 3.5570 %
|
||
|
||
||T1||/||T2|| : 5.2071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.691979 |
|
||
| 3 6 | 1 1 | 24 | | -0.691979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.042555 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.042555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196411
|
||
|
||
Printed all double excitations greater than 0.037720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.0400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0816 %
|
||
|
||
Double Excitation Contribution : 99.9184 %
|
||
|
||
||T1||/||T2|| : 0.0286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.019730 |
|
||
| 3 6 | 1 1 | 24 | | 0.019731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.593886 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | 4647 | 0.327686 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.593877 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | 7722 | 0.327682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.005712
|
||
|
||
Printed all double excitations greater than 0.199918
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.324446
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.853261 23.218411
|
||
2 0.854746 23.258814
|
||
3 1.330129 36.194647
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.330129
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.853271 23.218680
|
||
2 0.854754 23.259029
|
||
3 1.329902 36.188463
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.329902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.853270 23.218669
|
||
2 0.854753 23.259017
|
||
3 1.329911 36.188711
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.706673526156635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2935 %
|
||
|
||
Double Excitation Contribution : 3.7065 %
|
||
|
||
||T1||/||T2|| : 5.0970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.691710 |
|
||
| 3 6 | 1 1 | 24 | | 0.691708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.042958 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.042958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.196258
|
||
|
||
Printed all double excitations greater than 0.038505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4676 %
|
||
|
||
Double Excitation Contribution : 3.5324 %
|
||
|
||
||T1||/||T2|| : 5.2258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.692069 |
|
||
| 3 6 | 1 1 | 24 | | -0.692069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.042313 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.042313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.196436
|
||
|
||
Printed all double excitations greater than 0.037590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.1887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0808 %
|
||
|
||
Double Excitation Contribution : 99.9192 %
|
||
|
||
||T1||/||T2|| : 0.0284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.019629 |
|
||
| 3 6 | 1 1 | 24 | | 0.019630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.591880 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | 4647 | 0.330656 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.591875 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | 7722 | 0.330654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.005685
|
||
|
||
Printed all double excitations greater than 0.199919
|
||
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= 0.854753
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.852770 23.205045
|
||
2 0.854234 23.244886
|
||
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= 0.854234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.852769 23.205027
|
||
2 0.854233 23.244867
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.182351059272008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3725 %
|
||
|
||
Double Excitation Contribution : 3.6275 %
|
||
|
||
||T1||/||T2|| : 5.1543
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.692003 |
|
||
| 3 6 | 1 1 | 24 | | 0.692003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.042234 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.042234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196339
|
||
|
||
Printed all double excitations greater than 0.038092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5425 %
|
||
|
||
Double Excitation Contribution : 3.4575 %
|
||
|
||
||T1||/||T2|| : 5.2842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.692348 |
|
||
| 3 6 | 1 1 | 24 | | -0.692348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.041583 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.041583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.196512
|
||
|
||
Printed all double excitations greater than 0.037189
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.852769
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.852767 23.204976
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.183817021284995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3725 %
|
||
|
||
Double Excitation Contribution : 3.6275 %
|
||
|
||
||T1||/||T2|| : 5.1543
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.692003 |
|
||
| 3 6 | 1 1 | 24 | | 0.692003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.042234 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.042234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196339
|
||
|
||
Printed all double excitations greater than 0.038092
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.447658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8334038918 22.6780735023
|
||
2 0.8560668357 23.2947635755
|
||
3 1.2601747908 34.2911004053
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.203180329014259
|
||
@@ 8 2 -198.180517385136795
|
||
@@ 8 3 -197.776409429987865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2931 % / 0.8278 %
|
||
|
||
||T1||/||T2|| : 9.3923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.699096 |
|
||
| 3 6 | 1 1 | 24 | | 0.699095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.008010 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.008010 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.004696 |
|
||
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004696 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006894 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006893 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.018589 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018590 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006448 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.006056 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006448 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.006056 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.009216 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.009217 |
|
||
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004412 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.005675 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.006939 |
|
||
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004412 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.005675 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.006939 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008652 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006461 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006461 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008652 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007297 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007297 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011109 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007349 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015273 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004374 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009071 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006913 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007460 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007349 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004835 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004835 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.011109 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005127 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005127 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006913 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007460 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007423 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009071 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004376 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.009884 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016525 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006186 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005709 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006677 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005526 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006296 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007334 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.006205 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.004478 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.005022 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005768 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007655 |
|
||
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004728 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005947 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.004826 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.006119 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007955 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005766 |
|
||
| 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | 0.004350 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.004376 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.009884 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016525 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006186 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006677 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005526 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005709 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007334 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.006205 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | -0.004478 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.005022 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006296 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007655 |
|
||
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004728 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005947 |
|
||
| 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | -0.004350 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005768 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.004826 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.006119 |
|
||
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005766 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007423 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005675 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013463 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.008430 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004374 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.005580 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005404 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.011065 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006836 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007909 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.020921 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015437 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015273 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.017530 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004374 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005222 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005675 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015438 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.008430 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004374 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005580 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005404 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.011065 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006836 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007909 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005222 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.017530 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.020921 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198876
|
||
|
||
|
||
Printed all double excitations greater than 0.004235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7452 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3381 % / 0.9167 %
|
||
|
||
||T1||/||T2|| : 8.8708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.700162 |
|
||
| 3 6 | 1 1 | 24 | | -0.700162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.008032 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.008032 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004741 |
|
||
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004741 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | -0.006860 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006860 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.018775 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018775 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006934 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.006673 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006934 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.006673 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.009342 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.009342 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.005879 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.007404 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.005880 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.007404 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.008943 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006605 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.006605 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008943 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007803 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007803 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.013869 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008826 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.016235 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005102 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.009202 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007466 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007455 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.008826 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.005456 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | -0.004783 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.005456 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.013869 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005264 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005264 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.007466 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.007455 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007553 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009202 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.010027 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.016593 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006398 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005781 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006799 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005781 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005233 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007841 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.006607 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.004985 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.005233 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.005888 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.007036 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005888 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.010897 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.007467 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.012980 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.011574 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | -0.004878 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | 0.004963 |
|
||
| 1 8 6 6 | 4 3 1 1 | 42 40 | (+) 4701 | 0.005130 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.010027 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016593 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.006398 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.006799 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005781 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005781 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.007841 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.006607 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | 0.004985 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.005233 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.005233 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007036 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005888 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005888 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.007467 |
|
||
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | -0.004963 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.011574 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.007553 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.005705 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.013451 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.008440 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.004496 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005671 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.005314 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.011319 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006745 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007855 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.021384 |
|
||
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.004783 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.018493 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.016235 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.017991 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005102 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.005282 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005705 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.018493 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.008440 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004496 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005671 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005314 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.011319 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006745 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007855 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005282 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.017991 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.021384 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.198741
|
||
|
||
|
||
Printed all double excitations greater than 0.004481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0718 %
|
||
|
||
Double Excitation Contribution (+/-): 28.5526 % / 71.3756 %
|
||
|
||
||T1||/||T2|| : 0.0268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.016598 |
|
||
| 2 7 | 2 1 | 32 | | 0.007092 |
|
||
| 3 6 | 1 1 | 24 | | 0.016598 |
|
||
| 3 6 | 2 1 | 25 | | -0.007092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.445203 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.499571 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.260480 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.286294 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.499580 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.286293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
|
||
Printed all single excitations greater than 0.005358
|
||
|
||
|
||
Printed all double excitations greater than 0.199928
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.260175
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.833132 22.670664
|
||
2 0.855816 23.287944
|
||
3 1.268515 34.518054
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.268515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.833154 22.671282
|
||
2 0.855840 23.288584
|
||
3 1.268164 34.508488
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.268164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.833153 22.671256
|
||
2 0.855839 23.288557
|
||
3 1.268178 34.508892
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.768405737954765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2903 % / 0.8196 %
|
||
|
||
||T1||/||T2|| : 9.4393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.699141 |
|
||
| 3 6 | 1 1 | 24 | | 0.699141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.007994 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.007994 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.004692 |
|
||
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004692 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006886 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006886 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.018532 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018532 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006416 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.006027 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006416 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.006027 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.009170 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.009170 |
|
||
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004414 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.005630 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.006893 |
|
||
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004414 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.005630 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.006893 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008622 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006432 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006432 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008622 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007264 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007264 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011024 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007274 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015085 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004377 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009052 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006896 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007442 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007274 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004820 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004820 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.011024 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005127 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005127 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006896 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007442 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007412 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009052 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004365 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.009831 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016467 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006176 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005698 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006639 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005514 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006286 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007290 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.006158 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.004458 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.005013 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005752 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007576 |
|
||
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004687 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005930 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.004753 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.006065 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007934 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005753 |
|
||
| 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | 0.004334 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.004365 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.009831 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016467 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006176 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006639 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005514 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005698 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007290 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.006158 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | -0.004458 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.005013 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006286 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007576 |
|
||
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004687 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005930 |
|
||
| 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | -0.004334 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005752 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.004753 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.006065 |
|
||
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005753 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007412 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005657 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013353 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.008395 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004341 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.005570 |
|
||
| 6 5 3 5 | 4 4 1 1 | 17 44 | (-) 9993 | -0.004224 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005343 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010975 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006792 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007859 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.020749 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015323 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015085 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.017370 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004377 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005226 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005657 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015323 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.008395 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004341 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005570 |
|
||
| 7 6 2 6 | 6 3 1 1 | 12 57 | (-) 10469 | 0.004224 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005343 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.010975 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006792 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007859 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005226 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.017370 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.020749 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198887
|
||
|
||
|
||
Printed all double excitations greater than 0.004214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7591 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3340 % / 0.9069 %
|
||
|
||
||T1||/||T2|| : 8.9213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.700216 |
|
||
| 3 6 | 1 1 | 24 | | -0.700216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.008014 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.008014 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004737 |
|
||
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004737 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | -0.006852 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006852 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.018714 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018714 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006901 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.006641 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006901 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.006641 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.009293 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.009293 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.005831 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.007353 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.005831 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.007353 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.008912 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006576 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.006576 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008912 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007768 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007768 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.013780 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008750 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.016033 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005105 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.009180 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007445 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007435 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.008750 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.005439 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | -0.004765 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.005439 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.013780 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005264 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005264 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.007445 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.007435 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007540 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009180 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.009972 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.016530 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006388 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005770 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006759 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005770 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005225 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007793 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.006558 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.004963 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.005225 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.005876 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.006963 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005876 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.010650 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.007276 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.012827 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.011441 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | -0.004796 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | 0.004895 |
|
||
| 1 8 6 6 | 4 3 1 1 | 42 40 | (+) 4701 | 0.005077 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.009972 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016530 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.006388 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.006759 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005770 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005770 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.007793 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.006558 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | 0.004963 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.005225 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.005225 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.006963 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005876 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005876 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.007276 |
|
||
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | -0.004895 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.011441 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.007540 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.005687 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.013341 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.008406 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.004462 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005661 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.005250 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.011226 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006702 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007805 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.021206 |
|
||
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.004765 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.018371 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.016033 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.017825 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005105 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.005285 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005687 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.018371 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.008406 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004462 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005661 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005250 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.011226 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006702 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007805 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005285 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.017825 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.021206 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.198755
|
||
|
||
|
||
Printed all double excitations greater than 0.004456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0723 %
|
||
|
||
Double Excitation Contribution (+/-): 28.3419 % / 71.5859 %
|
||
|
||
||T1||/||T2|| : 0.0269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.016543 |
|
||
| 2 7 | 2 1 | 32 | | 0.007276 |
|
||
| 3 6 | 1 1 | 24 | | 0.016543 |
|
||
| 3 6 | 2 1 | 25 | | -0.007276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.441076 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.498069 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.262922 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.289955 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.498072 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.289956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.005376
|
||
|
||
|
||
Printed all double excitations greater than 0.199928
|
||
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= 0.855839
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.832674 22.658226
|
||
2 0.855394 23.276450
|
||
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= 0.855394
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.832674 22.658200
|
||
2 0.855393 23.276423
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.181191401592741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9104 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2850 % / 0.8045 %
|
||
|
||
||T1||/||T2|| : 9.5279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.699222 |
|
||
| 3 6 | 1 1 | 24 | | 0.699222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.007959 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.007959 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.004684 |
|
||
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004684 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006869 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006869 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.018422 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018422 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006352 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005967 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006352 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005967 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.009083 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.009083 |
|
||
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004416 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.005542 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.006803 |
|
||
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004416 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.005542 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.006803 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008565 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006378 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006378 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008565 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007203 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007203 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.010875 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007146 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014747 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004381 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009010 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006857 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007402 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007146 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004788 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004788 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.010875 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005128 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005128 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006857 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007402 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007388 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009010 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004342 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.009732 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016354 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006156 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005676 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006569 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005491 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006266 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007213 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.006074 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.004422 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004995 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005721 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007438 |
|
||
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004615 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005896 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.004563 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005926 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007893 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005727 |
|
||
| 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | 0.004305 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.004342 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.009732 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016354 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006156 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006569 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005491 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005676 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007213 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.006074 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | -0.004422 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004995 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006266 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007438 |
|
||
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004615 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005896 |
|
||
| 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | -0.004305 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005721 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.004563 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005926 |
|
||
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005727 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007388 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005622 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013157 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.008335 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004280 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.005552 |
|
||
| 6 5 3 5 | 4 4 1 1 | 17 44 | (-) 9993 | -0.004212 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005237 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010816 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006715 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007772 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.020440 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015120 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014747 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.017082 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004381 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005230 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005622 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015120 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.008335 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004280 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005552 |
|
||
| 7 6 2 6 | 6 3 1 1 | 12 57 | (-) 10469 | 0.004212 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005237 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.010816 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006715 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007772 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005230 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.017082 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.020440 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198907
|
||
|
||
|
||
Printed all double excitations greater than 0.004175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3265 % / 0.8891 %
|
||
|
||
||T1||/||T2|| : 9.0148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.700314 |
|
||
| 3 6 | 1 1 | 24 | | -0.700314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.007979 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.007979 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004729 |
|
||
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004729 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | -0.006835 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006835 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.018597 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018597 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006836 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.006580 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006836 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.006580 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.009201 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.009201 |
|
||
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | 0.004420 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.005740 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.007259 |
|
||
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004420 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.005740 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.007259 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.008856 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006522 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.006522 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008856 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007702 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007702 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.013618 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008611 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015670 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005109 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.009137 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007403 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007397 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.008611 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.005405 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | -0.004730 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.005405 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.013618 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005264 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005264 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.007403 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.007397 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007515 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009137 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.009868 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.016412 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006368 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005748 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006685 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005748 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005208 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007704 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.006468 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.004922 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.005208 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.005851 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.006830 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005851 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.010227 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.006952 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.012541 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.011200 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | -0.004654 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | 0.004766 |
|
||
| 1 8 6 6 | 4 3 1 1 | 42 40 | (+) 4701 | 0.004982 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.009868 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016412 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.006368 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.006685 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005748 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005748 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.007704 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.006468 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | 0.004922 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.005208 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.005208 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.006830 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005851 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005851 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.006952 |
|
||
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | -0.004766 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.011200 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.007515 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.005653 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.013140 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.008344 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005642 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.005137 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.011057 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006622 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007714 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.020882 |
|
||
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.004730 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.018147 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.015670 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.017523 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005109 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.005289 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005653 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.018147 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.008344 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005642 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005137 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.011057 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006622 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007714 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005289 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.017523 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.020882 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.198781
|
||
|
||
|
||
Printed all double excitations greater than 0.004410
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.832674
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.832652 22.657606
|
||
|
||
Converged root to diff. 0.000022 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.203932509337250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2848 % / 0.8039 %
|
||
|
||
||T1||/||T2|| : 9.5319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.699226 |
|
||
| 3 6 | 1 1 | 24 | | 0.699226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.007956 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.007956 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.004684 |
|
||
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004684 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006868 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006868 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.018417 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018417 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006348 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005964 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006348 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005964 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.009080 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.009080 |
|
||
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004416 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.005538 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.006799 |
|
||
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004416 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.005538 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.006799 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008560 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006373 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006373 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008560 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007199 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007199 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.010868 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007141 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014735 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004381 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009007 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006855 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007400 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007141 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004786 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004786 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.010868 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005129 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005129 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006855 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007400 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007386 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009007 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004341 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.009728 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016348 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006155 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005674 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006564 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005490 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006265 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007210 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.006070 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.004421 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004994 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005719 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007435 |
|
||
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004612 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005894 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.004556 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005921 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007890 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005725 |
|
||
| 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | 0.004303 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.004341 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.009728 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016348 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006155 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006564 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005490 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005674 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007210 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.006070 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | -0.004421 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004994 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006265 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007435 |
|
||
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004612 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005894 |
|
||
| 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | -0.004303 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005719 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.004556 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005921 |
|
||
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005725 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007386 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005620 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013147 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.008332 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004276 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.005551 |
|
||
| 6 5 3 5 | 4 4 1 1 | 17 44 | (-) 9993 | -0.004211 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005232 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010809 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006710 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007766 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.020430 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015109 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014735 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.017072 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004381 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005230 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005620 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015109 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.008332 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004276 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005551 |
|
||
| 7 6 2 6 | 6 3 1 1 | 12 57 | (-) 10469 | 0.004211 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005232 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.010809 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006710 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007766 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005230 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.017072 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.020430 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198908
|
||
|
||
|
||
Printed all double excitations greater than 0.004174
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.5351673095
|
||
Total MP2 energy: -199.0186720155
|
||
Total CC2 energy: -199.0211501014
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0370821 | 28.22044 | 227613.208 | 97.50 |
|
||
| ^1Ag | 2 | 1.1155357 | 30.35527 | 244831.782 | 96.60 |
|
||
| ^1Ag | 3 | 1.1859767 | 32.27207 | 260291.792 | 97.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9654320 | 26.27074 | 211887.828 | 99.33 |
|
||
| ^3Ag | 2 | 1.0093051 | 27.46459 | 221516.860 | 99.14 |
|
||
| ^3Ag | 3 | 1.1346965 | 30.87666 | 249037.086 | 99.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5691940 | 15.48856 | 124923.644 | 97.44 |
|
||
| ^1B3u | 2 | 0.8960976 | 24.38406 | 196670.689 | 96.86 |
|
||
| ^1B3u | 3 | 1.1659528 | 31.72719 | 255897.069 | 95.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5133166 | 13.96806 | 112659.972 | 99.17 |
|
||
| ^3B3u | 2 | 0.8655636 | 23.55318 | 189969.241 | 98.94 |
|
||
| ^3B3u | 3 | 1.1322280 | 30.80949 | 248495.323 | 98.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5691940 | 15.48856 | 124923.644 | 97.44 |
|
||
| ^1B2u | 2 | 0.8960976 | 24.38406 | 196670.689 | 96.86 |
|
||
| ^1B2u | 3 | 1.1659528 | 31.72719 | 255897.069 | 95.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5133166 | 13.96806 | 112659.972 | 99.17 |
|
||
| ^3B2u | 2 | 0.8655636 | 23.55318 | 189969.241 | 98.94 |
|
||
| ^3B2u | 3 | 1.1322280 | 30.80949 | 248495.323 | 98.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0333559 | 28.11904 | 226795.399 | 97.33 |
|
||
| ^1B1g | 2 | 1.0370823 | 28.22044 | 227613.248 | 97.14 |
|
||
| ^1B1g | 3 | 1.2708700 | 34.58213 | 278923.728 | 95.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0093048 | 27.46458 | 221516.790 | 99.14 |
|
||
| ^3B1g | 2 | 1.0344218 | 28.14805 | 227029.337 | 99.02 |
|
||
| ^3B1g | 3 | 1.2581191 | 34.23516 | 276125.223 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8495969 | 23.11871 | 186464.959 | 97.21 |
|
||
| ^1B1u | 2 | 0.8849578 | 24.08093 | 194225.782 | 96.87 |
|
||
| ^1B1u | 3 | 1.0221179 | 27.81324 | 224328.951 | 96.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7969649 | 21.68652 | 174913.582 | 99.20 |
|
||
| ^3B1u | 2 | 0.8291931 | 22.56349 | 181986.845 | 99.08 |
|
||
| ^3B1u | 3 | 0.9144848 | 24.88440 | 200706.207 | 99.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.7358343 | 20.02307 | 161496.957 | 96.96 |
|
||
| ^1B2g | 2 | 0.9173828 | 24.96325 | 201342.239 | 96.79 |
|
||
| ^1B2g | 3 | 0.9866869 | 26.84912 | 216552.740 | 96.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.7169459 | 19.50909 | 157351.442 | 99.00 |
|
||
| ^3B2g | 2 | 0.9039925 | 24.59889 | 198403.412 | 99.00 |
|
||
| ^3B2g | 3 | 0.9412835 | 25.61363 | 206587.843 | 98.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.7358343 | 20.02307 | 161496.957 | 96.96 |
|
||
| ^1B3g | 2 | 0.9173828 | 24.96325 | 201342.239 | 96.79 |
|
||
| ^1B3g | 3 | 0.9866869 | 26.84912 | 216552.740 | 96.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.7169459 | 19.50909 | 157351.442 | 99.00 |
|
||
| ^3B3g | 2 | 0.9039925 | 24.59889 | 198403.412 | 99.00 |
|
||
| ^3B3g | 3 | 0.9412835 | 25.61363 | 206587.843 | 98.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8495967 | 23.11870 | 186464.921 | 97.21 |
|
||
| ^1Au | 2 | 0.8509641 | 23.15591 | 186765.024 | 97.31 |
|
||
| ^1Au | 3 | 1.4582683 | 39.68150 | 320052.903 | 95.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8291939 | 22.56351 | 181987.022 | 99.08 |
|
||
| ^3Au | 2 | 0.8522700 | 23.19145 | 187051.646 | 99.00 |
|
||
| ^3Au | 3 | 1.4452136 | 39.32626 | 317187.711 | 98.44 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.9840680074
|
||
2 ^1Ag -197.9056144113
|
||
3 ^1Ag -197.8351734229
|
||
1 ^3Ag -198.0557181110
|
||
2 ^3Ag -198.0118450133
|
||
3 ^3Ag -197.8864536353
|
||
1 ^1B3u -198.4519560938
|
||
2 ^1B3u -198.1250525005
|
||
3 ^1B3u -197.8551972535
|
||
1 ^3B3u -198.5078334965
|
||
2 ^3B3u -198.1555865427
|
||
3 ^3B3u -197.8889220890
|
||
1 ^1B2u -198.4519560938
|
||
2 ^1B2u -198.1250525005
|
||
3 ^1B2u -197.8551972535
|
||
1 ^3B2u -198.5078334965
|
||
2 ^3B2u -198.1555865427
|
||
3 ^3B2u -197.8889220890
|
||
1 ^1B1g -197.9877942206
|
||
2 ^1B1g -197.9840678255
|
||
3 ^1B1g -197.7502800759
|
||
1 ^3B1g -198.0118453340
|
||
2 ^3B1g -197.9867283193
|
||
3 ^3B1g -197.7630310025
|
||
1 ^1B1u -198.1715532290
|
||
2 ^1B1u -198.1361923162
|
||
3 ^1B1u -197.9990321839
|
||
1 ^3B1u -198.2241851761
|
||
2 ^3B1u -198.1919570147
|
||
3 ^3B1u -198.1066653273
|
||
1 ^1B2g -198.2853158144
|
||
2 ^1B2g -198.1037673498
|
||
3 ^1B2g -198.0344632072
|
||
1 ^3B2g -198.3042041718
|
||
2 ^3B2g -198.1171576319
|
||
3 ^3B2g -198.0798666188
|
||
1 ^1B3g -198.2853158144
|
||
2 ^1B3g -198.1037673498
|
||
3 ^1B3g -198.0344632072
|
||
1 ^3B3g -198.3042041718
|
||
2 ^3B3g -198.1171576319
|
||
3 ^3B3g -198.0798666188
|
||
1 ^1Au -198.1715534004
|
||
2 ^1Au -198.1701860297
|
||
3 ^1Au -197.5628817621
|
||
1 ^3Au -198.1919562101
|
||
2 ^3Au -198.1688800845
|
||
3 ^3Au -197.5759365367
|
||
|
||
|
||
Total SCF energy: -198.5351673095
|
||
Total RSTAR energy: -199.0211501014
|
||
Total CCSD energy: -199.0254135391
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0373071 | 28.22656 | 227662.596 | 97.02 |
|
||
| ^1Ag | 2 | 1.1198834 | 30.47358 | 245785.998 | 95.80 |
|
||
| ^1Ag | 3 | 1.1879940 | 32.32696 | 260734.541 | 96.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9651876 | 26.26409 | 211834.191 | 99.35 |
|
||
| ^3Ag | 2 | 1.0104301 | 27.49520 | 221763.767 | 99.16 |
|
||
| ^3Ag | 3 | 1.1348043 | 30.87960 | 249060.762 | 99.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5711349 | 15.54137 | 125349.610 | 97.20 |
|
||
| ^1B3u | 2 | 0.8976189 | 24.42545 | 197004.570 | 96.42 |
|
||
| ^1B3u | 3 | 1.1686333 | 31.80013 | 256485.367 | 95.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5132741 | 13.96690 | 112650.645 | 99.14 |
|
||
| ^3B3u | 2 | 0.8661903 | 23.57024 | 190106.784 | 98.89 |
|
||
| ^3B3u | 3 | 1.1332826 | 30.83819 | 248726.774 | 98.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5711349 | 15.54137 | 125349.610 | 97.20 |
|
||
| ^1B2u | 2 | 0.8976189 | 24.42545 | 197004.570 | 96.42 |
|
||
| ^1B2u | 3 | 1.1686333 | 31.80013 | 256485.367 | 95.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5132741 | 13.96690 | 112650.645 | 99.14 |
|
||
| ^3B2u | 2 | 0.8661903 | 23.57024 | 190106.784 | 98.89 |
|
||
| ^3B2u | 3 | 1.1332826 | 30.83819 | 248726.774 | 98.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0349567 | 28.16260 | 227146.730 | 97.14 |
|
||
| ^1B1g | 2 | 1.0373072 | 28.22657 | 227662.624 | 96.55 |
|
||
| ^1B1g | 3 | 1.2729427 | 34.63853 | 279378.632 | 94.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0104285 | 27.49516 | 221763.418 | 99.16 |
|
||
| ^3B1g | 2 | 1.0343794 | 28.14690 | 227020.037 | 98.93 |
|
||
| ^3B1g | 3 | 1.2627890 | 34.36224 | 277150.138 | 98.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8512244 | 23.16299 | 186822.164 | 96.96 |
|
||
| ^1B1u | 2 | 0.8907765 | 24.23926 | 195502.837 | 96.74 |
|
||
| ^1B1u | 3 | 1.0238951 | 27.86160 | 224719.008 | 96.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7973173 | 21.69611 | 174990.923 | 99.22 |
|
||
| ^3B1u | 2 | 0.8307846 | 22.60680 | 182336.152 | 99.09 |
|
||
| ^3B1u | 3 | 0.9106868 | 24.78105 | 199872.645 | 99.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.7383264 | 20.09088 | 162043.908 | 96.70 |
|
||
| ^1B2g | 2 | 0.9171862 | 24.95791 | 201299.107 | 96.17 |
|
||
| ^1B2g | 3 | 0.9852258 | 26.80936 | 216232.071 | 95.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.7192652 | 19.57220 | 157860.464 | 99.02 |
|
||
| ^3B2g | 2 | 0.9027493 | 24.56506 | 198130.565 | 98.92 |
|
||
| ^3B2g | 3 | 0.9411211 | 25.60921 | 206552.203 | 98.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.7383264 | 20.09088 | 162043.908 | 96.70 |
|
||
| ^1B3g | 2 | 0.9171862 | 24.95791 | 201299.107 | 96.17 |
|
||
| ^1B3g | 3 | 0.9852258 | 26.80936 | 216232.071 | 95.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.7192652 | 19.57220 | 157860.464 | 99.02 |
|
||
| ^3B3g | 2 | 0.9027493 | 24.56506 | 198130.565 | 98.92 |
|
||
| ^3B3g | 3 | 0.9411211 | 25.60921 | 206552.203 | 98.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8512243 | 23.16299 | 186822.141 | 96.96 |
|
||
| ^1Au | 2 | 0.8526336 | 23.20134 | 187131.453 | 97.10 |
|
||
| ^1Au | 3 | 1.4612486 | 39.76260 | 320707.005 | 95.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8307841 | 22.60679 | 182336.039 | 99.09 |
|
||
| ^3Au | 2 | 0.8537190 | 23.23087 | 187369.655 | 99.00 |
|
||
| ^3Au | 3 | 1.4476582 | 39.39278 | 317724.247 | 98.21 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.9881064194
|
||
2 ^1Ag -197.9055301195
|
||
3 ^1Ag -197.8374195474
|
||
1 ^3Ag -198.0602259395
|
||
2 ^3Ag -198.0149834588
|
||
3 ^3Ag -197.8906091998
|
||
1 ^1B3u -198.4542786887
|
||
2 ^1B3u -198.1277946631
|
||
3 ^1B3u -197.8567802072
|
||
1 ^3B3u -198.5121394284
|
||
2 ^3B3u -198.1592232886
|
||
3 ^3B3u -197.8921309589
|
||
1 ^1B2u -198.4542786887
|
||
2 ^1B2u -198.1277946631
|
||
3 ^1B2u -197.8567802072
|
||
1 ^3B2u -198.5121394284
|
||
2 ^3B2u -198.1592232886
|
||
3 ^3B2u -197.8921309589
|
||
1 ^1B1g -197.9904568747
|
||
2 ^1B1g -197.9881062901
|
||
3 ^1B1g -197.7524708192
|
||
1 ^3B1g -198.0149850498
|
||
2 ^3B1g -197.9910341338
|
||
3 ^3B1g -197.7626245819
|
||
1 ^1B1u -198.1741891191
|
||
2 ^1B1u -198.1346370624
|
||
3 ^1B1u -198.0015183923
|
||
1 ^3B1u -198.2280962205
|
||
2 ^3B1u -198.1946288934
|
||
3 ^3B1u -198.1147267503
|
||
1 ^1B2g -198.2870871615
|
||
2 ^1B2g -198.1082273122
|
||
3 ^1B2g -198.0401877202
|
||
1 ^3B2g -198.3061483357
|
||
2 ^3B2g -198.1226642506
|
||
3 ^3B2g -198.0842924457
|
||
1 ^1B3g -198.2870871615
|
||
2 ^1B3g -198.1082273122
|
||
3 ^1B3g -198.0401877202
|
||
1 ^3B3g -198.3061483357
|
||
2 ^3B3g -198.1226642506
|
||
3 ^3B3g -198.0842924457
|
||
1 ^1Au -198.1741892263
|
||
2 ^1Au -198.1727798934
|
||
3 ^1Au -197.5641648932
|
||
1 ^3Au -198.1946294087
|
||
2 ^3Au -198.1716945673
|
||
3 ^3Au -197.5777553403
|
||
|
||
|
||
Total SCF energy: -198.5351673095
|
||
Total RSTAR energy: -199.0254135391
|
||
Total CC3 energy: -199.0365842208
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0375054 | 28.23196 | 227706.104 | 95.53 |
|
||
| ^1Ag | 2 | 1.1153197 | 30.34939 | 244784.371 | 88.49 |
|
||
| ^1Ag | 3 | 1.1633435 | 31.65619 | 255324.375 | 3.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9677720 | 26.33442 | 212401.400 | 99.24 |
|
||
| ^3Ag | 2 | 1.0123585 | 27.54768 | 222187.007 | 99.00 |
|
||
| ^3Ag | 3 | 1.1354578 | 30.89738 | 249204.181 | 98.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5718441 | 15.56067 | 125505.269 | 96.78 |
|
||
| ^1B3u | 2 | 0.8970062 | 24.40878 | 196870.095 | 95.54 |
|
||
| ^1B3u | 3 | 1.1682031 | 31.78842 | 256390.950 | 93.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5141511 | 13.99076 | 112843.133 | 99.00 |
|
||
| ^3B3u | 2 | 0.8660219 | 23.56565 | 190069.832 | 98.60 |
|
||
| ^3B3u | 3 | 1.1331358 | 30.83419 | 248694.555 | 97.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5718441 | 15.56067 | 125505.269 | 96.78 |
|
||
| ^1B2u | 2 | 0.8970062 | 24.40878 | 196870.095 | 95.54 |
|
||
| ^1B2u | 3 | 1.1682031 | 31.78842 | 256390.950 | 93.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5141511 | 13.99076 | 112843.133 | 99.00 |
|
||
| ^3B2u | 2 | 0.8660219 | 23.56565 | 190069.832 | 98.60 |
|
||
| ^3B2u | 3 | 1.1331358 | 30.83419 | 248694.555 | 97.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0366625 | 28.20902 | 227521.127 | 96.60 |
|
||
| ^1B1g | 2 | 1.0375053 | 28.23196 | 227706.100 | 94.62 |
|
||
| ^1B1g | 3 | 1.1633391 | 31.65607 | 255323.419 | 2.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0123598 | 27.54771 | 222187.297 | 99.00 |
|
||
| ^3B1g | 2 | 1.0341661 | 28.14109 | 226973.225 | 97.96 |
|
||
| ^3B1g | 3 | 1.1219572 | 30.53001 | 246241.143 | 13.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8527708 | 23.20507 | 187161.562 | 96.37 |
|
||
| ^1B1u | 2 | 0.8928278 | 24.29508 | 195953.048 | 96.07 |
|
||
| ^1B1u | 3 | 1.0231328 | 27.84086 | 224551.684 | 95.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7997794 | 21.76311 | 175531.298 | 99.07 |
|
||
| ^3B1u | 2 | 0.8326493 | 22.65754 | 182745.393 | 98.91 |
|
||
| ^3B1u | 3 | 0.9110902 | 24.79203 | 199961.181 | 99.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.7395412 | 20.12394 | 162310.541 | 96.03 |
|
||
| ^1B2g | 2 | 0.9181728 | 24.98475 | 201515.637 | 95.19 |
|
||
| ^1B2g | 3 | 0.9841042 | 26.77884 | 215985.894 | 93.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.7210476 | 19.62070 | 158251.647 | 98.81 |
|
||
| ^3B2g | 2 | 0.9042793 | 24.60669 | 198466.362 | 98.63 |
|
||
| ^3B2g | 3 | 0.9405886 | 25.59472 | 206435.336 | 98.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.7395412 | 20.12394 | 162310.541 | 96.03 |
|
||
| ^1B3g | 2 | 0.9181728 | 24.98475 | 201515.637 | 95.19 |
|
||
| ^1B3g | 3 | 0.9841042 | 26.77884 | 215985.894 | 93.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.7210476 | 19.62070 | 158251.647 | 98.81 |
|
||
| ^3B3g | 2 | 0.9042793 | 24.60669 | 198466.362 | 98.63 |
|
||
| ^3B3g | 3 | 0.9405886 | 25.59472 | 206435.336 | 98.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8527672 | 23.20498 | 187160.765 | 96.37 |
|
||
| ^1Au | 2 | 0.8542332 | 23.24487 | 187482.507 | 96.54 |
|
||
| ^1Au | 3 | 1.3299107 | 36.18871 | 291881.657 | 0.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8326517 | 22.65761 | 182745.926 | 98.91 |
|
||
| ^3Au | 2 | 0.8553928 | 23.27642 | 187737.022 | 98.78 |
|
||
| ^3Au | 3 | 1.2681785 | 34.50889 | 278333.002 | 0.07 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.9990788609
|
||
2 ^1Ag -197.9212645521
|
||
3 ^1Ag -197.8732407600
|
||
1 ^3Ag -198.0688122233
|
||
2 ^3Ag -198.0242257196
|
||
3 ^3Ag -197.9011264155
|
||
1 ^1B3u -198.4647401361
|
||
2 ^1B3u -198.1395780590
|
||
3 ^1B3u -197.8683810839
|
||
1 ^3B3u -198.5224330709
|
||
2 ^3B3u -198.1705623386
|
||
3 ^3B3u -197.9034484435
|
||
1 ^1B2u -198.4647401361
|
||
2 ^1B2u -198.1395780590
|
||
3 ^1B2u -197.8683810839
|
||
1 ^3B2u -198.5224330709
|
||
2 ^3B2u -198.1705623386
|
||
3 ^3B2u -197.9034484435
|
||
1 ^1B1g -197.9999216775
|
||
2 ^1B1g -197.9990788793
|
||
3 ^1B1g -197.8732451157
|
||
1 ^3B1g -198.0242243969
|
||
2 ^3B1g -198.0024181055
|
||
3 ^3B1g -197.9146270083
|
||
1 ^1B1u -198.1838133910
|
||
2 ^1B1u -198.1437564308
|
||
3 ^1B1u -198.0134514584
|
||
1 ^3B1u -198.2368047732
|
||
2 ^3B1u -198.2039349348
|
||
3 ^3B1u -198.1254940332
|
||
1 ^1B2g -198.2970429763
|
||
2 ^1B2g -198.1184114112
|
||
3 ^1B2g -198.0524800680
|
||
1 ^3B2g -198.3155366559
|
||
2 ^3B2g -198.1323049287
|
||
3 ^3B2g -198.0959956137
|
||
1 ^1B3g -198.2970429763
|
||
2 ^1B3g -198.1184114112
|
||
3 ^1B3g -198.0524800680
|
||
1 ^3B3g -198.3155366559
|
||
2 ^3B3g -198.1323049287
|
||
3 ^3B3g -198.0959956137
|
||
1 ^1Au -198.1838170213
|
||
2 ^1Au -198.1823510593
|
||
3 ^1Au -197.7066735262
|
||
1 ^3Au -198.2039325093
|
||
2 ^3Au -198.1811914016
|
||
3 ^3Au -197.7684057380
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 8070.650 2282.778
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:20:54 2019
|
||
Host name : nazare086.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 hours 14 minutes 31 seconds
|
||
Total wall time used in DALTON: 38 minutes 3 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:20:54 2019
|
||
Host name : nazare086.cluster
|