16050 lines
652 KiB
Plaintext
16050 lines
652 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 11:59:01 2019
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Host name : nazare020.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
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-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 2.700
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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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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 1.35000000 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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||
|
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* Direct product table
|
||
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-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 1.3500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000
|
||
|
||
|
||
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: 1.428778 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.428778
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 19.391745 0.000000 1.000000 0.000000
|
||
IC 19.391745 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 26061.55 MHz ( 0.869320 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 30.000000000000 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 0.30 seconds
|
||
Total CPU time used in HERMIT: 0.32 seconds
|
||
Total wall time used in HERMIT: 0.10 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
|
||
-26.385499 -1.779386 -0.793208
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.798092
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.798092
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.385199 -1.458405 -0.568703
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.661908
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.661908
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:59:01 2019
|
||
Host name : nazare020.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 -198.632368423 1.88D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001883
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.744544525 4.01D-01 -1.12D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000359
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.749893967 8.39D-02 -5.35D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001964
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.750419099 2.81D-02 -5.25D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001239
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.750458973 6.20D-03 -3.99D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001473
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.750460888 5.83D-04 -1.91D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001424
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.750460909 6.38D-05 -2.12D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001426
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.750460909 5.31D-06 -3.14D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001426
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.750460909 4.11D-07 -2.27D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.750460909293 4.11D-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 -26.43046850 -1.75633976 -0.74374952 0.68309140 0.95573691
|
||
2.09563709 2.33322636 3.21206847 3.85322065 6.85346385
|
||
7.16437802 8.70592540 8.86158355 9.55538289 13.31879299
|
||
21.99676393
|
||
|
||
2 B3u -0.80595759 0.81036003 1.88100002 3.75919789 6.91293073
|
||
7.31912429 8.68374306 8.86391384
|
||
|
||
3 B2u -0.80595759 0.81036003 1.88100002 3.75919789 6.91293073
|
||
7.31912429 8.68374306 8.86391384
|
||
|
||
4 B1g 2.09563709 7.16437802 8.70592540
|
||
|
||
5 B1u -26.43023677 -1.50158023 0.08076401 0.77287310 1.21568242
|
||
2.31648679 3.20421284 3.43191783 5.19631305 7.41662942
|
||
8.21010908 8.84969027 9.15190996 11.23736068 14.49278348
|
||
22.31559199
|
||
|
||
6 B2g -0.66813678 0.94154761 2.79519842 4.02060614 7.34297093
|
||
7.71556182 9.00915823 9.38490970
|
||
|
||
7 B3g -0.66813678 0.94154761 2.79519842 4.02060614 7.34297093
|
||
7.71556182 9.00915823 9.38490970
|
||
|
||
8 Au 2.31648679 7.41662942 8.84969027
|
||
|
||
E(LUMO) : 0.08076401 au (symmetry 5)
|
||
- E(HOMO) : -0.66813678 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 0.74890079 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.132 0.026
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.750460909293
|
||
@ Nuclear repulsion: 30.000000000000
|
||
@ Electronic energy: -228.750460909293
|
||
|
||
@ Final gradient norm: 0.000000411218
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:59:01 2019
|
||
Host name : nazare020.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 0.7037 -0.0028 0.0039 0.0356 0.0024 -0.0000 0.0649
|
||
2 F :s -0.0119 0.6625 0.1659 -0.2118 0.0392 -0.0000 0.4432
|
||
3 F :s 0.0039 0.0028 -0.0063 -0.5126 0.1158 0.0000 0.0076
|
||
4 F :s 0.0013 -0.0342 0.0831 2.0642 -0.2229 0.0000 -0.2436
|
||
5 F :pz -0.0018 -0.0780 0.6217 -0.0576 -0.0852 0.0000 -0.3354
|
||
6 F :pz 0.0006 -0.0180 0.0357 -0.1320 -1.0619 -0.0000 -0.1615
|
||
7 F :pz 0.0006 0.0141 -0.0067 0.2117 0.9917 -0.0000 0.3739
|
||
8 F :dxx 0.0009 -0.0001 0.0007 -0.0511 0.0083 0.0052 0.0020
|
||
9 F :dyy 0.0009 -0.0001 0.0007 -0.0511 0.0083 -0.0052 0.0020
|
||
10 F :dzz 0.0008 0.0018 -0.0042 -0.0533 0.0164 0.0000 -0.0166
|
||
11 F :dxx 0.0016 0.0003 -0.0012 -0.3614 0.0648 -0.3483 0.1654
|
||
12 F :dyy 0.0016 0.0003 -0.0012 -0.3614 0.0648 0.3483 0.1654
|
||
13 F :dzz 0.0015 0.0100 -0.0246 -0.3780 0.1440 -0.0000 -0.3650
|
||
14 F :fxxz 0.0001 0.0016 -0.0031 0.0126 0.0681 0.0061 0.0164
|
||
15 F :fyyz 0.0001 0.0016 -0.0031 0.0126 0.0681 -0.0061 0.0164
|
||
16 F :fzzz 0.0001 -0.0002 0.0002 0.0097 0.0705 0.0000 0.0106
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.6461 0.0762 0.2274 0.0000 -0.0000 0.0584
|
||
2 F :s -2.9667 0.2700 0.7722 0.0000 -0.0000 0.2234
|
||
3 F :s 0.9786 -0.0577 -0.2955 -0.0000 0.0000 -0.1023
|
||
4 F :s -0.7273 0.0337 -0.0398 -0.0000 0.0000 0.0050
|
||
5 F :pz 0.0590 2.4586 -0.2136 -0.0000 0.0000 -0.1292
|
||
6 F :pz -0.1032 -3.9804 0.9865 0.0000 -0.0000 2.7077
|
||
7 F :pz 0.0691 -0.0967 -0.1447 -0.0000 0.0000 -0.4072
|
||
8 F :dxx 0.1382 -0.0131 -0.0724 -0.0176 0.4073 0.1491
|
||
9 F :dyy 0.1382 -0.0131 -0.0724 0.0176 -0.4073 0.1491
|
||
10 F :dzz 0.1396 -0.0064 -0.0280 0.0000 0.0000 -0.3547
|
||
11 F :dxx 0.8452 0.0309 -0.1166 -0.0055 -0.1948 -0.1612
|
||
12 F :dyy 0.8452 0.0309 -0.1166 0.0055 0.1948 -0.1612
|
||
13 F :dzz 0.6641 -0.1590 -0.1387 -0.0000 0.0000 0.1507
|
||
14 F :fxxz -0.0005 0.2773 0.1477 -0.3510 -0.0196 -0.4331
|
||
15 F :fyyz -0.0005 0.2773 0.1477 0.3510 0.0196 -0.4331
|
||
16 F :fzzz 0.0056 0.2791 -0.2950 -0.0000 0.0000 -0.4120
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6815 -0.2513 0.1996 -2.4269 -0.2136 -0.0000 0.0543
|
||
2 F :px 0.0024 -0.8662 -0.2661 4.0132 0.2270 0.0000 -0.1523
|
||
3 F :px -0.0154 0.8939 0.0414 0.2288 0.0311 -0.0000 -0.0204
|
||
4 F :dxz -0.0025 -0.0022 -0.0069 0.0073 -0.0555 0.0000 0.8085
|
||
5 F :dxz -0.0138 0.0165 0.6406 0.0740 -0.0432 -0.0000 -0.3609
|
||
6 F :fxxx -0.0009 0.0620 0.0217 -0.2946 0.1080 -0.1443 0.0276
|
||
7 F :fxyy -0.0009 0.0620 0.0217 -0.2946 0.1080 0.4328 0.0276
|
||
8 F :fxzz 0.0028 0.0586 0.0073 -0.2726 -0.4345 -0.0000 -0.0306
|
||
|
||
Orbital 8
|
||
1 F :px 0.0560
|
||
2 F :px 3.2126
|
||
3 F :px -0.4239
|
||
5 F :dxz 0.0206
|
||
6 F :fxxx -0.5313
|
||
7 F :fxyy -0.5313
|
||
8 F :fxzz -0.5815
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6815 -0.2513 0.1996 -2.4269 -0.2136 -0.0000 0.0543
|
||
2 F :py 0.0024 -0.8662 -0.2661 4.0132 0.2270 0.0000 -0.1523
|
||
3 F :py -0.0154 0.8939 0.0414 0.2288 0.0311 -0.0000 -0.0204
|
||
4 F :dyz -0.0025 -0.0022 -0.0069 0.0073 -0.0555 0.0000 0.8085
|
||
5 F :dyz -0.0138 0.0165 0.6406 0.0740 -0.0432 -0.0000 -0.3609
|
||
6 F :fxxy -0.0009 0.0620 0.0217 -0.2946 0.1080 0.4328 0.0276
|
||
7 F :fyyy -0.0009 0.0620 0.0217 -0.2946 0.1080 -0.1443 0.0276
|
||
8 F :fyzz 0.0028 0.0586 0.0073 -0.2726 -0.4345 -0.0000 -0.0306
|
||
|
||
Orbital 8
|
||
1 F :py 0.0560
|
||
2 F :py 3.2126
|
||
3 F :py -0.4239
|
||
5 F :dyz 0.0206
|
||
6 F :fxxy -0.5313
|
||
7 F :fyyy -0.5313
|
||
8 F :fyzz -0.5815
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0104 0.0353 0.8147
|
||
2 F :dxy 0.6966 0.0110 -0.3896
|
||
3 F :fxyz -0.0121 0.7019 -0.0392
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7037 -0.0007 0.0024 0.0520 -0.0937 0.0000 -0.1673
|
||
2 F :s -0.0121 0.7207 -0.2112 -0.0068 -0.5410 0.0000 -0.6036
|
||
3 F :s 0.0040 0.0043 -0.0094 -0.2765 -0.6592 -0.0000 -0.2057
|
||
4 F :s 0.0002 0.0151 -0.2223 0.6654 4.8175 -0.0000 2.8408
|
||
5 F :pz -0.0018 0.0911 0.7314 -0.2867 0.0480 0.0000 -0.9949
|
||
6 F :pz 0.0011 -0.0076 -0.0550 -0.6140 0.5057 0.0000 1.4680
|
||
7 F :pz 0.0010 -0.0161 0.3115 1.0978 -2.0428 0.0000 -1.2438
|
||
8 F :dxx 0.0009 0.0013 -0.0029 -0.0336 -0.0452 -0.0010 -0.0016
|
||
9 F :dyy 0.0009 0.0013 -0.0029 -0.0336 -0.0452 0.0010 -0.0016
|
||
10 F :dzz 0.0009 -0.0006 0.0013 -0.0254 -0.0583 0.0000 0.0012
|
||
11 F :dxx 0.0018 0.0026 -0.0057 -0.1714 -0.5110 0.3621 -0.4466
|
||
12 F :dyy 0.0018 0.0026 -0.0057 -0.1714 -0.5110 -0.3621 -0.4466
|
||
13 F :dzz 0.0015 -0.0014 0.0025 -0.2311 -0.5022 -0.0000 0.3602
|
||
14 F :fxxz 0.0000 0.0001 0.0047 0.0401 -0.0335 0.0029 -0.1089
|
||
15 F :fyyz 0.0000 0.0001 0.0047 0.0401 -0.0335 -0.0029 -0.1089
|
||
16 F :fzzz 0.0000 0.0007 0.0053 0.0422 -0.0314 -0.0000 -0.0987
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s -0.5930 -0.1499 0.0000 0.0069 -0.0000
|
||
2 F :s -2.7410 -0.7629 0.0000 -0.0938 -0.0000
|
||
3 F :s 1.1047 0.2103 -0.0000 0.0642 -0.0000
|
||
4 F :s -2.2608 -0.2416 -0.0000 -0.5567 0.0000
|
||
5 F :pz -0.5954 2.4015 -0.0000 0.4688 0.0000
|
||
6 F :pz 0.8535 -4.1214 0.0000 0.3757 -0.0000
|
||
7 F :pz 0.7059 -0.4100 0.0000 -0.0137 -0.0000
|
||
8 F :dxx 0.1457 0.0119 0.0319 -0.1134 0.4106
|
||
9 F :dyy 0.1457 0.0119 -0.0319 -0.1134 -0.4106
|
||
10 F :dzz 0.1307 0.0336 0.0000 0.2560 -0.0000
|
||
11 F :dxx 0.9549 0.1181 -0.0050 0.1569 -0.2156
|
||
12 F :dyy 0.9549 0.1181 0.0050 0.1569 0.2156
|
||
13 F :dzz 0.8160 0.6364 -0.0000 0.0296 -0.0000
|
||
14 F :fxxz -0.0625 0.2023 -0.3543 0.0651 0.0324
|
||
15 F :fyyz -0.0625 0.2023 0.3543 0.0651 -0.0324
|
||
16 F :fzzz -0.0651 0.3089 -0.0000 -0.2785 0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7453 -0.1821 -0.1408 -2.5152 -0.0000 -0.1777 -0.1110
|
||
2 F :px -0.0066 -0.9195 0.3480 4.1808 0.0000 -0.2844 3.2937
|
||
3 F :px 0.0109 1.2596 -0.3113 0.0512 -0.0000 0.1226 -0.5366
|
||
4 F :dxz -0.0001 0.0066 0.0085 0.0010 0.0000 -0.2522 -0.3480
|
||
5 F :dxz 0.0017 0.0104 0.8254 -0.0444 -0.0000 0.0396 0.1990
|
||
6 F :fxxx 0.0004 0.0634 -0.0282 -0.2907 -0.1444 -0.0306 -0.5275
|
||
7 F :fxyy 0.0004 0.0634 -0.0282 -0.2907 0.4332 -0.0306 -0.5275
|
||
8 F :fxzz 0.0013 0.0646 -0.0062 -0.3152 -0.0000 0.4961 -0.5002
|
||
|
||
Orbital 8
|
||
1 F :px 0.1434
|
||
2 F :px -1.5533
|
||
3 F :px 0.0614
|
||
4 F :dxz -0.7324
|
||
5 F :dxz 0.5514
|
||
6 F :fxxx 0.2841
|
||
7 F :fxyy 0.2841
|
||
8 F :fxzz 0.0379
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7453 -0.1821 -0.1408 -2.5152 -0.0000 -0.1777 -0.1110
|
||
2 F :py -0.0066 -0.9195 0.3480 4.1808 0.0000 -0.2844 3.2937
|
||
3 F :py 0.0109 1.2596 -0.3113 0.0512 -0.0000 0.1226 -0.5366
|
||
4 F :dyz -0.0001 0.0066 0.0085 0.0010 0.0000 -0.2522 -0.3480
|
||
5 F :dyz 0.0017 0.0104 0.8254 -0.0444 -0.0000 0.0396 0.1990
|
||
6 F :fxxy 0.0004 0.0634 -0.0282 -0.2907 0.4332 -0.0306 -0.5275
|
||
7 F :fyyy 0.0004 0.0634 -0.0282 -0.2907 -0.1444 -0.0306 -0.5275
|
||
8 F :fyzz 0.0013 0.0646 -0.0062 -0.3152 -0.0000 0.4961 -0.5002
|
||
|
||
Orbital 8
|
||
1 F :py 0.1434
|
||
2 F :py -1.5533
|
||
3 F :py 0.0614
|
||
4 F :dyz -0.7324
|
||
5 F :dyz 0.5514
|
||
6 F :fxxy 0.2841
|
||
7 F :fyyy 0.2841
|
||
8 F :fyzz 0.0379
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0019 -0.0638 -0.8213
|
||
2 F :dxy 0.7241 0.0100 0.4312
|
||
3 F :fxyz 0.0058 0.7087 -0.0647
|
||
|
||
Total CPU time used in SIRIUS : 0.17 seconds
|
||
Total wall time used in SIRIUS : 0.03 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:59:01 2019
|
||
Host name : nazare020.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 -26.4305
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4302
|
||
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 : -199.2781556114954640
|
||
Iter. 1: Coupled cluster CC2 energy : -199.2781350673384395
|
||
Iter. 2: Coupled cluster CC2 energy : -199.2850505935256535
|
||
Iter. 3: Coupled cluster CC2 energy : -199.2862899456552839
|
||
Iter. 4: Coupled cluster CC2 energy : -199.2862340078958141
|
||
Iter. 5: Coupled cluster CC2 energy : -199.2862259935509428
|
||
Iter. 6: Coupled cluster CC2 energy : -199.2862342036530379
|
||
Iter. 7: Coupled cluster CC2 energy : -199.2862339678943044
|
||
Iter. 8: Coupled cluster CC2 energy : -199.2862339005410490
|
||
Iter. 9: Coupled cluster CC2 energy : -199.2862339002809335
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.286233900281
|
||
Final 2-norm of the CC vector function: 8.26632790D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7504609093
|
||
|
||
Total MP2 energy: -199.2781556115
|
||
|
||
Total CC2 energy: -199.2862339003
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9782247284 26.6188489294
|
||
2 1.0840338640 29.4980619686
|
||
3 1.1092037841 30.1829703351
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.308009171835948
|
||
@@ 1 2 -198.202200036328207
|
||
@@ 1 3 -198.177030116223364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0450 %
|
||
|
||
Double Excitation Contribution : 8.9550 %
|
||
|
||
||T1||/||T2|| : 3.1886
|
||
|
||
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 | | 0.197723 |
|
||
| 5 5 | 1 1 | 41 | | 0.917506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.147743 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.162352 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.064079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.190835
|
||
|
||
Printed all double excitations greater than 0.059850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9068 %
|
||
|
||
Double Excitation Contribution : 4.0932 %
|
||
|
||
||T1||/||T2|| : 4.8405
|
||
|
||
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 | | 0.914425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.066093 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.065357 |
|
||
| 1 5 5 1 | 1 1 1 2 | 43 15 | 6937 | 0.057201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9209
|
||
|
||
Printed all single excitations greater than 0.195864
|
||
|
||
Printed all double excitations greater than 0.040463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4940 %
|
||
|
||
Double Excitation Contribution : 8.5060 %
|
||
|
||
||T1||/||T2|| : 3.2797
|
||
|
||
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 | | 0.305293 |
|
||
| 2 2 | 1 1 | 27 | | 0.473877 |
|
||
| 3 3 | 1 1 | 34 | | 0.473877 |
|
||
| 6 6 | 1 1 | 55 | | -0.426453 |
|
||
| 7 7 | 1 1 | 62 | | -0.426453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.094302 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | -0.094302 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | 0.129275 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | 0.129275 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | -0.070138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.191305
|
||
|
||
Printed all double excitations greater than 0.058330
|
||
|
||
--------------------------
|
||
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. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8912167451 24.2512412656
|
||
2 1.0047579303 27.3408540782
|
||
3 1.0583894031 28.8002406902
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.395017155168830
|
||
@@ 1 2 -198.281475970023791
|
||
@@ 1 3 -198.227844497229228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6898 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2541 % / 1.0561 %
|
||
|
||
||T1||/||T2|| : 8.6790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.960452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.048475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.198686
|
||
|
||
|
||
Printed all double excitations greater than 0.022893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3713 % / 0.4516 %
|
||
|
||
||T1||/||T2|| : 10.9779
|
||
|
||
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 | | -0.382750 |
|
||
| 2 2 | 1 1 | 27 | | -0.504189 |
|
||
| 3 3 | 1 1 | 34 | | -0.504183 |
|
||
| 6 6 | 1 1 | 55 | | -0.386319 |
|
||
| 7 7 | 1 1 | 62 | | -0.386324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.023353 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.023352 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.025875 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.025875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.199175
|
||
|
||
|
||
Printed all double excitations greater than 0.018143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8557 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3863 % / 0.7581 %
|
||
|
||
||T1||/||T2|| : 9.2945
|
||
|
||
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 | | -0.605843 |
|
||
| 3 3 | 1 1 | 34 | | 0.605909 |
|
||
| 6 6 | 1 1 | 55 | | -0.354659 |
|
||
| 7 7 | 1 1 | 62 | | 0.354660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.034207 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.034213 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.038439 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.038448 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.025822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.198852
|
||
|
||
|
||
Printed all double excitations greater than 0.021395
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1696043886 4.6151701822
|
||
2 0.9332908988 25.3961372273
|
||
3 0.9792771428 26.6474865811
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.116629511668492
|
||
@@ 2 2 -198.352943001467963
|
||
@@ 2 3 -198.306956757467674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4867 %
|
||
|
||
Double Excitation Contribution : 4.5133 %
|
||
|
||
||T1||/||T2|| : 4.5997
|
||
|
||
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 | | 0.969429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.145601 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.043061 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 20 | 6699 | -0.044604 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.047080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195435
|
||
|
||
Printed all double excitations greater than 0.042489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7873 %
|
||
|
||
Double Excitation Contribution : 6.2127 %
|
||
|
||
||T1||/||T2|| : 3.8854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | 0.960475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.052967 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.134173 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.055539 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.074678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.193688
|
||
|
||
Printed all double excitations greater than 0.049851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0700 %
|
||
|
||
Double Excitation Contribution : 6.9300 %
|
||
|
||
||T1||/||T2|| : 3.6647
|
||
|
||
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 | | 0.962367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | -0.065757 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.062917 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.176263 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.053617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.192946
|
||
|
||
Printed all double excitations greater than 0.052650
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1230899617 3.3494482405
|
||
2 0.9085154285 24.7219623858
|
||
3 0.9576078661 26.0578355667
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.163143938568766
|
||
@@ 2 2 -198.377718471773022
|
||
@@ 2 3 -198.328626034190506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2887 % / 0.9551 %
|
||
|
||
||T1||/||T2|| : 8.9105
|
||
|
||
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 | | 0.984000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.061240 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.028335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198752
|
||
|
||
|
||
Printed all double excitations greater than 0.022305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4428 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5312 % / 1.0259 %
|
||
|
||
||T1||/||T2|| : 7.9510
|
||
|
||
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 | | 0.405519 |
|
||
| 5 6 | 2 1 | 39 | | 0.895063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.049743 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.049980 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.025865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198437
|
||
|
||
|
||
Printed all double excitations greater than 0.024957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4296 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4274 % / 2.1430 %
|
||
|
||
||T1||/||T2|| : 5.1969
|
||
|
||
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 | | 0.897114 |
|
||
| 5 6 | 2 1 | 39 | | -0.369915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.085028 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | -0.053446 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | 0.055731 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.096123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.196397
|
||
|
||
|
||
Printed all double excitations greater than 0.037791
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1696043886 4.6151701822
|
||
2 0.9332908988 25.3961372273
|
||
3 0.9792771428 26.6474865811
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.116629511668492
|
||
@@ 3 2 -198.352943001467963
|
||
@@ 3 3 -198.306956757467646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4867 %
|
||
|
||
Double Excitation Contribution : 4.5133 %
|
||
|
||
||T1||/||T2|| : 4.5997
|
||
|
||
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 | | 0.969429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.043061 |
|
||
| 4 5 6 1 | 3 9 1 2 | 41 23 | 6899 | -0.044604 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.145601 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.047080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195435
|
||
|
||
Printed all double excitations greater than 0.042489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7873 %
|
||
|
||
Double Excitation Contribution : 6.2127 %
|
||
|
||
||T1||/||T2|| : 3.8854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | 0.960475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.052967 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.134173 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.074678 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.055539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.193688
|
||
|
||
Printed all double excitations greater than 0.049851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0700 %
|
||
|
||
Double Excitation Contribution : 6.9300 %
|
||
|
||
||T1||/||T2|| : 3.6647
|
||
|
||
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 | | 0.962367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | -0.065757 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.053617 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.062917 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.176263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.192946
|
||
|
||
Printed all double excitations greater than 0.052650
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1230899617 3.3494482405
|
||
2 0.9085154285 24.7219623858
|
||
3 0.9576078661 26.0578355667
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.163143938568766
|
||
@@ 3 2 -198.377718471773022
|
||
@@ 3 3 -198.328626034190506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2887 % / 0.9551 %
|
||
|
||
||T1||/||T2|| : 8.9105
|
||
|
||
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 | | 0.984000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.061240 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.028335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198752
|
||
|
||
|
||
Printed all double excitations greater than 0.022305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4428 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5312 % / 1.0259 %
|
||
|
||
||T1||/||T2|| : 7.9510
|
||
|
||
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 | | 0.405519 |
|
||
| 5 7 | 2 1 | 42 | | 0.895063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.049743 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.049980 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.025865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198437
|
||
|
||
|
||
Printed all double excitations greater than 0.024957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4296 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4274 % / 2.1430 %
|
||
|
||
||T1||/||T2|| : 5.1969
|
||
|
||
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 | | 0.897114 |
|
||
| 5 7 | 2 1 | 42 | | -0.369915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.085028 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | -0.053446 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | 0.055731 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.096123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.196397
|
||
|
||
|
||
Printed all double excitations greater than 0.037791
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0919135268 29.7124785013
|
||
2 1.0947883446 29.7907062737
|
||
3 1.1204436037 30.4888213863
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.194320373500972
|
||
@@ 4 2 -198.191445555674534
|
||
@@ 4 3 -198.165790296565518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4339 %
|
||
|
||
Double Excitation Contribution : 4.5661 %
|
||
|
||
||T1||/||T2|| : 4.5717
|
||
|
||
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 | | -0.662942 |
|
||
| 3 2 | 1 1 | 7 | | 0.662942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.103479 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.103479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
Printed all single excitations greater than 0.195381
|
||
|
||
Printed all double excitations greater than 0.042737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3016 %
|
||
|
||
Double Excitation Contribution : 5.6984 %
|
||
|
||
||T1||/||T2|| : 4.0680
|
||
|
||
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 | | -0.679694 |
|
||
| 3 2 | 1 1 | 7 | | -0.679694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.115275 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.115275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.194218
|
||
|
||
Printed all double excitations greater than 0.047743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4888 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5902 %
|
||
|
||
Double Excitation Contribution : 6.4098 %
|
||
|
||
||T1||/||T2|| : 3.8211
|
||
|
||
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 | | 0.681736 |
|
||
| 7 6 | 1 1 | 24 | | 0.681736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.105589 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.105589 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.068887 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.068887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.193484
|
||
|
||
Printed all double excitations greater than 0.050635
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0583847685 28.8001145785
|
||
2 1.0920624066 29.7165297267
|
||
3 1.1139173380 30.3112326630
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.227849131749821
|
||
@@ 4 2 -198.194171493702441
|
||
@@ 4 3 -198.172316562261130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8556 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3863 % / 0.7581 %
|
||
|
||
||T1||/||T2|| : 9.2941
|
||
|
||
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 | | -0.605867 |
|
||
| 3 2 | 1 1 | 7 | | -0.605867 |
|
||
| 6 7 | 1 1 | 31 | | -0.354676 |
|
||
| 7 6 | 1 1 | 24 | | -0.354676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.034210 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.034210 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.038442 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.038442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.198852
|
||
|
||
|
||
Printed all double excitations greater than 0.021395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6775 % / 1.2220 %
|
||
|
||
||T1||/||T2|| : 7.1865
|
||
|
||
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 | | 0.674700 |
|
||
| 3 2 | 1 1 | 7 | | -0.674700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.047894 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.047894 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.053085 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.053085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.198091
|
||
|
||
|
||
Printed all double excitations greater than 0.027564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2345 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5554 % / 2.2100 %
|
||
|
||
||T1||/||T2|| : 5.0554
|
||
|
||
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 | | -0.329204 |
|
||
| 3 2 | 1 1 | 7 | | -0.329204 |
|
||
| 6 7 | 1 1 | 31 | | 0.609856 |
|
||
| 7 6 | 1 1 | 24 | | 0.609856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.053169 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.053169 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.053060 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.056981 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.053060 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.056981 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.056922 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.056922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.196198
|
||
|
||
|
||
Printed all double excitations greater than 0.038810
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5614058834 15.2766311910
|
||
2 0.9758828110 26.5551221133
|
||
3 1.0402856529 28.3076125888
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.724828016876586
|
||
@@ 5 2 -198.310351089306209
|
||
@@ 5 3 -198.245948247393898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8674 %
|
||
|
||
Double Excitation Contribution : 3.1326 %
|
||
|
||
||T1||/||T2|| : 5.5608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.930326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.086668 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | 41 | 0.042076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9353
|
||
|
||
Printed all single excitations greater than 0.196843
|
||
|
||
Printed all double excitations greater than 0.035398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8694 %
|
||
|
||
Double Excitation Contribution : 5.1306 %
|
||
|
||
||T1||/||T2|| : 4.3001
|
||
|
||
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 | | -0.687486 |
|
||
| 3 7 | 1 1 | 63 | | 0.687486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.099973 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.099973 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.067280 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.067280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.194802
|
||
|
||
Printed all double excitations greater than 0.045302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0770 %
|
||
|
||
Double Excitation Contribution : 6.9230 %
|
||
|
||
||T1||/||T2|| : 3.6667
|
||
|
||
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 | | 0.578193 |
|
||
| 3 7 | 1 1 | 63 | | 0.578193 |
|
||
| 5 1 | 1 1 | 1 | | -0.234762 |
|
||
| 5 1 | 2 2 | 16 | | -0.382019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.110575 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.110575 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.067179 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.061700 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.061700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.192953
|
||
|
||
Printed all double excitations greater than 0.052623
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2567203755 6.9857167721
|
||
2 0.9153165721 24.9070309185
|
||
3 0.9521548073 25.9094502881
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.029513524786069
|
||
@@ 5 2 -198.370917328132236
|
||
@@ 5 3 -198.334079093007887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5253 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1231 % / 0.3517 %
|
||
|
||
||T1||/||T2|| : 14.4791
|
||
|
||
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 | | 0.984528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.016106 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199525
|
||
|
||
|
||
Printed all double excitations greater than 0.013780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5679 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6161 % / 0.8160 %
|
||
|
||
||T1||/||T2|| : 8.2963
|
||
|
||
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 | | 0.674960 |
|
||
| 3 7 | 1 1 | 63 | | 0.674960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.044929 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.044929 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.038817 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.038817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.198563
|
||
|
||
|
||
Printed all double excitations greater than 0.023934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1972 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6909 % / 1.1120 %
|
||
|
||
||T1||/||T2|| : 7.3803
|
||
|
||
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 | | 0.695198 |
|
||
| 3 7 | 1 1 | 63 | | -0.695198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.047938 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.047938 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.026988 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.026988 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.044336 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.044336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198189
|
||
|
||
|
||
Printed all double excitations greater than 0.026854
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no.848
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2929723230 7.9721824448
|
||
2 0.8533620192 23.2211617750
|
||
3 1.0509216065 28.5970316084
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.993261577254373
|
||
@@ 6 2 -198.432871881067854
|
||
@@ 6 3 -198.235312293802338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0451 %
|
||
|
||
Double Excitation Contribution : 5.9549 %
|
||
|
||
||T1||/||T2|| : 3.9740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.962609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.049239 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.178955 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.050958 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.059697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.193954
|
||
|
||
Printed all double excitations greater than 0.048805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4654 %
|
||
|
||
Double Excitation Contribution : 5.5346 %
|
||
|
||
||T1||/||T2|| : 4.1313
|
||
|
||
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 | | 0.966711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.140823 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.059559 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.062647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.194387
|
||
|
||
Printed all double excitations greater than 0.047052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5358 %
|
||
|
||
Double Excitation Contribution : 6.4642 %
|
||
|
||
||T1||/||T2|| : 3.8039
|
||
|
||
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 | | 0.246546 |
|
||
| 5 2 | 2 1 | 16 | | 0.930751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | -0.074128 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.060726 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.143406 |
|
||
| 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | -0.055140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.193428
|
||
|
||
Printed all double excitations greater than 0.050850
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2574955536 7.0068104411
|
||
2 0.8327445466 22.6601318061
|
||
3 1.0361315845 28.1945746381
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.028738346689011
|
||
@@ 6 2 -198.453489353686166
|
||
@@ 6 3 -198.250102315775194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2840 % / 1.1697 %
|
||
|
||
||T1||/||T2|| : 8.2335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.983457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.072868 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.025138 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.029654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198541
|
||
|
||
|
||
Printed all double excitations greater than 0.024114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7610 % / 1.2209 %
|
||
|
||
||T1||/||T2|| : 7.0325
|
||
|
||
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 | | 0.978839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.067606 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.063196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198008
|
||
|
||
|
||
Printed all double excitations greater than 0.028156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5263 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8990 % / 1.5747 %
|
||
|
||
||T1||/||T2|| : 6.2789
|
||
|
||
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 | | 0.356736 |
|
||
| 5 2 | 2 1 | 16 | | 0.912822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | -0.041130 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.034560 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.069337 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.067821 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | 0.032154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.197511
|
||
|
||
|
||
Printed all double excitations greater than 0.031456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no.851
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2929723230 7.9721824448
|
||
2 0.8533620192 23.2211617750
|
||
3 1.0509216065 28.5970316084
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.993261577254373
|
||
@@ 7 2 -198.432871881067854
|
||
@@ 7 3 -198.235312293802338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0451 %
|
||
|
||
Double Excitation Contribution : 5.9549 %
|
||
|
||
||T1||/||T2|| : 3.9740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.962609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.049239 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.178955 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.059697 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.050958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.193954
|
||
|
||
Printed all double excitations greater than 0.048805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4654 %
|
||
|
||
Double Excitation Contribution : 5.5346 %
|
||
|
||
||T1||/||T2|| : 4.1313
|
||
|
||
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 | | 0.966711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.140823 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.059559 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.062647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.194387
|
||
|
||
Printed all double excitations greater than 0.047052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5358 %
|
||
|
||
Double Excitation Contribution : 6.4642 %
|
||
|
||
||T1||/||T2|| : 3.8039
|
||
|
||
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 | | 0.246546 |
|
||
| 5 3 | 2 1 | 19 | | 0.930751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | -0.074128 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.060726 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.143406 |
|
||
| 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | -0.055140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.193428
|
||
|
||
Printed all double excitations greater than 0.050850
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2574955536 7.0068104411
|
||
2 0.8327445466 22.6601318061
|
||
3 1.0361315845 28.1945746381
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.028738346689011
|
||
@@ 7 2 -198.453489353686166
|
||
@@ 7 3 -198.250102315775194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2840 % / 1.1697 %
|
||
|
||
||T1||/||T2|| : 8.2335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.983457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.072868 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.029654 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.025138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198541
|
||
|
||
|
||
Printed all double excitations greater than 0.024114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7610 % / 1.2209 %
|
||
|
||
||T1||/||T2|| : 7.0325
|
||
|
||
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 | | 0.978839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.067606 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.063196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198008
|
||
|
||
|
||
Printed all double excitations greater than 0.028156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5263 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8990 % / 1.5747 %
|
||
|
||
||T1||/||T2|| : 6.2789
|
||
|
||
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 | | 0.356736 |
|
||
| 5 3 | 2 1 | 19 | | 0.912822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | -0.041130 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.034560 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.069337 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.067821 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | 0.032154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.197511
|
||
|
||
|
||
Printed all double excitations greater than 0.031456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9747556937 26.5244516914
|
||
2 0.9758836019 26.5551436357
|
||
3 1.2370965212 33.6631087441
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.311478206606012
|
||
@@ 8 2 -198.310350298371986
|
||
@@ 8 3 -198.049137379046897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0721 %
|
||
|
||
Double Excitation Contribution : 4.9279 %
|
||
|
||
||T1||/||T2|| : 4.3923
|
||
|
||
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 | | -0.687748 |
|
||
| 3 6 | 1 1 | 24 | | 0.687869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.099403 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.099384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.195010
|
||
|
||
Printed all double excitations greater than 0.044398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8693 %
|
||
|
||
Double Excitation Contribution : 5.1307 %
|
||
|
||
||T1||/||T2|| : 4.3000
|
||
|
||
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 | | 0.687486 |
|
||
| 3 6 | 1 1 | 24 | | 0.687485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.099971 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.099970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.194802
|
||
|
||
Printed all double excitations greater than 0.045302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1018 %
|
||
|
||
Double Excitation Contribution : 6.8982 %
|
||
|
||
||T1||/||T2|| : 3.6738
|
||
|
||
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 | | -0.682528 |
|
||
| 7 2 | 1 1 | 7 | | -0.680903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.057014 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.057150 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.123756 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.124059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.192979
|
||
|
||
Printed all double excitations greater than 0.052529
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9521550675 25.9094573699
|
||
2 0.9752519151 26.5379545642
|
||
3 1.2219312359 33.2504403375
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.334078832754329
|
||
@@ 8 2 -198.310981985145816
|
||
@@ 8 3 -198.064302664409354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1972 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6908 % / 1.1120 %
|
||
|
||
||T1||/||T2|| : 7.3803
|
||
|
||
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 | | 0.695201 |
|
||
| 3 6 | 1 1 | 24 | | 0.695196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.047935 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.047936 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.044333 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.044334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198189
|
||
|
||
|
||
Printed all double excitations greater than 0.026854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9339 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7883 % / 1.2778 %
|
||
|
||
||T1||/||T2|| : 6.8847
|
||
|
||
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 | | -0.698113 |
|
||
| 3 6 | 1 1 | 24 | | 0.698115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.050477 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.050478 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.046744 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.046745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.197923
|
||
|
||
|
||
Printed all double excitations greater than 0.028748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9246 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2285 % / 1.8469 %
|
||
|
||
||T1||/||T2|| : 5.6139
|
||
|
||
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 | | -0.694226 |
|
||
| 7 2 | 1 1 | 7 | | -0.694131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.058522 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.064242 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.058535 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.064257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.196901
|
||
|
||
|
||
Printed all double excitations greater than 0.035073
|
||
|
||
|
||
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 : -199.2862339002809335
|
||
Iter. 1: Coupled cluster CCSD energy : -199.2694358923603204
|
||
Iter. 2: Coupled cluster CCSD energy : -199.2784609981704875
|
||
Iter. 3: Coupled cluster CCSD energy : -199.2814274047707954
|
||
Iter. 4: Coupled cluster CCSD energy : -199.2816957783057887
|
||
Iter. 5: Coupled cluster CCSD energy : -199.2817512861083458
|
||
Iter. 6: Coupled cluster CCSD energy : -199.2817327468860640
|
||
Iter. 7: Coupled cluster CCSD energy : -199.2817276891189238
|
||
Iter. 8: Coupled cluster CCSD energy : -199.2817246648000378
|
||
Iter. 9: Coupled cluster CCSD energy : -199.2817240455132719
|
||
Iter. 10: Coupled cluster CCSD energy : -199.2817238329462555
|
||
Iter. 11: Coupled cluster CCSD energy : -199.2817237499871510
|
||
Iter. 12: Coupled cluster CCSD energy : -199.2817237485225803
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.281723748523
|
||
Final 2-norm of the CC vector function: 4.51802006D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7504609093
|
||
|
||
Total RSTAR energy: -199.2862339003
|
||
|
||
Total CCSD energy: -199.2817237485
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.4952031886 13.4751642270
|
||
2 0.8743479379 23.7922176711
|
||
3 1.0427924487 28.3758259736
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.786520559921399
|
||
@@ 1 2 -198.407375810634790
|
||
@@ 1 3 -198.238931299792370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4519 %
|
||
|
||
Double Excitation Contribution : 99.5481 %
|
||
|
||
||T1||/||T2|| : 0.0674
|
||
|
||
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 | | -0.015208 |
|
||
| 3 3 | 1 1 | 34 | | -0.015208 |
|
||
| 5 5 | 1 1 | 41 | | -0.051483 |
|
||
| 6 6 | 1 1 | 55 | | 0.024259 |
|
||
| 7 7 | 1 1 | 62 | | 0.024259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.590860 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.590860 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.348115 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.348115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.013445
|
||
|
||
Printed all double excitations greater than 0.199548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.3959 %
|
||
|
||
Double Excitation Contribution : 42.6041 %
|
||
|
||
||T1||/||T2|| : 1.1607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.740204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.547154 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.156296 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.156296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.151520
|
||
|
||
Printed all double excitations greater than 0.130544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.4239 %
|
||
|
||
Double Excitation Contribution : 29.5761 %
|
||
|
||
||T1||/||T2|| : 1.5431
|
||
|
||
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 | | 0.662604 |
|
||
| 1 1 | 2 2 | 15 | | -0.167969 |
|
||
| 5 5 | 1 1 | 41 | | 0.429126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.169781 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.402077 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.125811 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.125811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9346
|
||
|
||
Printed all single excitations greater than 0.167838
|
||
|
||
Printed all double excitations greater than 0.108768
|
||
|
||
--------------------------
|
||
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 0.8792376133 23.9252725071
|
||
2 0.9980372762 27.1579757788
|
||
3 1.0546504730 28.6984992271
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.402486135232124
|
||
@@ 1 2 -198.283686472313462
|
||
@@ 1 3 -198.227073275555227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0990 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2082 % / 1.6928 %
|
||
|
||
||T1||/||T2|| : 7.1837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.958857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.067531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
|
||
Printed all single excitations greater than 0.198090
|
||
|
||
|
||
Printed all double excitations greater than 0.027575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3194 % / 0.7175 %
|
||
|
||
||T1||/||T2|| : 9.7695
|
||
|
||
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 | | -0.395797 |
|
||
| 2 2 | 1 1 | 27 | | -0.491203 |
|
||
| 3 3 | 1 1 | 34 | | -0.491202 |
|
||
| 6 6 | 1 1 | 55 | | -0.396553 |
|
||
| 7 7 | 1 1 | 62 | | -0.396553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.021166 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | -0.021166 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.028845 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.028845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198960
|
||
|
||
|
||
Printed all double excitations greater than 0.020365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2223 % / 0.9515 %
|
||
|
||
||T1||/||T2|| : 9.1755
|
||
|
||
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 | | -0.568472 |
|
||
| 3 3 | 1 1 | 34 | | 0.568487 |
|
||
| 6 6 | 1 1 | 55 | | -0.411632 |
|
||
| 7 7 | 1 1 | 62 | | 0.411642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.022896 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.022896 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.037331 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.037332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.198823
|
||
|
||
|
||
Printed all double excitations greater than 0.021669
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1648594347 4.4860534190
|
||
2 0.9170807004 24.9550352908
|
||
3 0.9464793005 25.7550118914
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.116864313796867
|
||
@@ 2 2 -198.364643048097918
|
||
@@ 2 3 -198.335244448067982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1793 %
|
||
|
||
Double Excitation Contribution : 6.8207 %
|
||
|
||
||T1||/||T2|| : 3.6961
|
||
|
||
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 | | 0.957205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.207674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.193059
|
||
|
||
Printed all double excitations greater than 0.052233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.5815 %
|
||
|
||
Double Excitation Contribution : 86.4185 %
|
||
|
||
||T1||/||T2|| : 0.3964
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 16 | | -0.116955 |
|
||
| 5 6 | 1 1 | 38 | | 0.155406 |
|
||
| 5 6 | 2 1 | 39 | | -0.298170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.190278 |
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.880978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.073706
|
||
|
||
Printed all double excitations greater than 0.185923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3601 %
|
||
|
||
Double Excitation Contribution : 6.6399 %
|
||
|
||
||T1||/||T2|| : 3.7497
|
||
|
||
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 | | 0.303625 |
|
||
| 5 6 | 2 1 | 39 | | 0.906529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.058386 |
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.110860 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.108046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.193246
|
||
|
||
Printed all double excitations greater than 0.051536
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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
|
||
2 9.10565604D-01 2.52519277D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 9.10565604D-01-2.52519277D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.11969461
|
||
2 0.91056560
|
||
3 0.91056560
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00252519
|
||
3 -0.00252519
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1196683518 3.2563414988
|
||
2 0.8625898584 23.4722640518
|
||
3 0.9099250788 24.7603209216
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.162055396716738
|
||
@@ 2 2 -198.419133890150732
|
||
@@ 2 3 -198.371798669718288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1874 % / 1.3474 %
|
||
|
||
||T1||/||T2|| : 8.0099
|
||
|
||
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 | | 0.981834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.082255 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.031579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198459
|
||
|
||
|
||
Printed all double excitations greater than 0.024777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.5309 %
|
||
|
||
Double Excitation Contribution (+/-): 2.8392 % / 80.6299 %
|
||
|
||
||T1||/||T2|| : 0.4450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 16 | | -0.205946 |
|
||
| 1 2 | 4 1 | 18 | | -0.096221 |
|
||
| 5 6 | 1 1 | 38 | | 0.229671 |
|
||
| 5 6 | 2 1 | 39 | | -0.217820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.857980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9423
|
||
|
||
|
||
Printed all single excitations greater than 0.081316
|
||
|
||
|
||
Printed all double excitations greater than 0.182723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2945 % / 1.3388 %
|
||
|
||
||T1||/||T2|| : 7.7604
|
||
|
||
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 | | 0.515567 |
|
||
| 5 6 | 2 1 | 39 | | 0.835473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.036476 |
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.031574 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.029781 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.028212 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.034212 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.028384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198360
|
||
|
||
|
||
Printed all double excitations greater than 0.025561
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1648594347 4.4860534190
|
||
2 0.9170807004 24.9550352908
|
||
3 0.9464793005 25.7550118914
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.116864313796867
|
||
@@ 3 2 -198.364643048097918
|
||
@@ 3 3 -198.335244448068011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1793 %
|
||
|
||
Double Excitation Contribution : 6.8207 %
|
||
|
||
||T1||/||T2|| : 3.6961
|
||
|
||
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 | | 0.957205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.207674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.193059
|
||
|
||
Printed all double excitations greater than 0.052233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.5815 %
|
||
|
||
Double Excitation Contribution : 86.4185 %
|
||
|
||
||T1||/||T2|| : 0.3964
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 19 | | -0.116955 |
|
||
| 5 7 | 1 1 | 41 | | 0.155406 |
|
||
| 5 7 | 2 1 | 42 | | -0.298170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.190278 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.880978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.073706
|
||
|
||
Printed all double excitations greater than 0.185923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3601 %
|
||
|
||
Double Excitation Contribution : 6.6399 %
|
||
|
||
||T1||/||T2|| : 3.7497
|
||
|
||
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 | | 0.303625 |
|
||
| 5 7 | 2 1 | 42 | | 0.906529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.058386 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.108046 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.110860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.193246
|
||
|
||
Printed all double excitations greater than 0.051536
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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
|
||
2 9.10565604D-01 2.52519277D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 9.10565604D-01-2.52519277D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.11969461
|
||
2 0.91056560
|
||
3 0.91056560
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00252519
|
||
3 -0.00252519
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1196683518 3.2563414988
|
||
2 0.8625898584 23.4722640518
|
||
3 0.9099250788 24.7603209216
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.162055396716738
|
||
@@ 3 2 -198.419133890150704
|
||
@@ 3 3 -198.371798669718288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1874 % / 1.3474 %
|
||
|
||
||T1||/||T2|| : 8.0099
|
||
|
||
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 | | 0.981834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.082255 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.031579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198459
|
||
|
||
|
||
Printed all double excitations greater than 0.024777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.5309 %
|
||
|
||
Double Excitation Contribution (+/-): 2.8392 % / 80.6299 %
|
||
|
||
||T1||/||T2|| : 0.4450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 19 | | -0.205946 |
|
||
| 1 3 | 4 1 | 21 | | -0.096221 |
|
||
| 5 7 | 1 1 | 41 | | 0.229671 |
|
||
| 5 7 | 2 1 | 42 | | -0.217820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.857980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9423
|
||
|
||
|
||
Printed all single excitations greater than 0.081316
|
||
|
||
|
||
Printed all double excitations greater than 0.182723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2945 % / 1.3388 %
|
||
|
||
||T1||/||T2|| : 7.7604
|
||
|
||
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 | | 0.515567 |
|
||
| 5 7 | 2 1 | 42 | | 0.835473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.036476 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.029781 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.028212 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.034212 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.031574 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.028384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198360
|
||
|
||
|
||
Printed all double excitations greater than 0.025561
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4887217406 13.2987950540
|
||
2 1.0090764035 27.4583657118
|
||
3 1.0920858086 29.7171665288
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.793002007968852
|
||
@@ 4 2 -198.272647345059596
|
||
@@ 4 3 -198.189637939894254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0888 %
|
||
|
||
Double Excitation Contribution : 99.9112 %
|
||
|
||
||T1||/||T2|| : 0.0298
|
||
|
||
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 | | 0.010215 |
|
||
| 3 2 | 1 1 | 7 | | 0.010215 |
|
||
| 6 7 | 1 1 | 31 | | -0.017199 |
|
||
| 7 6 | 1 1 | 24 | | -0.017199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.859336 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.482122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.005959
|
||
|
||
Printed all double excitations greater than 0.199911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.0906 %
|
||
|
||
Double Excitation Contribution : 95.9094 %
|
||
|
||
||T1||/||T2|| : 0.2065
|
||
|
||
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 | | 0.121161 |
|
||
| 3 2 | 1 1 | 7 | | 0.121161 |
|
||
| 6 7 | 1 1 | 31 | | 0.075059 |
|
||
| 7 6 | 1 1 | 24 | | 0.075059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.452216 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.827192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.040451
|
||
|
||
Printed all double excitations greater than 0.195867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9829 %
|
||
|
||
Double Excitation Contribution : 4.0171 %
|
||
|
||
||T1||/||T2|| : 4.8881
|
||
|
||
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 | | -0.579943 |
|
||
| 3 2 | 1 1 | 7 | | 0.579943 |
|
||
| 6 7 | 1 1 | 31 | | -0.377592 |
|
||
| 7 6 | 1 1 | 24 | | 0.377592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.079535 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.079535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.195942
|
||
|
||
Printed all double excitations greater than 0.040085
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4771355942 12.9835199752
|
||
2 0.9323054255 25.3693211335
|
||
3 1.0546482453 28.6984386105
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.804588154280481
|
||
@@ 4 2 -198.349418323053925
|
||
@@ 4 3 -198.227075503176508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3404 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0942 % / 99.5654 %
|
||
|
||
||T1||/||T2|| : 0.0584
|
||
|
||
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 | | -0.017292 |
|
||
| 3 2 | 1 1 | 7 | | 0.017292 |
|
||
| 6 7 | 1 1 | 31 | | 0.034953 |
|
||
| 7 6 | 1 1 | 24 | | -0.034953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.880834 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.436541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.011668
|
||
|
||
|
||
Printed all double excitations greater than 0.199659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.4222 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1053 % / 94.4725 %
|
||
|
||
||T1||/||T2|| : 0.2394
|
||
|
||
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 | | -0.141479 |
|
||
| 3 2 | 1 1 | 7 | | 0.141479 |
|
||
| 6 7 | 1 1 | 31 | | -0.081759 |
|
||
| 7 6 | 1 1 | 24 | | 0.081759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.405431 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.844957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.046571
|
||
|
||
|
||
Printed all double excitations greater than 0.194502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8259 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2229 % / 0.9512 %
|
||
|
||
||T1||/||T2|| : 9.1746
|
||
|
||
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 | | -0.568487 |
|
||
| 3 2 | 1 1 | 7 | | -0.568487 |
|
||
| 6 7 | 1 1 | 31 | | -0.411625 |
|
||
| 7 6 | 1 1 | 24 | | -0.411625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | 0.022938 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | -0.022938 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.037298 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.037298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.198822
|
||
|
||
|
||
Printed all double excitations greater than 0.021671
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5582079384 15.1896106819
|
||
2 0.9647125438 26.2511636816
|
||
3 0.9840935075 26.7785465315
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.723515810084507
|
||
@@ 5 2 -198.317011204719790
|
||
@@ 5 3 -198.297630241009983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0259 %
|
||
|
||
Double Excitation Contribution : 4.9741 %
|
||
|
||
||T1||/||T2|| : 4.3708
|
||
|
||
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 | | 0.919132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.120953 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.065433 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.065433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9317
|
||
|
||
Printed all single excitations greater than 0.194962
|
||
|
||
Printed all double excitations greater than 0.044605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.1209 %
|
||
|
||
Double Excitation Contribution : 72.8791 %
|
||
|
||
||T1||/||T2|| : 0.6100
|
||
|
||
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 | | -0.362054 |
|
||
| 3 7 | 1 1 | 63 | | 0.362054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.574535 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.574535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.104156
|
||
|
||
Printed all double excitations greater than 0.170738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.5890 %
|
||
|
||
Double Excitation Contribution : 80.4110 %
|
||
|
||
||T1||/||T2|| : 0.4936
|
||
|
||
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 | | -0.143239 |
|
||
| 3 7 | 1 1 | 63 | | -0.143239 |
|
||
| 5 1 | 1 1 | 1 | | 0.373147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.591207 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.591207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9377
|
||
|
||
Printed all single excitations greater than 0.088519
|
||
|
||
Printed all double excitations greater than 0.179344
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2425627166 6.6004672769
|
||
2 0.5257890111 14.3074467957
|
||
3 0.5278487493 14.3634951210
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.039161031904513
|
||
@@ 5 2 -198.755934737375526
|
||
@@ 5 3 -198.753874999256851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4611 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1122 % / 0.4267 %
|
||
|
||
||T1||/||T2|| : 13.5852
|
||
|
||
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 | | 0.983721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003879 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009548 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.011344 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.009036 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005926 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.003900 |
|
||
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003636 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008590 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003183 |
|
||
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003197 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.007398 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.013643 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.003549 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.003605 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.003605 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.012083 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.005352 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004848 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005849 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005849 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.008681 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005098 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003228 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003228 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010853 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.010243 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.005408 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008590 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.006789 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004233 |
|
||
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003110 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004360 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003166 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005021 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006224 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003051 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003562 |
|
||
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.002955 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004360 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003166 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003812 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005021 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006224 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003051 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003562 |
|
||
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.002955 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004017 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006874 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005589 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004017 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006874 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.003282 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005567 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003800 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.004983 |
|
||
| 2 2 6 2 | 3 2 1 1 | 58 28 | (-) 1921 | -0.003151 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (+) 1923 | 0.002980 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003650 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005567 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003800 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.004983 |
|
||
| 1 3 5 3 | 9 2 1 1 | 51 35 | (-) 2397 | -0.003151 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (+) 2399 | 0.002980 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003650 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004011 |
|
||
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.002948 |
|
||
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003008 |
|
||
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003569 |
|
||
| 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | 0.003101 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005116 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004426 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006111 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003846 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005234 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003659 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004575 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004296 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003156 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003226 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.006860 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.009009 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004426 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006111 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003846 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005234 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003659 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004575 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004296 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003156 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003226 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.006860 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.009009 |
|
||
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003268 |
|
||
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003268 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007695 |
|
||
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003127 |
|
||
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003127 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004546 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004168 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009064 |
|
||
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003174 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004589 |
|
||
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003060 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003595 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005455 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003280 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.004758 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005125 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003844 |
|
||
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003268 |
|
||
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003268 |
|
||
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003127 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007695 |
|
||
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003127 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004546 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004168 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009064 |
|
||
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003174 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004589 |
|
||
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003060 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003595 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005455 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003280 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.004758 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005125 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199460
|
||
|
||
|
||
Printed all double excitations greater than 0.002936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0896 % / 99.4274 %
|
||
|
||
||T1||/||T2|| : 0.0697
|
||
|
||
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 | | -0.041653 |
|
||
| 3 7 | 1 1 | 63 | | 0.041653 |
|
||
| 6 2 | 1 1 | 29 | | 0.022216 |
|
||
| 7 3 | 1 1 | 36 | | -0.022216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.696254 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.696254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.013900
|
||
|
||
|
||
Printed all double excitations greater than 0.199516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0871 % / 99.2307 %
|
||
|
||
||T1||/||T2|| : 0.0829
|
||
|
||
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 | | -0.043343 |
|
||
| 3 7 | 1 1 | 63 | | -0.043343 |
|
||
| 5 1 | 1 1 | 1 | | -0.024651 |
|
||
| 5 1 | 1 2 | 15 | | -0.033582 |
|
||
| 6 2 | 1 1 | 29 | | 0.021424 |
|
||
| 7 3 | 1 1 | 36 | | 0.021424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.695466 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.695466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.016519
|
||
|
||
|
||
Printed all double excitations greater than 0.199317
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2747985336 7.4776484785
|
||
2 0.8126965868 22.1145990695
|
||
3 0.8684541645 23.6318399378
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.006925214908819
|
||
@@ 6 2 -198.469027161725478
|
||
@@ 6 3 -198.413269584065205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7363 %
|
||
|
||
Double Excitation Contribution : 12.2637 %
|
||
|
||
||T1||/||T2|| : 2.6747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.929204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.304026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.187335
|
||
|
||
Printed all double excitations greater than 0.070039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.4391 %
|
||
|
||
Double Excitation Contribution : 88.5609 %
|
||
|
||
||T1||/||T2|| : 0.3594
|
||
|
||
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 | | -0.119396 |
|
||
| 5 2 | 1 1 | 15 | | 0.300694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.899173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.067643
|
||
|
||
Printed all double excitations greater than 0.188214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3829 %
|
||
|
||
Double Excitation Contribution : 5.6171 %
|
||
|
||
||T1||/||T2|| : 4.0991
|
||
|
||
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 | | 0.960624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.124720 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.055329 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.055937 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052927 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.050489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.194302
|
||
|
||
Printed all double excitations greater than 0.047401
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2493752467 6.7858456515
|
||
2 0.7392672476 20.1164851085
|
||
3 0.8442562903 22.9733822862
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.032348501782565
|
||
@@ 6 2 -198.542456500914057
|
||
@@ 6 3 -198.437467458252428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1571 % / 2.1649 %
|
||
|
||
||T1||/||T2|| : 6.4859
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.978429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.120861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.197664
|
||
|
||
|
||
Printed all double excitations greater than 0.030476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.2350 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0815 % / 74.6836 %
|
||
|
||
||T1||/||T2|| : 0.5502
|
||
|
||
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 | | -0.215091 |
|
||
| 1 6 | 4 1 | 42 | | -0.103226 |
|
||
| 5 2 | 1 1 | 15 | | 0.397831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.826763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
|
||
Printed all single excitations greater than 0.096405
|
||
|
||
|
||
Printed all double excitations greater than 0.175231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4428 % / 1.3116 %
|
||
|
||
||T1||/||T2|| : 7.4833
|
||
|
||
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 | | 0.968895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.061078 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.030846 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.045721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.198238
|
||
|
||
|
||
Printed all double excitations greater than 0.026491
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2747985336 7.4776484785
|
||
2 0.8126965868 22.1145990695
|
||
3 0.8684541645 23.6318399378
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.006925214908819
|
||
@@ 7 2 -198.469027161725478
|
||
@@ 7 3 -198.413269584065233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7363 %
|
||
|
||
Double Excitation Contribution : 12.2637 %
|
||
|
||
||T1||/||T2|| : 2.6747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.929204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.304026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.187335
|
||
|
||
Printed all double excitations greater than 0.070039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.4391 %
|
||
|
||
Double Excitation Contribution : 88.5609 %
|
||
|
||
||T1||/||T2|| : 0.3594
|
||
|
||
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 | | -0.119396 |
|
||
| 5 3 | 1 1 | 18 | | 0.300694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.899173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.067643
|
||
|
||
Printed all double excitations greater than 0.188214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3829 %
|
||
|
||
Double Excitation Contribution : 5.6171 %
|
||
|
||
||T1||/||T2|| : 4.0991
|
||
|
||
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 | | 0.960624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.124720 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.055329 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.055937 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052927 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.050489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.194302
|
||
|
||
Printed all double excitations greater than 0.047401
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2493752467 6.7858456515
|
||
2 0.7392672476 20.1164851085
|
||
3 0.8442562903 22.9733822862
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.032348501782565
|
||
@@ 7 2 -198.542456500914057
|
||
@@ 7 3 -198.437467458252428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1571 % / 2.1649 %
|
||
|
||
||T1||/||T2|| : 6.4859
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.978429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.120861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.197664
|
||
|
||
|
||
Printed all double excitations greater than 0.030476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.2350 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0815 % / 74.6836 %
|
||
|
||
||T1||/||T2|| : 0.5502
|
||
|
||
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 | | -0.215091 |
|
||
| 1 7 | 4 1 | 45 | | -0.103226 |
|
||
| 5 3 | 1 1 | 18 | | 0.397831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.826763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
|
||
Printed all single excitations greater than 0.096405
|
||
|
||
|
||
Printed all double excitations greater than 0.175231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4428 % / 1.3116 %
|
||
|
||
||T1||/||T2|| : 7.4833
|
||
|
||
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 | | 0.968895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.061078 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.030846 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.045721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.198238
|
||
|
||
|
||
Printed all double excitations greater than 0.026491
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5230850979 14.2338695731
|
||
2 0.9647127776 26.2511700441
|
||
3 0.9874872048 26.8708937331
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.758638650635930
|
||
@@ 8 2 -198.317010970903425
|
||
@@ 8 3 -198.294236543689721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1186 %
|
||
|
||
Double Excitation Contribution : 99.8814 %
|
||
|
||
||T1||/||T2|| : 0.0345
|
||
|
||
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 | | 0.020493 |
|
||
| 3 6 | 1 1 | 24 | | -0.020493 |
|
||
| 6 3 | 1 1 | 14 | | -0.011346 |
|
||
| 7 2 | 1 1 | 7 | | 0.011346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.697814 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.697814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.006887
|
||
|
||
Printed all double excitations greater than 0.199881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.1185 %
|
||
|
||
Double Excitation Contribution : 72.8815 %
|
||
|
||
||T1||/||T2|| : 0.6100
|
||
|
||
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 | | 0.362039 |
|
||
| 3 6 | 1 1 | 24 | | 0.362037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.574547 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.574547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.104151
|
||
|
||
Printed all double excitations greater than 0.170741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5538 %
|
||
|
||
Double Excitation Contribution : 4.4462 %
|
||
|
||
||T1||/||T2|| : 4.6359
|
||
|
||
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 | | -0.684617 |
|
||
| 3 6 | 1 1 | 24 | | 0.684622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.090307 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.090306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.195503
|
||
|
||
Printed all double excitations greater than 0.042172
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5257885503 14.3074342564
|
||
2 0.8831957775 24.0329796351
|
||
3 0.9617530933 26.1706329370
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.755935198186052
|
||
@@ 8 2 -198.398527970986805
|
||
@@ 8 3 -198.319970655218725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0895 % / 99.4275 %
|
||
|
||
||T1||/||T2|| : 0.0697
|
||
|
||
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 | | -0.041652 |
|
||
| 3 6 | 1 1 | 24 | | -0.041652 |
|
||
| 6 3 | 1 1 | 14 | | 0.022213 |
|
||
| 7 2 | 1 1 | 7 | | 0.022213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.696255 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.696255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.013899
|
||
|
||
|
||
Printed all double excitations greater than 0.199516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.5429 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1235 % / 91.3336 %
|
||
|
||
||T1||/||T2|| : 0.3056
|
||
|
||
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 | | 0.195240 |
|
||
| 3 6 | 1 1 | 24 | | -0.195240 |
|
||
| 6 3 | 1 1 | 14 | | 0.064674 |
|
||
| 7 2 | 1 1 | 7 | | -0.064674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.649872 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.649872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.058456
|
||
|
||
|
||
Printed all double excitations greater than 0.191266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5820 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3769 % / 1.0412 %
|
||
|
||
||T1||/||T2|| : 8.3378
|
||
|
||
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 | | 0.689113 |
|
||
| 3 6 | 1 1 | 24 | | 0.689113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.044654 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.044654 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.032537 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.032537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198577
|
||
|
||
|
||
Printed all double excitations greater than 0.023816
|
||
|
||
|
||
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 : -199.2817237485225803
|
||
Iter. 1: Coupled cluster CC3 energy : -199.3007813802019257
|
||
Iter. 2: Coupled cluster CC3 energy : -199.2994320405529152
|
||
Iter. 3: Coupled cluster CC3 energy : -199.3006777310687596
|
||
Iter. 4: Coupled cluster CC3 energy : -199.3007966374347291
|
||
Iter. 5: Coupled cluster CC3 energy : -199.3007649936779728
|
||
Iter. 6: Coupled cluster CC3 energy : -199.3007698582582350
|
||
Iter. 7: Coupled cluster CC3 energy : -199.3007693214524636
|
||
Iter. 8: Coupled cluster CC3 energy : -199.3007681965647180
|
||
Iter. 9: Coupled cluster CC3 energy : -199.3007685067229318
|
||
Iter. 10: Coupled cluster CC3 energy : -199.3007682701546059
|
||
Iter. 11: Coupled cluster CC3 energy : -199.3007683655270341
|
||
Iter. 12: Coupled cluster CC3 energy : -199.3007683721881165
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.300768372188
|
||
Final 2-norm of the CC vector function: 4.71403497D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7504609093
|
||
|
||
Total RSTAR energy: -199.2817237485
|
||
|
||
Total CC3 energy: -199.3007683722
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 1.042792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3408028339 9.2737168533
|
||
2 0.7508123120 20.4306422925
|
||
3 0.8742722582 23.7901583214
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.959965538280926
|
||
@@ 1 2 -198.549956060146883
|
||
@@ 1 3 -198.426496114010121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2752 %
|
||
|
||
Double Excitation Contribution : 99.7248 %
|
||
|
||
||T1||/||T2|| : 0.0525
|
||
|
||
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 | | -0.010960 |
|
||
| 3 3 | 1 1 | 34 | | -0.010960 |
|
||
| 5 5 | 1 1 | 41 | | -0.040765 |
|
||
| 6 6 | 1 1 | 55 | | 0.018058 |
|
||
| 7 7 | 1 1 | 62 | | 0.018058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.606289 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.606289 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.320573 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.320573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.010491
|
||
|
||
Printed all double excitations greater than 0.199725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.9869 %
|
||
|
||
Double Excitation Contribution : 76.0131 %
|
||
|
||
||T1||/||T2|| : 0.5617
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.473575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.581552 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.379990 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.379990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9226
|
||
|
||
Printed all single excitations greater than 0.097953
|
||
|
||
Printed all double excitations greater than 0.174371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.2050 %
|
||
|
||
Double Excitation Contribution : 90.7950 %
|
||
|
||
||T1||/||T2|| : 0.3184
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.067527 |
|
||
| 1 1 | 4 2 | 17 | | 0.064524 |
|
||
| 5 5 | 1 1 | 41 | | 0.275126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.238923 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.238927 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.594714 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.408815 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.408814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9416
|
||
|
||
Printed all single excitations greater than 0.060680
|
||
|
||
Printed all double excitations greater than 0.190573
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.874272
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333612 9.078046
|
||
2 0.345854 9.411165
|
||
3 0.757669 20.617210
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.757669
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337151 9.174337
|
||
2 0.349119 9.500002
|
||
3 0.761888 20.732021
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.761888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337025 9.170920
|
||
2 0.349005 9.496914
|
||
3 0.761740 20.727996
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.761740
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337029 9.171036
|
||
2 0.349009 9.497021
|
||
3 0.761744 20.728105
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.539024513150906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1011 %
|
||
|
||
Double Excitation Contribution : 99.8989 %
|
||
|
||
||T1||/||T2|| : 0.0318
|
||
|
||
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 | | -0.009791 |
|
||
| 3 3 | 1 1 | 34 | | 0.009791 |
|
||
| 6 6 | 1 1 | 55 | | 0.018230 |
|
||
| 7 7 | 1 1 | 62 | | -0.018230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.620434 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.620434 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.295519 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.295519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.006358
|
||
|
||
Printed all double excitations greater than 0.199899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2787 %
|
||
|
||
Double Excitation Contribution : 99.7213 %
|
||
|
||
||T1||/||T2|| : 0.0529
|
||
|
||
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 | | -0.011234 |
|
||
| 3 3 | 1 1 | 34 | | -0.011234 |
|
||
| 5 5 | 1 1 | 41 | | -0.040727 |
|
||
| 6 6 | 1 1 | 55 | | 0.018419 |
|
||
| 7 7 | 1 1 | 62 | | 0.018419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.604019 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.604019 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.324459 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.324459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.010558
|
||
|
||
Printed all double excitations greater than 0.199721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.1831 %
|
||
|
||
Double Excitation Contribution : 73.8169 %
|
||
|
||
||T1||/||T2|| : 0.5956
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.494996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.598443 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.355511 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.355512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9252
|
||
|
||
Printed all single excitations greater than 0.102339
|
||
|
||
Printed all double excitations greater than 0.171834
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349009
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.348129 9.473064
|
||
2 0.359334 9.777986
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.359334
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347872 9.466077
|
||
2 0.359097 9.771518
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.359097
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347878 9.466233
|
||
2 0.359102 9.771664
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.941666315625127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1060 %
|
||
|
||
Double Excitation Contribution : 99.8940 %
|
||
|
||
||T1||/||T2|| : 0.0326
|
||
|
||
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 | | -0.010163 |
|
||
| 3 3 | 1 1 | 34 | | 0.010163 |
|
||
| 6 6 | 1 1 | 55 | | 0.018689 |
|
||
| 7 7 | 1 1 | 62 | | -0.018689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.617040 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.617040 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.301894 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.301894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.006511
|
||
|
||
Printed all double excitations greater than 0.199894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2842 %
|
||
|
||
Double Excitation Contribution : 99.7158 %
|
||
|
||
||T1||/||T2|| : 0.0534
|
||
|
||
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 | | -0.011558 |
|
||
| 3 3 | 1 1 | 34 | | -0.011558 |
|
||
| 5 5 | 1 1 | 41 | | -0.040837 |
|
||
| 6 6 | 1 1 | 55 | | 0.018840 |
|
||
| 7 7 | 1 1 | 62 | | 0.018840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.601602 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.601602 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.328528 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.328528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.010662
|
||
|
||
Printed all double excitations greater than 0.199716
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.347878
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.348156 9.473794
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.348156
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.348149 9.473613
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.952619497284189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1061 %
|
||
|
||
Double Excitation Contribution : 99.8939 %
|
||
|
||
||T1||/||T2|| : 0.0326
|
||
|
||
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 | | -0.010166 |
|
||
| 3 3 | 1 1 | 34 | | 0.010166 |
|
||
| 6 6 | 1 1 | 55 | | 0.018704 |
|
||
| 7 7 | 1 1 | 62 | | -0.018704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.616970 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.616970 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.302017 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.302017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.006515
|
||
|
||
Printed all double excitations greater than 0.199894
|
||
|
||
--------------------------
|
||
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= 1.054650
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8751567225 23.8142258191
|
||
2 0.9966551598 27.1203664791
|
||
3 1.0521712491 28.6310361129
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.425611649714966
|
||
@@ 1 2 -198.304113212352149
|
||
@@ 1 3 -198.248597123125109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2709 % / 2.2572 %
|
||
|
||
||T1||/||T2|| : 6.2093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.957457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.080433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.197456
|
||
|
||
|
||
Printed all double excitations greater than 0.031800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4868 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4035 % / 1.1097 %
|
||
|
||
||T1||/||T2|| : 8.0674
|
||
|
||
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 | | -0.406426 |
|
||
| 2 2 | 1 1 | 27 | | -0.492444 |
|
||
| 3 3 | 1 1 | 34 | | -0.492444 |
|
||
| 6 6 | 1 1 | 55 | | -0.387989 |
|
||
| 7 7 | 1 1 | 62 | | -0.387989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.032688 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | -0.032688 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.036837 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.036837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198481
|
||
|
||
|
||
Printed all double excitations greater than 0.024603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0879 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3366 % / 1.5755 %
|
||
|
||
||T1||/||T2|| : 7.1622
|
||
|
||
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 | | -0.576976 |
|
||
| 3 3 | 1 1 | 34 | | 0.577005 |
|
||
| 6 6 | 1 1 | 55 | | -0.394991 |
|
||
| 7 7 | 1 1 | 62 | | 0.395002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.037114 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.037115 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.051627 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.051629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198079
|
||
|
||
|
||
Printed all double excitations greater than 0.027656
|
||
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= 1.052171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.875158 23.814253
|
||
2 0.996653 27.120318
|
||
3 1.052168 28.630942
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.248600576267677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2709 % / 2.2572 %
|
||
|
||
||T1||/||T2|| : 6.2093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.957456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.080433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.197456
|
||
|
||
|
||
Printed all double excitations greater than 0.031800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4868 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4035 % / 1.1097 %
|
||
|
||
||T1||/||T2|| : 8.0674
|
||
|
||
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 | | -0.406427 |
|
||
| 2 2 | 1 1 | 27 | | -0.492444 |
|
||
| 3 3 | 1 1 | 34 | | -0.492443 |
|
||
| 6 6 | 1 1 | 55 | | -0.387989 |
|
||
| 7 7 | 1 1 | 62 | | -0.387989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.032688 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | -0.032688 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.036837 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.036837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198481
|
||
|
||
|
||
Printed all double excitations greater than 0.024603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0879 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3366 % / 1.5755 %
|
||
|
||
||T1||/||T2|| : 7.1622
|
||
|
||
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 | | -0.576976 |
|
||
| 3 3 | 1 1 | 34 | | 0.577005 |
|
||
| 6 6 | 1 1 | 55 | | -0.394991 |
|
||
| 7 7 | 1 1 | 62 | | 0.395002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.037114 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.037115 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.051627 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.051629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198079
|
||
|
||
|
||
Printed all double excitations greater than 0.027656
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.996653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.875319 23.818636
|
||
2 0.996688 27.121261
|
||
|
||
Converged root to diff. -0.000035 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.304080344296153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4820 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2700 % / 2.2479 %
|
||
|
||
||T1||/||T2|| : 6.2221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.957451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.080263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.197466
|
||
|
||
|
||
Printed all double excitations greater than 0.031736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4965 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4017 % / 1.1018 %
|
||
|
||
||T1||/||T2|| : 8.0940
|
||
|
||
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 | | -0.405996 |
|
||
| 2 2 | 1 1 | 27 | | -0.492548 |
|
||
| 3 3 | 1 1 | 34 | | -0.492548 |
|
||
| 6 6 | 1 1 | 55 | | -0.388112 |
|
||
| 7 7 | 1 1 | 62 | | -0.388112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.032463 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | -0.032463 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.036724 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.036724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198491
|
||
|
||
|
||
Printed all double excitations greater than 0.024523
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.875319
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.875640 23.827381
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.875640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.875640 23.827378
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.425128319943951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2676 % / 2.2300 %
|
||
|
||
||T1||/||T2|| : 6.2480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.957435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.079959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.197487
|
||
|
||
|
||
Printed all double excitations greater than 0.031608
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.946479
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1600337200 4.3547390405
|
||
2 0.7702594365 20.9598254677
|
||
3 0.9411328700 25.6095281178
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.140734652224864
|
||
@@ 2 2 -198.530508935697185
|
||
@@ 2 3 -198.359635502201456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4536 %
|
||
|
||
Double Excitation Contribution : 9.5464 %
|
||
|
||
||T1||/||T2|| : 3.0782
|
||
|
||
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 | | 0.942977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.258850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.190214
|
||
|
||
Printed all double excitations greater than 0.061795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1121 %
|
||
|
||
Double Excitation Contribution : 93.8879 %
|
||
|
||
||T1||/||T2|| : 0.2551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 16 | | -0.074535 |
|
||
| 5 6 | 1 1 | 38 | | 0.223555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.923815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.049445
|
||
|
||
Printed all double excitations greater than 0.193792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1597 %
|
||
|
||
Double Excitation Contribution : 7.8403 %
|
||
|
||
||T1||/||T2|| : 3.4285
|
||
|
||
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 | | 0.258412 |
|
||
| 5 6 | 2 1 | 39 | | 0.914828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.057449 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.081372 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.056315 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.122931 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.069824 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.060450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.192000
|
||
|
||
Printed all double excitations greater than 0.056001
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.941133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160047 4.355093
|
||
2 0.770431 20.964493
|
||
3 0.941140 25.609722
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.359628368430407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4570 %
|
||
|
||
Double Excitation Contribution : 9.5430 %
|
||
|
||
||T1||/||T2|| : 3.0788
|
||
|
||
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 | | 0.942996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.258785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.190218
|
||
|
||
Printed all double excitations greater than 0.061783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1121 %
|
||
|
||
Double Excitation Contribution : 93.8879 %
|
||
|
||
||T1||/||T2|| : 0.2551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 16 | | -0.074562 |
|
||
| 5 6 | 1 1 | 38 | | 0.223529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.923804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.049445
|
||
|
||
Printed all double excitations greater than 0.193792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1630 %
|
||
|
||
Double Excitation Contribution : 7.8370 %
|
||
|
||
||T1||/||T2|| : 3.4293
|
||
|
||
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 | | 0.258386 |
|
||
| 5 6 | 2 1 | 39 | | 0.914857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.057428 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.081358 |
|
||
| 6 5 5 5 | 3 9 1 1 | 33 49 | 2625 | -0.055996 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.056301 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.122898 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.069807 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.060422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.192003
|
||
|
||
Printed all double excitations greater than 0.055989
|
||
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= 0.770431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160482 4.366924
|
||
2 0.775674 21.107175
|
||
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= 0.775674
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160470 4.366602
|
||
2 0.775520 21.102968
|
||
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= 0.775520
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160470 4.366611
|
||
2 0.775524 21.103095
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.525243891518045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5677 %
|
||
|
||
Double Excitation Contribution : 9.4323 %
|
||
|
||
||T1||/||T2|| : 3.0987
|
||
|
||
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 | | 0.943593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.256901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.190334
|
||
|
||
Printed all double excitations greater than 0.061424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1164 %
|
||
|
||
Double Excitation Contribution : 93.8836 %
|
||
|
||
||T1||/||T2|| : 0.2552
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 16 | | -0.075490 |
|
||
| 5 6 | 1 1 | 38 | | 0.222745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.923286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9528
|
||
|
||
Printed all single excitations greater than 0.049463
|
||
|
||
Printed all double excitations greater than 0.193787
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160470
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161870 4.404717
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.161870
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161868 4.404646
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.138900609136385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8973 %
|
||
|
||
Double Excitation Contribution : 9.1027 %
|
||
|
||
||T1||/||T2|| : 3.1600
|
||
|
||
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 | | 0.945364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.251181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.190680
|
||
|
||
Printed all double excitations greater than 0.060341
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.909925
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1179794655 3.2103845657
|
||
2 0.7130280873 19.4024812357
|
||
3 0.9062710075 24.6608885841
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.182788906647204
|
||
@@ 2 2 -198.587740284900150
|
||
@@ 2 3 -198.394497364662101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9486 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2045 % / 1.8469 %
|
||
|
||
||T1||/||T2|| : 6.9099
|
||
|
||
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 | | 0.979095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.103188 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.035270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.197938
|
||
|
||
|
||
Printed all double excitations greater than 0.028646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.6216 %
|
||
|
||
Double Excitation Contribution (+/-): 2.9041 % / 84.4742 %
|
||
|
||
||T1||/||T2|| : 0.3801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 16 | | -0.138818 |
|
||
| 1 2 | 4 1 | 18 | | -0.088819 |
|
||
| 5 6 | 1 1 | 38 | | 0.299942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.886139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
|
||
Printed all single excitations greater than 0.071054
|
||
|
||
|
||
Printed all double excitations greater than 0.186953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3940 % / 1.9051 %
|
||
|
||
||T1||/||T2|| : 6.5188
|
||
|
||
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 | | 0.513865 |
|
||
| 5 6 | 2 1 | 39 | | 0.831303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.030575 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.058851 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.039360 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.034933 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.044060 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.033387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.197688
|
||
|
||
|
||
Printed all double excitations greater than 0.030326
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.906271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117984 3.210498
|
||
2 0.713148 19.405758
|
||
3 0.906264 24.660710
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.394503911504586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9490 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2045 % / 1.8465 %
|
||
|
||
||T1||/||T2|| : 6.9106
|
||
|
||
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 | | 0.979097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.103171 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.035270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.197938
|
||
|
||
|
||
Printed all double excitations greater than 0.028643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.6223 %
|
||
|
||
Double Excitation Contribution (+/-): 2.9044 % / 84.4733 %
|
||
|
||
||T1||/||T2|| : 0.3801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 16 | | -0.138852 |
|
||
| 1 2 | 4 1 | 18 | | -0.088833 |
|
||
| 5 6 | 1 1 | 38 | | 0.299929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.886125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
|
||
Printed all single excitations greater than 0.071056
|
||
|
||
|
||
Printed all double excitations greater than 0.186952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3940 % / 1.9051 %
|
||
|
||
||T1||/||T2|| : 6.5188
|
||
|
||
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 | | 0.513865 |
|
||
| 5 6 | 2 1 | 39 | | 0.831305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.030575 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.058851 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.039360 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.034933 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.044060 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.033388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.197687
|
||
|
||
|
||
Printed all double excitations greater than 0.030326
|
||
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= 0.713148
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.118361 3.220779
|
||
2 0.719178 19.569824
|
||
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= 0.719178
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.118354 3.220586
|
||
2 0.718998 19.564940
|
||
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= 0.718998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.118354 3.220588
|
||
2 0.719003 19.565080
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.581764898223213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9739 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2037 % / 1.8224 %
|
||
|
||
||T1||/||T2|| : 6.9538
|
||
|
||
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 | | 0.979247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.102266 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.035057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.197963
|
||
|
||
|
||
Printed all double excitations greater than 0.028469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.6859 %
|
||
|
||
Double Excitation Contribution (+/-): 2.9121 % / 84.4021 %
|
||
|
||
||T1||/||T2|| : 0.3812
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 16 | | -0.141183 |
|
||
| 1 2 | 4 1 | 18 | | -0.089140 |
|
||
| 5 6 | 1 1 | 38 | | 0.299074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.885065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
|
||
Printed all single excitations greater than 0.071234
|
||
|
||
|
||
Printed all double excitations greater than 0.186884
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.118354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119412 3.249352
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.119412
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119411 3.249349
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.181356972138587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2018 % / 1.7617 %
|
||
|
||
||T1||/||T2|| : 7.0662
|
||
|
||
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 | | 0.979627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.099942 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198027
|
||
|
||
|
||
Printed all double excitations greater than 0.028024
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.946479
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1600337200 4.3547390405
|
||
2 0.7702594365 20.9598254677
|
||
3 0.9411328700 25.6095281178
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.140734652224836
|
||
@@ 3 2 -198.530508935697185
|
||
@@ 3 3 -198.359635502201428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4536 %
|
||
|
||
Double Excitation Contribution : 9.5464 %
|
||
|
||
||T1||/||T2|| : 3.0782
|
||
|
||
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 | | 0.942977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.258850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.190214
|
||
|
||
Printed all double excitations greater than 0.061795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1121 %
|
||
|
||
Double Excitation Contribution : 93.8879 %
|
||
|
||
||T1||/||T2|| : 0.2551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 19 | | -0.074535 |
|
||
| 5 7 | 1 1 | 41 | | 0.223555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.923815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.049445
|
||
|
||
Printed all double excitations greater than 0.193792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1597 %
|
||
|
||
Double Excitation Contribution : 7.8403 %
|
||
|
||
||T1||/||T2|| : 3.4285
|
||
|
||
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 | | 0.258412 |
|
||
| 5 7 | 2 1 | 42 | | 0.914828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.056315 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.081372 |
|
||
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.057449 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.122931 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.060450 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.069824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.192000
|
||
|
||
Printed all double excitations greater than 0.056001
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.941133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160047 4.355093
|
||
2 0.770431 20.964493
|
||
3 0.941140 25.609722
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.359628368430378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4570 %
|
||
|
||
Double Excitation Contribution : 9.5430 %
|
||
|
||
||T1||/||T2|| : 3.0788
|
||
|
||
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 | | 0.942996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.258785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.190218
|
||
|
||
Printed all double excitations greater than 0.061783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1121 %
|
||
|
||
Double Excitation Contribution : 93.8879 %
|
||
|
||
||T1||/||T2|| : 0.2551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 19 | | -0.074562 |
|
||
| 5 7 | 1 1 | 41 | | 0.223529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.923804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.049445
|
||
|
||
Printed all double excitations greater than 0.193792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1630 %
|
||
|
||
Double Excitation Contribution : 7.8370 %
|
||
|
||
||T1||/||T2|| : 3.4293
|
||
|
||
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 | | 0.258386 |
|
||
| 5 7 | 2 1 | 42 | | 0.914857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.056301 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.081358 |
|
||
| 1 5 3 5 | 4 13 1 1 | 21 53 | 2829 | -0.055996 |
|
||
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.057428 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.122898 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.060422 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.069807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.192003
|
||
|
||
Printed all double excitations greater than 0.055989
|
||
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= 0.770431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160482 4.366924
|
||
2 0.775674 21.107175
|
||
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= 0.775674
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160470 4.366602
|
||
2 0.775520 21.102968
|
||
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= 0.775520
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160470 4.366611
|
||
2 0.775524 21.103095
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.525243891518045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5677 %
|
||
|
||
Double Excitation Contribution : 9.4323 %
|
||
|
||
||T1||/||T2|| : 3.0987
|
||
|
||
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 | | 0.943593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.256901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.190334
|
||
|
||
Printed all double excitations greater than 0.061424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1164 %
|
||
|
||
Double Excitation Contribution : 93.8836 %
|
||
|
||
||T1||/||T2|| : 0.2552
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 19 | | -0.075490 |
|
||
| 5 7 | 1 1 | 41 | | 0.222745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.923286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9528
|
||
|
||
Printed all single excitations greater than 0.049463
|
||
|
||
Printed all double excitations greater than 0.193787
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160470
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161870 4.404717
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.161870
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161868 4.404646
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.138900609136385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8973 %
|
||
|
||
Double Excitation Contribution : 9.1027 %
|
||
|
||
||T1||/||T2|| : 3.1600
|
||
|
||
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 | | 0.945364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.251181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.190680
|
||
|
||
Printed all double excitations greater than 0.060341
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.909925
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1179794655 3.2103845657
|
||
2 0.7130280873 19.4024812357
|
||
3 0.9062710075 24.6608885841
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.182788906647204
|
||
@@ 3 2 -198.587740284900178
|
||
@@ 3 3 -198.394497364662072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9486 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2045 % / 1.8469 %
|
||
|
||
||T1||/||T2|| : 6.9099
|
||
|
||
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 | | 0.979095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.103188 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.035270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.197938
|
||
|
||
|
||
Printed all double excitations greater than 0.028646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.6216 %
|
||
|
||
Double Excitation Contribution (+/-): 2.9041 % / 84.4742 %
|
||
|
||
||T1||/||T2|| : 0.3801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 19 | | -0.138818 |
|
||
| 1 3 | 4 1 | 21 | | -0.088819 |
|
||
| 5 7 | 1 1 | 41 | | 0.299942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.886139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
|
||
Printed all single excitations greater than 0.071054
|
||
|
||
|
||
Printed all double excitations greater than 0.186953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3940 % / 1.9051 %
|
||
|
||
||T1||/||T2|| : 6.5188
|
||
|
||
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 | | 0.513865 |
|
||
| 5 7 | 2 1 | 42 | | 0.831303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.058851 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.030575 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.039360 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.034933 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.044060 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.033387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.197688
|
||
|
||
|
||
Printed all double excitations greater than 0.030326
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.906271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117984 3.210498
|
||
2 0.713148 19.405758
|
||
3 0.906264 24.660710
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.394503911504586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9490 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2045 % / 1.8465 %
|
||
|
||
||T1||/||T2|| : 6.9106
|
||
|
||
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 | | 0.979097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.103171 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.035270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.197938
|
||
|
||
|
||
Printed all double excitations greater than 0.028643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.6223 %
|
||
|
||
Double Excitation Contribution (+/-): 2.9044 % / 84.4733 %
|
||
|
||
||T1||/||T2|| : 0.3801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 19 | | -0.138852 |
|
||
| 1 3 | 4 1 | 21 | | -0.088833 |
|
||
| 5 7 | 1 1 | 41 | | 0.299929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.886125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
|
||
Printed all single excitations greater than 0.071056
|
||
|
||
|
||
Printed all double excitations greater than 0.186952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3940 % / 1.9051 %
|
||
|
||
||T1||/||T2|| : 6.5188
|
||
|
||
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 | | 0.513865 |
|
||
| 5 7 | 2 1 | 42 | | 0.831305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.058851 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.030575 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.039360 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.034933 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.044060 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.033388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.197687
|
||
|
||
|
||
Printed all double excitations greater than 0.030326
|
||
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= 0.713148
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.118361 3.220779
|
||
2 0.719178 19.569824
|
||
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= 0.719178
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.118354 3.220586
|
||
2 0.718998 19.564940
|
||
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= 0.718998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.118354 3.220588
|
||
2 0.719003 19.565080
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.581764898223213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9739 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2037 % / 1.8224 %
|
||
|
||
||T1||/||T2|| : 6.9538
|
||
|
||
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 | | 0.979247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.102266 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.035057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.197963
|
||
|
||
|
||
Printed all double excitations greater than 0.028469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.6859 %
|
||
|
||
Double Excitation Contribution (+/-): 2.9121 % / 84.4021 %
|
||
|
||
||T1||/||T2|| : 0.3812
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 19 | | -0.141183 |
|
||
| 1 3 | 4 1 | 21 | | -0.089140 |
|
||
| 5 7 | 1 1 | 41 | | 0.299074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.885065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
|
||
Printed all single excitations greater than 0.071234
|
||
|
||
|
||
Printed all double excitations greater than 0.186884
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.118354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119412 3.249352
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.119412
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119411 3.249349
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.181356972138587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2018 % / 1.7617 %
|
||
|
||
||T1||/||T2|| : 7.0662
|
||
|
||
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 | | 0.979627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.099942 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198027
|
||
|
||
|
||
Printed all double excitations greater than 0.028024
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.092086
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3263927105 8.8815974478
|
||
2 0.7541613529 20.5217743307
|
||
3 1.0839800232 29.4965968859
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.974375661721751
|
||
@@ 4 2 -198.546607019264059
|
||
@@ 4 3 -198.216788349037984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0494 %
|
||
|
||
Double Excitation Contribution : 99.9506 %
|
||
|
||
||T1||/||T2|| : 0.0222
|
||
|
||
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 | | 0.006750 |
|
||
| 3 2 | 1 1 | 7 | | 0.006750 |
|
||
| 6 7 | 1 1 | 31 | | -0.012729 |
|
||
| 7 6 | 1 1 | 24 | | -0.012729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.894870 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.412891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.004446
|
||
|
||
Printed all double excitations greater than 0.199951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1958 %
|
||
|
||
Double Excitation Contribution : 99.8042 %
|
||
|
||
||T1||/||T2|| : 0.0443
|
||
|
||
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 | | 0.027594 |
|
||
| 3 2 | 1 1 | 7 | | 0.027594 |
|
||
| 6 7 | 1 1 | 31 | | 0.012340 |
|
||
| 7 6 | 1 1 | 24 | | 0.012340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.408430 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.890170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.008850
|
||
|
||
Printed all double excitations greater than 0.199804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.4669 %
|
||
|
||
Double Excitation Contribution : 85.5331 %
|
||
|
||
||T1||/||T2|| : 0.4113
|
||
|
||
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 | | -0.231827 |
|
||
| 3 2 | 1 1 | 7 | | 0.231827 |
|
||
| 6 7 | 1 1 | 31 | | -0.135787 |
|
||
| 7 6 | 1 1 | 24 | | 0.135787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | -0.431583 |
|
||
| 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | 0.431583 |
|
||
| 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | -0.457973 |
|
||
| 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | 0.457973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.076071
|
||
|
||
Printed all double excitations greater than 0.184968
|
||
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= 1.083980
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326677 8.889344
|
||
2 0.754774 20.538440
|
||
3 1.084176 29.501943
|
||
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= 1.084176
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326671 8.889157
|
||
2 0.754759 20.538036
|
||
3 1.084172 29.501817
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.216596511823667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0495 %
|
||
|
||
Double Excitation Contribution : 99.9505 %
|
||
|
||
||T1||/||T2|| : 0.0223
|
||
|
||
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 | | 0.006754 |
|
||
| 3 2 | 1 1 | 7 | | 0.006754 |
|
||
| 6 7 | 1 1 | 31 | | -0.012739 |
|
||
| 7 6 | 1 1 | 24 | | -0.012739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.894724 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.413197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.004449
|
||
|
||
Printed all double excitations greater than 0.199951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1966 %
|
||
|
||
Double Excitation Contribution : 99.8034 %
|
||
|
||
||T1||/||T2|| : 0.0444
|
||
|
||
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 | | 0.027649 |
|
||
| 3 2 | 1 1 | 7 | | 0.027649 |
|
||
| 6 7 | 1 1 | 31 | | 0.012378 |
|
||
| 7 6 | 1 1 | 24 | | 0.012378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.408696 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.889994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.008868
|
||
|
||
Printed all double excitations greater than 0.199803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.2904 %
|
||
|
||
Double Excitation Contribution : 84.7096 %
|
||
|
||
||T1||/||T2|| : 0.4249
|
||
|
||
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 | | -0.238250 |
|
||
| 3 2 | 1 1 | 7 | | 0.238250 |
|
||
| 6 7 | 1 1 | 31 | | -0.139744 |
|
||
| 7 6 | 1 1 | 24 | | 0.139744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | -0.429504 |
|
||
| 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | 0.429504 |
|
||
| 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | -0.455479 |
|
||
| 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | 0.455479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.078206
|
||
|
||
Printed all double excitations greater than 0.184076
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.754759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337236 9.176650
|
||
2 0.776934 21.141462
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.776934
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.336579 9.158793
|
||
2 0.775590 21.104878
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.775590
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.336620 9.159883
|
||
2 0.775672 21.107116
|
||
|
||
Converged root to diff. -0.000082 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.525096111022833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0518 %
|
||
|
||
Double Excitation Contribution : 99.9482 %
|
||
|
||
||T1||/||T2|| : 0.0228
|
||
|
||
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 | | 0.007015 |
|
||
| 3 2 | 1 1 | 7 | | 0.007015 |
|
||
| 6 7 | 1 1 | 31 | | -0.013052 |
|
||
| 7 6 | 1 1 | 24 | | -0.013052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.889755 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.423261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.004553
|
||
|
||
Printed all double excitations greater than 0.199948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2387 %
|
||
|
||
Double Excitation Contribution : 99.7613 %
|
||
|
||
||T1||/||T2|| : 0.0489
|
||
|
||
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 | | 0.030350 |
|
||
| 3 2 | 1 1 | 7 | | 0.030350 |
|
||
| 6 7 | 1 1 | 31 | | 0.014301 |
|
||
| 7 6 | 1 1 | 24 | | 0.014301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.417167 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.884038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.009771
|
||
|
||
Printed all double excitations greater than 0.199761
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.336620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.348430 9.481266
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.348430
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.348141 9.473401
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.348141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.348148 9.473595
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.952620158841711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0546 %
|
||
|
||
Double Excitation Contribution : 99.9454 %
|
||
|
||
||T1||/||T2|| : 0.0234
|
||
|
||
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 | | 0.007294 |
|
||
| 3 2 | 1 1 | 7 | | 0.007294 |
|
||
| 6 7 | 1 1 | 31 | | -0.013408 |
|
||
| 7 6 | 1 1 | 24 | | -0.013408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.884750 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.433133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.004671
|
||
|
||
Printed all double excitations greater than 0.199945
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.054648
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3081527440 8.3852627129
|
||
2 0.6809868506 18.5305948330
|
||
3 1.0521712217 28.6310353676
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.992615628169148
|
||
@@ 4 2 -198.619781521609752
|
||
@@ 4 3 -198.248597150515792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1851 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0916 % / 99.7233 %
|
||
|
||
||T1||/||T2|| : 0.0431
|
||
|
||
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 | | -0.011041 |
|
||
| 3 2 | 1 1 | 7 | | 0.011041 |
|
||
| 6 7 | 1 1 | 31 | | 0.025351 |
|
||
| 7 6 | 1 1 | 24 | | -0.025351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.925853 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.333784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.008605
|
||
|
||
|
||
Printed all double excitations greater than 0.199815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5581 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0976 % / 99.3443 %
|
||
|
||
||T1||/||T2|| : 0.0749
|
||
|
||
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 | | -0.047763 |
|
||
| 3 2 | 1 1 | 7 | | 0.047763 |
|
||
| 6 7 | 1 1 | 31 | | -0.016567 |
|
||
| 7 6 | 1 1 | 24 | | 0.016567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.329120 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.920875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.014941
|
||
|
||
|
||
Printed all double excitations greater than 0.199441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0879 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3366 % / 1.5755 %
|
||
|
||
||T1||/||T2|| : 7.1622
|
||
|
||
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 | | -0.576986 |
|
||
| 3 2 | 1 1 | 7 | | -0.576986 |
|
||
| 6 7 | 1 1 | 31 | | -0.395003 |
|
||
| 7 6 | 1 1 | 24 | | -0.395003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | 0.037117 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | -0.037117 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.051622 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.051622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198079
|
||
|
||
|
||
Printed all double excitations greater than 0.027656
|
||
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= 1.052171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.308250 8.387917
|
||
2 0.681167 18.535491
|
||
3 1.052168 28.630941
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.248600600469473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1851 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0916 % / 99.7232 %
|
||
|
||
||T1||/||T2|| : 0.0431
|
||
|
||
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 | | -0.011042 |
|
||
| 3 2 | 1 1 | 7 | | 0.011042 |
|
||
| 6 7 | 1 1 | 31 | | 0.025351 |
|
||
| 7 6 | 1 1 | 24 | | -0.025351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.925801 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.333927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.008605
|
||
|
||
|
||
Printed all double excitations greater than 0.199815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5585 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0977 % / 99.3438 %
|
||
|
||
||T1||/||T2|| : 0.0749
|
||
|
||
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 | | -0.047780 |
|
||
| 3 2 | 1 1 | 7 | | 0.047780 |
|
||
| 6 7 | 1 1 | 31 | | -0.016578 |
|
||
| 7 6 | 1 1 | 24 | | 0.016578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.329254 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.920815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.014947
|
||
|
||
|
||
Printed all double excitations greater than 0.199441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0879 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3366 % / 1.5755 %
|
||
|
||
||T1||/||T2|| : 7.1622
|
||
|
||
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 | | -0.576986 |
|
||
| 3 2 | 1 1 | 7 | | -0.576986 |
|
||
| 6 7 | 1 1 | 31 | | -0.395003 |
|
||
| 7 6 | 1 1 | 24 | | -0.395003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | 0.037117 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | -0.037117 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.051622 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.051622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198079
|
||
|
||
|
||
Printed all double excitations greater than 0.027656
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.681167
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321364 8.744763
|
||
2 0.705075 19.186080
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.705075
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320600 8.723968
|
||
2 0.703700 19.148663
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.703700
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320644 8.725170
|
||
2 0.703780 19.150816
|
||
|
||
Converged root to diff. -0.000079 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.596988795187656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1962 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0911 % / 99.7127 %
|
||
|
||
||T1||/||T2|| : 0.0443
|
||
|
||
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 | | -0.011584 |
|
||
| 3 2 | 1 1 | 7 | | 0.011584 |
|
||
| 6 7 | 1 1 | 31 | | 0.026172 |
|
||
| 7 6 | 1 1 | 24 | | -0.026172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.919139 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.350836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.008859
|
||
|
||
|
||
Printed all double excitations greater than 0.199804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6742 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0971 % / 99.2287 %
|
||
|
||
||T1||/||T2|| : 0.0824
|
||
|
||
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 | | -0.052236 |
|
||
| 3 2 | 1 1 | 7 | | 0.052236 |
|
||
| 6 7 | 1 1 | 31 | | -0.019954 |
|
||
| 7 6 | 1 1 | 24 | | 0.019954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.344291 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.912849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.016422
|
||
|
||
|
||
Printed all double excitations greater than 0.199325
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.320644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.331843 9.029897
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.331843
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.331543 9.021739
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.331543
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.331551 9.021957
|
||
|
||
Converged root to diff. -0.000008 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.969217525450887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0907 % / 99.7035 %
|
||
|
||
||T1||/||T2|| : 0.0454
|
||
|
||
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 | | -0.012040 |
|
||
| 3 2 | 1 1 | 7 | | 0.012040 |
|
||
| 6 7 | 1 1 | 31 | | 0.026859 |
|
||
| 7 6 | 1 1 | 24 | | -0.026859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.913843 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.363677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.009073
|
||
|
||
|
||
Printed all double excitations greater than 0.199794
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.984094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5407756236 14.7152532640
|
||
2 0.7087465585 19.2859749109
|
||
3 0.7708766989 20.9766220332
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.759992748631248
|
||
@@ 5 2 -198.592021813685136
|
||
@@ 5 3 -198.529891673255520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3027 %
|
||
|
||
Double Excitation Contribution : 6.6973 %
|
||
|
||
||T1||/||T2|| : 3.7325
|
||
|
||
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 | | 0.922597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.127359 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.107207 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.107207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9436
|
||
|
||
Printed all single excitations greater than 0.193187
|
||
|
||
Printed all double excitations greater than 0.051758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2110 %
|
||
|
||
Double Excitation Contribution : 99.7890 %
|
||
|
||
||T1||/||T2|| : 0.0460
|
||
|
||
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 | | -0.027733 |
|
||
| 3 7 | 1 1 | 63 | | 0.027733 |
|
||
| 6 2 | 1 1 | 29 | | -0.014788 |
|
||
| 7 3 | 1 1 | 36 | | 0.014788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.691252 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.691252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.009187
|
||
|
||
Printed all double excitations greater than 0.199789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.9891 %
|
||
|
||
Double Excitation Contribution : 95.0109 %
|
||
|
||
||T1||/||T2|| : 0.2292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.180832 |
|
||
| 5 1 | 1 2 | 15 | | 0.124594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.662160 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.662160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.044673
|
||
|
||
Printed all double excitations greater than 0.194947
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.770877
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.542921 14.773639
|
||
2 0.723904 19.698438
|
||
3 0.783945 21.332230
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.783945
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.542799 14.770320
|
||
2 0.723038 19.674856
|
||
3 0.783198 21.311894
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.783198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.542806 14.770500
|
||
2 0.723088 19.676213
|
||
3 0.783241 21.313063
|
||
|
||
Converged root to diff. -0.000043 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.517527679698958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4533 %
|
||
|
||
Double Excitation Contribution : 6.5467 %
|
||
|
||
||T1||/||T2|| : 3.7782
|
||
|
||
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 | | 0.922477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.127885 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.103236 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.103236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9427
|
||
|
||
Printed all single excitations greater than 0.193342
|
||
|
||
Printed all double excitations greater than 0.051173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2450 %
|
||
|
||
Double Excitation Contribution : 99.7550 %
|
||
|
||
||T1||/||T2|| : 0.0496
|
||
|
||
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 | | -0.030221 |
|
||
| 3 7 | 1 1 | 63 | | 0.030221 |
|
||
| 6 2 | 1 1 | 29 | | -0.015594 |
|
||
| 7 3 | 1 1 | 36 | | 0.015594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.690346 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.690346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.009900
|
||
|
||
Printed all double excitations greater than 0.199755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.9963 %
|
||
|
||
Double Excitation Contribution : 95.0037 %
|
||
|
||
||T1||/||T2|| : 0.2293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.185538 |
|
||
| 5 1 | 1 2 | 15 | | 0.116965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.661419 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.661419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.044705
|
||
|
||
Printed all double excitations greater than 0.194940
|
||
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= 0.723088
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.543356 14.785461
|
||
2 0.727011 19.782984
|
||
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= 0.727011
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.543322 14.784556
|
||
2 0.726760 19.776139
|
||
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= 0.726760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.543325 14.784614
|
||
2 0.726776 19.776579
|
||
|
||
Converged root to diff. -0.000016 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.573992445969822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4918 %
|
||
|
||
Double Excitation Contribution : 6.5082 %
|
||
|
||
||T1||/||T2|| : 3.7901
|
||
|
||
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 | | 0.922430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.127996 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.102214 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.102214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9424
|
||
|
||
Printed all single excitations greater than 0.193382
|
||
|
||
Printed all double excitations greater than 0.051022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2545 %
|
||
|
||
Double Excitation Contribution : 99.7455 %
|
||
|
||
||T1||/||T2|| : 0.0505
|
||
|
||
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 | | -0.030874 |
|
||
| 3 7 | 1 1 | 63 | | 0.030874 |
|
||
| 6 2 | 1 1 | 29 | | -0.015817 |
|
||
| 7 3 | 1 1 | 36 | | 0.015817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.690102 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.690102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.010089
|
||
|
||
Printed all double excitations greater than 0.199745
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.543325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.544864 14.826516
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.544864
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.544853 14.826203
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.755915412486701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5935 %
|
||
|
||
Double Excitation Contribution : 6.4065 %
|
||
|
||
||T1||/||T2|| : 3.8222
|
||
|
||
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 | | 0.922287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.128285 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.099484 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.099484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9417
|
||
|
||
Printed all single excitations greater than 0.193487
|
||
|
||
Printed all double excitations greater than 0.050622
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.527849
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2472372500 6.7276677994
|
||
2 0.3907063865 10.6316615951
|
||
3 0.3932003029 10.6995245132
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.053531122236819
|
||
@@ 5 2 -198.910061985732312
|
||
@@ 5 3 -198.907568069306166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1189 % / 0.4854 %
|
||
|
||
||T1||/||T2|| : 12.8249
|
||
|
||
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 | | 0.983686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003926 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010258 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.012211 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.009420 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006125 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004068 |
|
||
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003712 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008937 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003364 |
|
||
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003166 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.008233 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014268 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.003907 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.003557 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.003557 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013594 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.005731 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004945 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006301 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006301 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009223 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005377 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003399 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003399 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011502 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.010537 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.005605 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008937 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.007236 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004471 |
|
||
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003251 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004728 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003406 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005419 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006698 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003255 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003752 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004728 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003406 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003995 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005419 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006698 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003255 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003752 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004062 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007079 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005585 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004062 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007079 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.003383 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005592 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003945 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005015 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003543 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005592 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003945 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005015 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003543 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004027 |
|
||
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003519 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005186 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004653 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006273 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003895 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005227 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003643 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004480 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004427 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003246 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003275 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007329 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.009537 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004653 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006273 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003895 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005227 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003643 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004480 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004427 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003246 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003275 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007329 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.009537 |
|
||
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003326 |
|
||
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003326 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008527 |
|
||
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003185 |
|
||
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003185 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004841 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004328 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010084 |
|
||
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003187 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004939 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003679 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.011132 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004325 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005130 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005380 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003961 |
|
||
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003326 |
|
||
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003326 |
|
||
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003185 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008527 |
|
||
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003185 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004841 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004328 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010084 |
|
||
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003187 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004939 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003679 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.011132 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004325 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005130 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005380 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.199395
|
||
|
||
|
||
Printed all double excitations greater than 0.003109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0870 % / 99.6407 %
|
||
|
||
||T1||/||T2|| : 0.0523
|
||
|
||
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 | | -0.029489 |
|
||
| 3 7 | 1 1 | 63 | | 0.029489 |
|
||
| 6 2 | 1 1 | 29 | | 0.018105 |
|
||
| 7 3 | 1 1 | 36 | | -0.018105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.696294 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.696294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.010437
|
||
|
||
|
||
Printed all double excitations greater than 0.199727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6854 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0849 % / 99.2298 %
|
||
|
||
||T1||/||T2|| : 0.0831
|
||
|
||
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 | | -0.029757 |
|
||
| 3 7 | 1 1 | 63 | | -0.029757 |
|
||
| 5 1 | 1 2 | 15 | | -0.061415 |
|
||
| 6 2 | 1 1 | 29 | | 0.018089 |
|
||
| 7 3 | 1 1 | 36 | | 0.018089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.694783 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.694783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.016557
|
||
|
||
|
||
Printed all double excitations greater than 0.199313
|
||
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= 0.393200
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247436 6.733084
|
||
2 0.393627 10.711137
|
||
3 0.396105 10.778563
|
||
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= 0.396105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247433 6.732996
|
||
2 0.393566 10.709470
|
||
3 0.396044 10.776907
|
||
|
||
Converged root to diff. 0.000061 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.904724323642085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3977 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1187 % / 0.4836 %
|
||
|
||
||T1||/||T2|| : 12.8468
|
||
|
||
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 | | 0.983691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003925 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010239 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.012188 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.009414 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006122 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004065 |
|
||
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003711 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008932 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003360 |
|
||
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003168 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.008215 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014255 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.003899 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.003558 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.003558 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013557 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.005718 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004943 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006288 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006288 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009216 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005371 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003394 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003394 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011485 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.010532 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.005602 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008932 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.007223 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004465 |
|
||
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003248 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004715 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003402 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005407 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006684 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003250 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003747 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004715 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003402 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003990 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005407 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006684 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003250 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003747 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004063 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007075 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005585 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004063 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007075 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.003389 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005594 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003940 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005014 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003547 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005594 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003940 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005014 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003547 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004027 |
|
||
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003521 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005187 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004645 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006270 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003893 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005230 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003643 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004483 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004425 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003245 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003274 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007320 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.009526 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004645 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006270 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003893 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005230 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003643 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004483 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004425 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003245 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003274 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007320 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.009526 |
|
||
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003325 |
|
||
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003325 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008511 |
|
||
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003185 |
|
||
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003185 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004835 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004325 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010063 |
|
||
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003187 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004928 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003677 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.010920 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004282 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005117 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005376 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003959 |
|
||
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003325 |
|
||
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003325 |
|
||
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003185 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008511 |
|
||
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003185 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004835 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004325 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010063 |
|
||
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003187 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004928 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003677 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.010920 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004282 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005117 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005376 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.199397
|
||
|
||
|
||
Printed all double excitations greater than 0.003104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2767 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0868 % / 99.6365 %
|
||
|
||
||T1||/||T2|| : 0.0527
|
||
|
||
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 | | -0.029778 |
|
||
| 3 7 | 1 1 | 63 | | 0.029778 |
|
||
| 6 2 | 1 1 | 29 | | 0.018220 |
|
||
| 7 3 | 1 1 | 36 | | -0.018220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.696264 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.696264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.010520
|
||
|
||
|
||
Printed all double excitations greater than 0.199723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0847 % / 99.2377 %
|
||
|
||
||T1||/||T2|| : 0.0826
|
||
|
||
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 | | -0.030067 |
|
||
| 3 7 | 1 1 | 63 | | -0.030067 |
|
||
| 5 1 | 1 2 | 15 | | -0.060383 |
|
||
| 6 2 | 1 1 | 29 | | 0.018190 |
|
||
| 7 3 | 1 1 | 36 | | 0.018190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.694795 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.694795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.016463
|
||
|
||
|
||
Printed all double excitations greater than 0.199321
|
||
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= 0.393566
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247436 6.733072
|
||
2 0.393619 10.710927
|
||
|
||
Converged root to diff. -0.000054 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.907149035259494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3977 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1187 % / 0.4836 %
|
||
|
||
||T1||/||T2|| : 12.8468
|
||
|
||
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 | | 0.983691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003925 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010239 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.012188 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.009414 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006122 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004065 |
|
||
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003711 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008932 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003360 |
|
||
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003168 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.008215 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014255 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.003899 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.003558 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.003558 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013557 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.005718 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004943 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006288 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006288 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009216 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005371 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003394 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003394 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011485 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.010532 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.005602 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008932 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.007223 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004465 |
|
||
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003248 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004715 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003402 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005407 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006684 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003250 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003747 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004715 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003402 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003990 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005407 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006684 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003250 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003747 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004063 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007075 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005585 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004063 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007075 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.003389 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005594 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003940 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005014 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003547 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005594 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003940 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005014 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003547 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004027 |
|
||
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003521 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005187 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004645 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006270 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003893 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005230 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003643 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004483 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004425 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003245 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003274 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007320 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.009526 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004645 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006270 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003893 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005230 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003643 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004483 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004425 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003245 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003274 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007320 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.009526 |
|
||
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003325 |
|
||
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003325 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008511 |
|
||
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003185 |
|
||
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003185 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004835 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004325 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010063 |
|
||
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003187 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004928 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003677 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.010920 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004282 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005117 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005376 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003959 |
|
||
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003325 |
|
||
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003325 |
|
||
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003185 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008511 |
|
||
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003185 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004835 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004325 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010063 |
|
||
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003187 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004928 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003677 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.010920 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004282 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005117 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005376 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.199397
|
||
|
||
|
||
Printed all double excitations greater than 0.003104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2767 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0868 % / 99.6365 %
|
||
|
||
||T1||/||T2|| : 0.0527
|
||
|
||
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 | | -0.029778 |
|
||
| 3 7 | 1 1 | 63 | | 0.029778 |
|
||
| 6 2 | 1 1 | 29 | | 0.018220 |
|
||
| 7 3 | 1 1 | 36 | | -0.018220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.696264 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.696264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.010520
|
||
|
||
|
||
Printed all double excitations greater than 0.199723
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.247436
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247637 6.738535
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.247637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247636 6.738529
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -199.053131967893563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3992 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1185 % / 0.4823 %
|
||
|
||
||T1||/||T2|| : 12.8629
|
||
|
||
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 | | 0.983693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003924 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010220 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.012165 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.009407 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006118 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004061 |
|
||
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003710 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008923 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003356 |
|
||
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003170 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.008198 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014242 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.003891 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.003557 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.003557 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013511 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.005706 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004943 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006276 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006276 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009206 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005364 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003389 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003389 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011469 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.010527 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.005599 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008923 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.007211 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004461 |
|
||
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003245 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004701 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003397 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005394 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006670 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003244 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003742 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004701 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003397 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003986 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005394 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006670 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003244 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003742 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004062 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007073 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005586 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004062 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007073 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.003390 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005593 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003935 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005014 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003550 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005593 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003935 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005014 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003550 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004027 |
|
||
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003524 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005187 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004636 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006267 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003891 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005233 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003643 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004488 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004423 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003243 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003273 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007308 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.009516 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004636 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006267 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003891 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005233 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003643 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004488 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004423 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003243 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003273 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007308 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.009516 |
|
||
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003324 |
|
||
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003324 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008487 |
|
||
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003184 |
|
||
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003184 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004829 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004322 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010034 |
|
||
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003186 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004918 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003677 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.010853 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004255 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005104 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005370 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003955 |
|
||
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003324 |
|
||
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003324 |
|
||
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003184 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008487 |
|
||
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003184 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004829 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004322 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010034 |
|
||
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003186 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004918 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003677 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.010853 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004255 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005104 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005370 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.199398
|
||
|
||
|
||
Printed all double excitations greater than 0.003100
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.868454
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2593852882 7.0582327345
|
||
2 0.6738368788 18.3360342038
|
||
3 0.8666661345 23.5831851664
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.041383084030173
|
||
@@ 6 2 -198.626931493390458
|
||
@@ 6 3 -198.434102237734550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.6681 %
|
||
|
||
Double Excitation Contribution : 20.3319 %
|
||
|
||
||T1||/||T2|| : 1.9795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.885220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.410670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.178514
|
||
|
||
Printed all double excitations greater than 0.090182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5802 %
|
||
|
||
Double Excitation Contribution : 84.4198 %
|
||
|
||
||T1||/||T2|| : 0.4296
|
||
|
||
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 | | -0.081700 |
|
||
| 5 2 | 1 1 | 15 | | 0.377706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.879458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
Printed all single excitations greater than 0.078944
|
||
|
||
Printed all double excitations greater than 0.183760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8577 %
|
||
|
||
Double Excitation Contribution : 7.1423 %
|
||
|
||
||T1||/||T2|| : 3.6057
|
||
|
||
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 | | 0.953682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.154064 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.068509 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060985 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.056331 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.057126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.192725
|
||
|
||
Printed all double excitations greater than 0.053450
|
||
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= 0.866666
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.259394 7.058459
|
||
2 0.673891 18.337499
|
||
3 0.866662 23.583071
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.434106449174209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.6720 %
|
||
|
||
Double Excitation Contribution : 20.3280 %
|
||
|
||
||T1||/||T2|| : 1.9797
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.885242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.410622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.178518
|
||
|
||
Printed all double excitations greater than 0.090173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5785 %
|
||
|
||
Double Excitation Contribution : 84.4215 %
|
||
|
||
||T1||/||T2|| : 0.4296
|
||
|
||
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 | | -0.081700 |
|
||
| 5 2 | 1 1 | 15 | | 0.377684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.879468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
Printed all single excitations greater than 0.078939
|
||
|
||
Printed all double excitations greater than 0.183762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8577 %
|
||
|
||
Double Excitation Contribution : 7.1423 %
|
||
|
||
||T1||/||T2|| : 3.6057
|
||
|
||
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 | | 0.953682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.154064 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.068509 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060985 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.056331 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.057126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.192725
|
||
|
||
Printed all double excitations greater than 0.053450
|
||
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= 0.673891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.260289 7.082821
|
||
2 0.679355 18.486183
|
||
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= 0.679355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.260264 7.082136
|
||
2 0.679208 18.482188
|
||
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= 0.679208
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.260264 7.082154
|
||
2 0.679212 18.482297
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.621556421525469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.0795 %
|
||
|
||
Double Excitation Contribution : 19.9205 %
|
||
|
||
||T1||/||T2|| : 2.0050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.887534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.405838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.178974
|
||
|
||
Printed all double excitations greater than 0.089265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.4153 %
|
||
|
||
Double Excitation Contribution : 84.5847 %
|
||
|
||
||T1||/||T2|| : 0.4269
|
||
|
||
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 | | -0.082858 |
|
||
| 5 2 | 1 1 | 15 | | 0.375140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.879982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.078525
|
||
|
||
Printed all double excitations greater than 0.183940
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.260264
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262004 7.129495
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.262004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.261998 7.129321
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -199.038770646801993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.8351 %
|
||
|
||
Double Excitation Contribution : 19.1649 %
|
||
|
||
||T1||/||T2|| : 2.0537
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.891766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.396836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.179817
|
||
|
||
Printed all double excitations greater than 0.087556
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.844256
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2413737758 6.5681145519
|
||
2 0.5921945464 16.1144333305
|
||
3 0.8428092420 22.9340061008
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.059394596371988
|
||
@@ 6 2 -198.708573825738938
|
||
@@ 6 3 -198.457959130148623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1562 % / 3.8693 %
|
||
|
||
||T1||/||T2|| : 4.8828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.969698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.174550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.195933
|
||
|
||
|
||
Printed all double excitations greater than 0.040127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.4105 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9946 % / 68.5949 %
|
||
|
||
||T1||/||T2|| : 0.6455
|
||
|
||
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 | | -0.145772 |
|
||
| 5 2 | 1 1 | 15 | | 0.505068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.795623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
|
||
Printed all single excitations greater than 0.108463
|
||
|
||
|
||
Printed all double excitations greater than 0.168035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6050 % / 1.6794 %
|
||
|
||
||T1||/||T2|| : 6.5403
|
||
|
||
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 | | 0.966805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.074693 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.055845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.197702
|
||
|
||
|
||
Printed all double excitations greater than 0.030228
|
||
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= 0.842809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.241376 6.568165
|
||
2 0.592240 16.115668
|
||
3 0.842803 22.933837
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.457965354114208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9752 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1562 % / 3.8686 %
|
||
|
||
||T1||/||T2|| : 4.8832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.969701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.174530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.195934
|
||
|
||
|
||
Printed all double excitations greater than 0.040124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.4097 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9946 % / 68.5958 %
|
||
|
||
||T1||/||T2|| : 0.6455
|
||
|
||
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 | | -0.145773 |
|
||
| 5 2 | 1 1 | 15 | | 0.505060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.795628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
|
||
Printed all single excitations greater than 0.108461
|
||
|
||
|
||
Printed all double excitations greater than 0.168036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6050 % / 1.6794 %
|
||
|
||
||T1||/||T2|| : 6.5403
|
||
|
||
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 | | 0.966805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.074693 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.055845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.197702
|
||
|
||
|
||
Printed all double excitations greater than 0.030228
|
||
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= 0.592240
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242157 6.589437
|
||
2 0.599842 16.322541
|
||
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= 0.599842
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242141 6.588993
|
||
2 0.599626 16.316652
|
||
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= 0.599626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242141 6.589001
|
||
2 0.599632 16.316814
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.701136463090506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1561 % / 3.7419 %
|
||
|
||
||T1||/||T2|| : 4.9653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.970385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.171069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.196063
|
||
|
||
|
||
Printed all double excitations greater than 0.039487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.1369 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0021 % / 68.8610 %
|
||
|
||
||T1||/||T2|| : 0.6412
|
||
|
||
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 | | -0.148928 |
|
||
| 5 2 | 1 1 | 15 | | 0.501084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.796690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.107957
|
||
|
||
|
||
Printed all double excitations greater than 0.168360
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.242141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243144 6.616273
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.243144
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243144 6.616283
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -199.057624440908285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1563 % / 3.5913 %
|
||
|
||
||T1||/||T2|| : 5.0679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.971193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.166866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.196217
|
||
|
||
|
||
Printed all double excitations greater than 0.038717
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.868454
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2593852882 7.0582327345
|
||
2 0.6738368788 18.3360342038
|
||
3 0.8666661345 23.5831851664
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.041383084030201
|
||
@@ 7 2 -198.626931493390458
|
||
@@ 7 3 -198.434102237734550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.6681 %
|
||
|
||
Double Excitation Contribution : 20.3319 %
|
||
|
||
||T1||/||T2|| : 1.9795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.885220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.410670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.178514
|
||
|
||
Printed all double excitations greater than 0.090182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5802 %
|
||
|
||
Double Excitation Contribution : 84.4198 %
|
||
|
||
||T1||/||T2|| : 0.4296
|
||
|
||
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 | | -0.081700 |
|
||
| 5 3 | 1 1 | 18 | | 0.377706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.879458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
Printed all single excitations greater than 0.078944
|
||
|
||
Printed all double excitations greater than 0.183760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8577 %
|
||
|
||
Double Excitation Contribution : 7.1423 %
|
||
|
||
||T1||/||T2|| : 3.6057
|
||
|
||
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 | | 0.953682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.154064 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.068509 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060985 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.056331 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.057126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.192725
|
||
|
||
Printed all double excitations greater than 0.053450
|
||
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= 0.866666
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.259394 7.058459
|
||
2 0.673891 18.337499
|
||
3 0.866662 23.583071
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.434106449174209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.6720 %
|
||
|
||
Double Excitation Contribution : 20.3280 %
|
||
|
||
||T1||/||T2|| : 1.9797
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.885242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.410622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.178518
|
||
|
||
Printed all double excitations greater than 0.090173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5785 %
|
||
|
||
Double Excitation Contribution : 84.4215 %
|
||
|
||
||T1||/||T2|| : 0.4296
|
||
|
||
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 | | -0.081700 |
|
||
| 5 3 | 1 1 | 18 | | 0.377684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.879468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
Printed all single excitations greater than 0.078939
|
||
|
||
Printed all double excitations greater than 0.183762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8577 %
|
||
|
||
Double Excitation Contribution : 7.1423 %
|
||
|
||
||T1||/||T2|| : 3.6057
|
||
|
||
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 | | 0.953682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.154064 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.068509 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060985 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.056331 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.057126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.192725
|
||
|
||
Printed all double excitations greater than 0.053450
|
||
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= 0.673891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.260289 7.082821
|
||
2 0.679355 18.486183
|
||
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= 0.679355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.260264 7.082136
|
||
2 0.679208 18.482188
|
||
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= 0.679208
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.260264 7.082154
|
||
2 0.679212 18.482297
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.621556421525469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.0795 %
|
||
|
||
Double Excitation Contribution : 19.9205 %
|
||
|
||
||T1||/||T2|| : 2.0050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.887534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.405838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.178974
|
||
|
||
Printed all double excitations greater than 0.089265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.4153 %
|
||
|
||
Double Excitation Contribution : 84.5847 %
|
||
|
||
||T1||/||T2|| : 0.4269
|
||
|
||
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 | | -0.082858 |
|
||
| 5 3 | 1 1 | 18 | | 0.375140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.879982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.078525
|
||
|
||
Printed all double excitations greater than 0.183940
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.260264
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262004 7.129495
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.262004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.261998 7.129321
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -199.038770646801993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.8351 %
|
||
|
||
Double Excitation Contribution : 19.1649 %
|
||
|
||
||T1||/||T2|| : 2.0537
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.891766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.396836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.179817
|
||
|
||
Printed all double excitations greater than 0.087556
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.844256
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2413737758 6.5681145519
|
||
2 0.5921945464 16.1144333305
|
||
3 0.8428092420 22.9340061008
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.059394596372016
|
||
@@ 7 2 -198.708573825738938
|
||
@@ 7 3 -198.457959130148623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1562 % / 3.8693 %
|
||
|
||
||T1||/||T2|| : 4.8828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.969698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.174550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.195933
|
||
|
||
|
||
Printed all double excitations greater than 0.040127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.4105 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9946 % / 68.5949 %
|
||
|
||
||T1||/||T2|| : 0.6455
|
||
|
||
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 | | -0.145772 |
|
||
| 5 3 | 1 1 | 18 | | 0.505068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.795623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
|
||
Printed all single excitations greater than 0.108463
|
||
|
||
|
||
Printed all double excitations greater than 0.168035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6050 % / 1.6794 %
|
||
|
||
||T1||/||T2|| : 6.5403
|
||
|
||
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 | | 0.966805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.074693 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.055845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.197702
|
||
|
||
|
||
Printed all double excitations greater than 0.030228
|
||
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= 0.842809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.241376 6.568165
|
||
2 0.592240 16.115668
|
||
3 0.842803 22.933837
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.457965354114208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9752 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1562 % / 3.8686 %
|
||
|
||
||T1||/||T2|| : 4.8832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.969701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.174530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.195934
|
||
|
||
|
||
Printed all double excitations greater than 0.040124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.4097 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9946 % / 68.5958 %
|
||
|
||
||T1||/||T2|| : 0.6455
|
||
|
||
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 | | -0.145773 |
|
||
| 5 3 | 1 1 | 18 | | 0.505060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.795628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
|
||
Printed all single excitations greater than 0.108461
|
||
|
||
|
||
Printed all double excitations greater than 0.168036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6050 % / 1.6794 %
|
||
|
||
||T1||/||T2|| : 6.5403
|
||
|
||
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 | | 0.966805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.074693 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.055845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.197702
|
||
|
||
|
||
Printed all double excitations greater than 0.030228
|
||
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= 0.592240
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242157 6.589437
|
||
2 0.599842 16.322541
|
||
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= 0.599842
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242141 6.588993
|
||
2 0.599626 16.316652
|
||
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= 0.599626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242141 6.589001
|
||
2 0.599632 16.316814
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.701136463090506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1561 % / 3.7419 %
|
||
|
||
||T1||/||T2|| : 4.9653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.970385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.171069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.196063
|
||
|
||
|
||
Printed all double excitations greater than 0.039487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.1369 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0021 % / 68.8610 %
|
||
|
||
||T1||/||T2|| : 0.6412
|
||
|
||
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 | | -0.148928 |
|
||
| 5 3 | 1 1 | 18 | | 0.501084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.796690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.107957
|
||
|
||
|
||
Printed all double excitations greater than 0.168360
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.242141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243144 6.616273
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.243144
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243144 6.616283
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -199.057624440908285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1563 % / 3.5913 %
|
||
|
||
||T1||/||T2|| : 5.0679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.971193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.166866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.196217
|
||
|
||
|
||
Printed all double excitations greater than 0.038717
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.987487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3764401982 10.2434588646
|
||
2 0.7084863198 19.2788934556
|
||
3 0.9858896460 26.8274219469
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.924328174015159
|
||
@@ 8 2 -198.592282052387020
|
||
@@ 8 3 -198.314878726154262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0626 %
|
||
|
||
Double Excitation Contribution : 99.9374 %
|
||
|
||
||T1||/||T2|| : 0.0250
|
||
|
||
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 | | 0.013943 |
|
||
| 3 6 | 1 1 | 24 | | -0.013943 |
|
||
| 6 3 | 1 1 | 14 | | -0.008928 |
|
||
| 7 2 | 1 1 | 7 | | 0.008928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.697394 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.697394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.005005
|
||
|
||
Printed all double excitations greater than 0.199937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2104 %
|
||
|
||
Double Excitation Contribution : 99.7896 %
|
||
|
||
||T1||/||T2|| : 0.0459
|
||
|
||
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 | | 0.027691 |
|
||
| 3 6 | 1 1 | 24 | | 0.027691 |
|
||
| 6 3 | 1 1 | 14 | | 0.014774 |
|
||
| 7 2 | 1 1 | 7 | | 0.014774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.691269 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.691269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.009174
|
||
|
||
Printed all double excitations greater than 0.199789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8528 %
|
||
|
||
Double Excitation Contribution : 6.1472 %
|
||
|
||
||T1||/||T2|| : 3.9074
|
||
|
||
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 | | -0.678643 |
|
||
| 3 6 | 1 1 | 24 | | 0.678493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.110981 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.111008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.193755
|
||
|
||
Printed all double excitations greater than 0.049587
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.985890
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376483 10.244625
|
||
2 0.708609 19.282237
|
||
3 0.985887 26.827339
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.314881785852720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0626 %
|
||
|
||
Double Excitation Contribution : 99.9374 %
|
||
|
||
||T1||/||T2|| : 0.0250
|
||
|
||
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 | | 0.013945 |
|
||
| 3 6 | 1 1 | 24 | | -0.013945 |
|
||
| 6 3 | 1 1 | 14 | | -0.008928 |
|
||
| 7 2 | 1 1 | 7 | | 0.008928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.697394 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.697394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.005006
|
||
|
||
Printed all double excitations greater than 0.199937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2104 %
|
||
|
||
Double Excitation Contribution : 99.7896 %
|
||
|
||
||T1||/||T2|| : 0.0459
|
||
|
||
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 | | 0.027691 |
|
||
| 3 6 | 1 1 | 24 | | 0.027691 |
|
||
| 6 3 | 1 1 | 14 | | 0.014774 |
|
||
| 7 2 | 1 1 | 7 | | 0.014774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.691269 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.691269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.009174
|
||
|
||
Printed all double excitations greater than 0.199789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8528 %
|
||
|
||
Double Excitation Contribution : 6.1472 %
|
||
|
||
||T1||/||T2|| : 3.9074
|
||
|
||
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 | | -0.678643 |
|
||
| 3 6 | 1 1 | 24 | | 0.678493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.110981 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.111008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.193755
|
||
|
||
Printed all double excitations greater than 0.049587
|
||
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= 0.708609
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.383510 10.435847
|
||
2 0.727934 19.808085
|
||
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= 0.727934
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.383046 10.423202
|
||
2 0.726701 19.774535
|
||
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= 0.726701
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.383075 10.424012
|
||
2 0.726780 19.776693
|
||
|
||
Converged root to diff. -0.000079 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.573988251020154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0652 %
|
||
|
||
Double Excitation Contribution : 99.9348 %
|
||
|
||
||T1||/||T2|| : 0.0255
|
||
|
||
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 | | 0.014306 |
|
||
| 3 6 | 1 1 | 24 | | -0.014306 |
|
||
| 6 3 | 1 1 | 14 | | -0.009057 |
|
||
| 7 2 | 1 1 | 7 | | 0.009057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.697336 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.697336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.005106
|
||
|
||
Printed all double excitations greater than 0.199935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2547 %
|
||
|
||
Double Excitation Contribution : 99.7453 %
|
||
|
||
||T1||/||T2|| : 0.0505
|
||
|
||
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 | | 0.030900 |
|
||
| 3 6 | 1 1 | 24 | | 0.030900 |
|
||
| 6 3 | 1 1 | 14 | | 0.015809 |
|
||
| 7 2 | 1 1 | 7 | | 0.015809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.690110 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.690110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.010094
|
||
|
||
Printed all double excitations greater than 0.199745
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.383075
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390851 10.635583
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.390851
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390685 10.631088
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.390685
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390689 10.631184
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.910079550667575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0680 %
|
||
|
||
Double Excitation Contribution : 99.9320 %
|
||
|
||
||T1||/||T2|| : 0.0261
|
||
|
||
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 | | 0.014695 |
|
||
| 3 6 | 1 1 | 24 | | -0.014695 |
|
||
| 6 3 | 1 1 | 14 | | -0.009205 |
|
||
| 7 2 | 1 1 | 7 | | 0.009205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.697280 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.697280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.005216
|
||
|
||
Printed all double excitations greater than 0.199932
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.961753
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3802172622 10.3462380039
|
||
2 0.6193672633 16.8538405677
|
||
3 0.9605682584 26.1383919388
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.920551110028526
|
||
@@ 8 2 -198.681401108924888
|
||
@@ 8 3 -198.340200113805253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0879 % / 99.6560 %
|
||
|
||
||T1||/||T2|| : 0.0507
|
||
|
||
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 | | -0.028358 |
|
||
| 3 6 | 1 1 | 24 | | -0.028358 |
|
||
| 6 3 | 1 1 | 14 | | 0.017703 |
|
||
| 7 2 | 1 1 | 7 | | 0.017703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.696418 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.696418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.010122
|
||
|
||
|
||
Printed all double excitations greater than 0.199744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1041 % / 99.3861 %
|
||
|
||
||T1||/||T2|| : 0.0716
|
||
|
||
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 | | 0.041221 |
|
||
| 3 6 | 1 1 | 24 | | -0.041221 |
|
||
| 6 3 | 1 1 | 14 | | 0.024747 |
|
||
| 7 2 | 1 1 | 7 | | -0.024747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.690425 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.690425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.014280
|
||
|
||
|
||
Printed all double excitations greater than 0.199490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9749 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5208 % / 1.5043 %
|
||
|
||
||T1||/||T2|| : 6.9556
|
||
|
||
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 | | 0.686868 |
|
||
| 3 6 | 1 1 | 24 | | 0.686865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.054535 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.054536 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.039443 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.039443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.197965
|
||
|
||
|
||
Printed all double excitations greater than 0.028461
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.960568
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.380248 10.347085
|
||
2 0.619460 16.856375
|
||
3 0.960564 26.138281
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.340204199068381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0879 % / 99.6559 %
|
||
|
||
||T1||/||T2|| : 0.0507
|
||
|
||
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 | | -0.028362 |
|
||
| 3 6 | 1 1 | 24 | | -0.028362 |
|
||
| 6 3 | 1 1 | 14 | | 0.017702 |
|
||
| 7 2 | 1 1 | 7 | | 0.017702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.696418 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.696418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.010123
|
||
|
||
|
||
Printed all double excitations greater than 0.199744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1041 % / 99.3861 %
|
||
|
||
||T1||/||T2|| : 0.0716
|
||
|
||
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 | | 0.041221 |
|
||
| 3 6 | 1 1 | 24 | | -0.041221 |
|
||
| 6 3 | 1 1 | 14 | | 0.024747 |
|
||
| 7 2 | 1 1 | 7 | | -0.024747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.690425 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.690425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.014280
|
||
|
||
|
||
Printed all double excitations greater than 0.199490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9749 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5208 % / 1.5043 %
|
||
|
||
||T1||/||T2|| : 6.9556
|
||
|
||
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 | | 0.686868 |
|
||
| 3 6 | 1 1 | 24 | | 0.686865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.054535 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.054536 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.039443 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.039443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.197965
|
||
|
||
|
||
Printed all double excitations greater than 0.028461
|
||
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= 0.619460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.388636 10.575315
|
||
2 0.643418 17.508291
|
||
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= 0.643418
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.388082 10.560256
|
||
2 0.641908 17.467215
|
||
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= 0.641908
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.388117 10.561204
|
||
2 0.642004 17.469809
|
||
|
||
Converged root to diff. -0.000095 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.658764701928277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2685 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0872 % / 99.6443 %
|
||
|
||
||T1||/||T2|| : 0.0519
|
||
|
||
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 | | -0.029229 |
|
||
| 3 6 | 1 1 | 24 | | -0.029229 |
|
||
| 6 3 | 1 1 | 14 | | 0.018006 |
|
||
| 7 2 | 1 1 | 7 | | 0.018006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.696321 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.696321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.010364
|
||
|
||
|
||
Printed all double excitations greater than 0.199731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1039 % / 99.2729 %
|
||
|
||
||T1||/||T2|| : 0.0792
|
||
|
||
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 | | 0.046438 |
|
||
| 3 6 | 1 1 | 24 | | -0.046438 |
|
||
| 6 3 | 1 1 | 14 | | 0.026720 |
|
||
| 7 2 | 1 1 | 7 | | -0.026720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.688811 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.688811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.015788
|
||
|
||
|
||
Printed all double excitations greater than 0.199376
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.388117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393735 10.714063
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.393735
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393616 10.710844
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.393616
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393619 10.710912
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.907149591426531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2768 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0868 % / 99.6365 %
|
||
|
||
||T1||/||T2|| : 0.0527
|
||
|
||
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 | | -0.029781 |
|
||
| 3 6 | 1 1 | 24 | | -0.029781 |
|
||
| 6 3 | 1 1 | 14 | | 0.018227 |
|
||
| 7 2 | 1 1 | 7 | | 0.018227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.696263 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.696263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.010522
|
||
|
||
|
||
Printed all double excitations greater than 0.199723
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.7504609093
|
||
Total MP2 energy: -199.2781556115
|
||
Total CC2 energy: -199.2862339003
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9782247 | 26.61885 | 214695.510 | 91.05 |
|
||
| ^1Ag | 2 | 1.0840339 | 29.49806 | 237917.930 | 95.91 |
|
||
| ^1Ag | 3 | 1.1092038 | 30.18297 | 243442.089 | 91.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8912167 | 24.25124 | 195599.465 | 98.69 |
|
||
| ^3Ag | 2 | 1.0047579 | 27.34085 | 220518.874 | 99.18 |
|
||
| ^3Ag | 3 | 1.0583894 | 28.80024 | 232289.622 | 98.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1696044 | 4.61517 | 37223.860 | 95.49 |
|
||
| ^1B3u | 2 | 0.9332909 | 25.39614 | 204833.674 | 93.79 |
|
||
| ^1B3u | 3 | 0.9792771 | 26.64749 | 214926.488 | 93.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1230900 | 3.34945 | 27015.124 | 98.76 |
|
||
| ^3B3u | 2 | 0.9085154 | 24.72196 | 199396.087 | 98.44 |
|
||
| ^3B3u | 3 | 0.9576079 | 26.05784 | 210170.631 | 96.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1696044 | 4.61517 | 37223.860 | 95.49 |
|
||
| ^1B2u | 2 | 0.9332909 | 25.39614 | 204833.674 | 93.79 |
|
||
| ^1B2u | 3 | 0.9792771 | 26.64749 | 214926.488 | 93.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1230900 | 3.34945 | 27015.124 | 98.76 |
|
||
| ^3B2u | 2 | 0.9085154 | 24.72196 | 199396.087 | 98.44 |
|
||
| ^3B2u | 3 | 0.9576079 | 26.05784 | 210170.631 | 96.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0919135 | 29.71248 | 239647.317 | 95.43 |
|
||
| ^1B1g | 2 | 1.0947883 | 29.79071 | 240278.266 | 94.30 |
|
||
| ^1B1g | 3 | 1.1204436 | 30.48882 | 245908.945 | 93.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0583848 | 28.80011 | 232288.605 | 98.86 |
|
||
| ^3B1g | 2 | 1.0920624 | 29.71653 | 239679.992 | 98.10 |
|
||
| ^3B1g | 3 | 1.1139173 | 30.31123 | 244476.595 | 96.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5614059 | 15.27663 | 123214.348 | 96.87 |
|
||
| ^1B1u | 2 | 0.9758828 | 26.55512 | 214181.518 | 94.87 |
|
||
| ^1B1u | 3 | 1.0402857 | 28.30761 | 228316.308 | 93.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2567204 | 6.98572 | 56343.609 | 99.53 |
|
||
| ^3B1u | 2 | 0.9153166 | 24.90703 | 200888.765 | 98.57 |
|
||
| ^3B1u | 3 | 0.9521548 | 25.90945 | 208973.823 | 98.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2929723 | 7.97218 | 64299.992 | 94.05 |
|
||
| ^1B2g | 2 | 0.8533620 | 23.22116 | 187291.313 | 94.47 |
|
||
| ^1B2g | 3 | 1.0509216 | 28.59703 | 230650.630 | 93.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2574956 | 7.00681 | 56513.741 | 98.55 |
|
||
| ^3B2g | 2 | 0.8327445 | 22.66013 | 182766.301 | 98.02 |
|
||
| ^3B2g | 3 | 1.0361316 | 28.19457 | 227404.595 | 97.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2929723 | 7.97218 | 64299.992 | 94.05 |
|
||
| ^1B3g | 2 | 0.8533620 | 23.22116 | 187291.313 | 94.47 |
|
||
| ^1B3g | 3 | 1.0509216 | 28.59703 | 230650.630 | 93.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2574956 | 7.00681 | 56513.741 | 98.55 |
|
||
| ^3B3g | 2 | 0.8327445 | 22.66013 | 182766.301 | 98.02 |
|
||
| ^3B3g | 3 | 1.0361316 | 28.19457 | 227404.595 | 97.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9747557 | 26.52445 | 213934.145 | 95.07 |
|
||
| ^1Au | 2 | 0.9758836 | 26.55514 | 214181.692 | 94.87 |
|
||
| ^1Au | 3 | 1.2370965 | 33.66311 | 271511.300 | 93.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9521551 | 25.90946 | 208973.881 | 98.20 |
|
||
| ^3Au | 2 | 0.9752519 | 26.53795 | 214043.053 | 97.93 |
|
||
| ^3Au | 3 | 1.2219312 | 33.25044 | 268182.905 | 96.92 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.3080091718
|
||
2 ^1Ag -198.2022000363
|
||
3 ^1Ag -198.1770301162
|
||
1 ^3Ag -198.3950171552
|
||
2 ^3Ag -198.2814759700
|
||
3 ^3Ag -198.2278444972
|
||
1 ^1B3u -199.1166295117
|
||
2 ^1B3u -198.3529430015
|
||
3 ^1B3u -198.3069567575
|
||
1 ^3B3u -199.1631439386
|
||
2 ^3B3u -198.3777184718
|
||
3 ^3B3u -198.3286260342
|
||
1 ^1B2u -199.1166295117
|
||
2 ^1B2u -198.3529430015
|
||
3 ^1B2u -198.3069567575
|
||
1 ^3B2u -199.1631439386
|
||
2 ^3B2u -198.3777184718
|
||
3 ^3B2u -198.3286260342
|
||
1 ^1B1g -198.1943203735
|
||
2 ^1B1g -198.1914455557
|
||
3 ^1B1g -198.1657902966
|
||
1 ^3B1g -198.2278491317
|
||
2 ^3B1g -198.1941714937
|
||
3 ^3B1g -198.1723165623
|
||
1 ^1B1u -198.7248280169
|
||
2 ^1B1u -198.3103510893
|
||
3 ^1B1u -198.2459482474
|
||
1 ^3B1u -199.0295135248
|
||
2 ^3B1u -198.3709173281
|
||
3 ^3B1u -198.3340790930
|
||
1 ^1B2g -198.9932615773
|
||
2 ^1B2g -198.4328718811
|
||
3 ^1B2g -198.2353122938
|
||
1 ^3B2g -199.0287383467
|
||
2 ^3B2g -198.4534893537
|
||
3 ^3B2g -198.2501023158
|
||
1 ^1B3g -198.9932615773
|
||
2 ^1B3g -198.4328718811
|
||
3 ^1B3g -198.2353122938
|
||
1 ^3B3g -199.0287383467
|
||
2 ^3B3g -198.4534893537
|
||
3 ^3B3g -198.2501023158
|
||
1 ^1Au -198.3114782066
|
||
2 ^1Au -198.3103502984
|
||
3 ^1Au -198.0491373790
|
||
1 ^3Au -198.3340788328
|
||
2 ^3Au -198.3109819851
|
||
3 ^3Au -198.0643026644
|
||
|
||
|
||
Total SCF energy: -198.7504609093
|
||
Total RSTAR energy: -199.2862339003
|
||
Total CCSD energy: -199.2817237485
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.4952032 | 13.47516 | 108684.536 | 0.45 |
|
||
| ^1Ag | 2 | 0.8743479 | 23.79222 | 191897.190 | 57.40 |
|
||
| ^1Ag | 3 | 1.0427924 | 28.37583 | 228866.486 | 70.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8792376 | 23.92527 | 192970.349 | 98.10 |
|
||
| ^3Ag | 2 | 0.9980373 | 27.15798 | 219043.861 | 98.96 |
|
||
| ^3Ag | 3 | 1.0546505 | 28.69850 | 231469.022 | 98.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1648594 | 4.48605 | 36182.463 | 93.18 |
|
||
| ^1B3u | 2 | 0.9170807 | 24.95504 | 201275.947 | 13.58 |
|
||
| ^1B3u | 3 | 0.9464793 | 25.75501 | 207728.194 | 93.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1196684 | 3.25634 | 26264.167 | 98.47 |
|
||
| ^3B3u | 2 | 0.8625899 | 23.47226 | 189316.589 | 16.53 |
|
||
| ^3B3u | 3 | 0.9099251 | 24.76032 | 199705.469 | 98.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1648594 | 4.48605 | 36182.463 | 93.18 |
|
||
| ^1B2u | 2 | 0.9170807 | 24.95504 | 201275.947 | 13.58 |
|
||
| ^1B2u | 3 | 0.9464793 | 25.75501 | 207728.194 | 93.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1196684 | 3.25634 | 26264.167 | 98.47 |
|
||
| ^3B2u | 2 | 0.8625899 | 23.47226 | 189316.589 | 16.53 |
|
||
| ^3B2u | 3 | 0.9099251 | 24.76032 | 199705.469 | 98.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4887217 | 13.29880 | 107262.023 | 0.09 |
|
||
| ^1B1g | 2 | 1.0090764 | 27.45837 | 221466.670 | 4.09 |
|
||
| ^1B1g | 3 | 1.0920858 | 29.71717 | 239685.128 | 95.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.4771356 | 12.98352 | 104719.158 | 0.34 |
|
||
| ^3B1g | 2 | 0.9323054 | 25.36932 | 204617.388 | 5.42 |
|
||
| ^3B1g | 3 | 1.0546482 | 28.69844 | 231468.533 | 98.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5582079 | 15.18961 | 122512.480 | 95.03 |
|
||
| ^1B1u | 2 | 0.9647125 | 26.25116 | 211729.928 | 27.12 |
|
||
| ^1B1u | 3 | 0.9840935 | 26.77855 | 215983.558 | 19.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2425627 | 6.60047 | 53236.362 | 99.46 |
|
||
| ^3B1u | 2 | 0.5257890 | 14.30745 | 115397.348 | 0.48 |
|
||
| ^3B1u | 3 | 0.5278487 | 14.36350 | 115849.409 | 0.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2747985 | 7.47765 | 60311.306 | 87.74 |
|
||
| ^1B2g | 2 | 0.8126966 | 22.11460 | 178366.282 | 11.44 |
|
||
| ^1B2g | 3 | 0.8684542 | 23.63184 | 190603.656 | 94.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2493752 | 6.78585 | 54731.540 | 97.68 |
|
||
| ^3B2g | 2 | 0.7392672 | 20.11649 | 162250.405 | 23.23 |
|
||
| ^3B2g | 3 | 0.8442563 | 22.97338 | 185292.836 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2747985 | 7.47765 | 60311.306 | 87.74 |
|
||
| ^1B3g | 2 | 0.8126966 | 22.11460 | 178366.282 | 11.44 |
|
||
| ^1B3g | 3 | 0.8684542 | 23.63184 | 190603.656 | 94.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2493752 | 6.78585 | 54731.540 | 97.68 |
|
||
| ^3B3g | 2 | 0.7392672 | 20.11649 | 162250.405 | 23.23 |
|
||
| ^3B3g | 3 | 0.8442563 | 22.97338 | 185292.836 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5230851 | 14.23387 | 114803.908 | 0.12 |
|
||
| ^1Au | 2 | 0.9647128 | 26.25117 | 211729.979 | 27.12 |
|
||
| ^1Au | 3 | 0.9874872 | 26.87089 | 216728.388 | 95.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5257886 | 14.30743 | 115397.247 | 0.48 |
|
||
| ^3Au | 2 | 0.8831958 | 24.03298 | 193839.066 | 8.54 |
|
||
| ^3Au | 3 | 0.9617531 | 26.17063 | 211080.404 | 98.58 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.7865205599
|
||
2 ^1Ag -198.4073758106
|
||
3 ^1Ag -198.2389312998
|
||
1 ^3Ag -198.4024861352
|
||
2 ^3Ag -198.2836864723
|
||
3 ^3Ag -198.2270732756
|
||
1 ^1B3u -199.1168643138
|
||
2 ^1B3u -198.3646430481
|
||
3 ^1B3u -198.3352444481
|
||
1 ^3B3u -199.1620553967
|
||
2 ^3B3u -198.4191338902
|
||
3 ^3B3u -198.3717986697
|
||
1 ^1B2u -199.1168643138
|
||
2 ^1B2u -198.3646430481
|
||
3 ^1B2u -198.3352444481
|
||
1 ^3B2u -199.1620553967
|
||
2 ^3B2u -198.4191338902
|
||
3 ^3B2u -198.3717986697
|
||
1 ^1B1g -198.7930020080
|
||
2 ^1B1g -198.2726473451
|
||
3 ^1B1g -198.1896379399
|
||
1 ^3B1g -198.8045881543
|
||
2 ^3B1g -198.3494183231
|
||
3 ^3B1g -198.2270755032
|
||
1 ^1B1u -198.7235158101
|
||
2 ^1B1u -198.3170112047
|
||
3 ^1B1u -198.2976302410
|
||
1 ^3B1u -199.0391610319
|
||
2 ^3B1u -198.7559347374
|
||
3 ^3B1u -198.7538749993
|
||
1 ^1B2g -199.0069252149
|
||
2 ^1B2g -198.4690271617
|
||
3 ^1B2g -198.4132695841
|
||
1 ^3B2g -199.0323485018
|
||
2 ^3B2g -198.5424565009
|
||
3 ^3B2g -198.4374674583
|
||
1 ^1B3g -199.0069252149
|
||
2 ^1B3g -198.4690271617
|
||
3 ^1B3g -198.4132695841
|
||
1 ^3B3g -199.0323485018
|
||
2 ^3B3g -198.5424565009
|
||
3 ^3B3g -198.4374674583
|
||
1 ^1Au -198.7586386506
|
||
2 ^1Au -198.3170109709
|
||
3 ^1Au -198.2942365437
|
||
1 ^3Au -198.7559351982
|
||
2 ^3Au -198.3985279710
|
||
3 ^3Au -198.3199706552
|
||
|
||
|
||
Total SCF energy: -198.7504609093
|
||
Total RSTAR energy: -199.2817237485
|
||
Total CC3 energy: -199.3007683722
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3481489 | 9.47361 | 76409.845 | 0.11 |
|
||
| ^1Ag | 2 | 0.3591021 | 9.77166 | 78813.791 | 0.28 |
|
||
| ^1Ag | 3 | 0.7617439 | 20.72810 | 167183.451 | 26.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8756401 | 23.82738 | 192180.776 | 97.50 |
|
||
| ^3Ag | 2 | 0.9966880 | 27.12126 | 218747.735 | 98.50 |
|
||
| ^3Ag | 3 | 1.0521678 | 28.63094 | 230924.137 | 98.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1618678 | 4.40465 | 35525.867 | 90.90 |
|
||
| ^1B3u | 2 | 0.7755245 | 21.10309 | 170207.948 | 6.12 |
|
||
| ^1B3u | 3 | 0.9411400 | 25.60972 | 206556.353 | 92.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1194114 | 3.24935 | 26207.773 | 98.04 |
|
||
| ^3B3u | 2 | 0.7190035 | 19.56508 | 157803.021 | 12.69 |
|
||
| ^3B3u | 3 | 0.9062645 | 24.66071 | 198902.057 | 97.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1618678 | 4.40465 | 35525.867 | 90.90 |
|
||
| ^1B2u | 2 | 0.7755245 | 21.10309 | 170207.948 | 6.12 |
|
||
| ^1B2u | 3 | 0.9411400 | 25.60972 | 206556.353 | 92.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1194114 | 3.24935 | 26207.773 | 98.04 |
|
||
| ^3B2u | 2 | 0.7190035 | 19.56508 | 157803.021 | 12.69 |
|
||
| ^3B2u | 3 | 0.9062645 | 24.66071 | 198902.057 | 97.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3481482 | 9.47359 | 76409.700 | 0.05 |
|
||
| ^1B1g | 2 | 0.7756723 | 21.10712 | 170240.382 | 0.24 |
|
||
| ^1B1g | 3 | 1.0841719 | 29.50182 | 237948.217 | 15.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3315508 | 9.02196 | 72766.999 | 0.21 |
|
||
| ^3B1g | 2 | 0.7037796 | 19.15082 | 154461.762 | 0.67 |
|
||
| ^3B1g | 3 | 1.0521678 | 28.63094 | 230924.132 | 98.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5448530 | 14.82620 | 119581.401 | 93.59 |
|
||
| ^1B1u | 2 | 0.7267759 | 19.77658 | 159508.877 | 0.25 |
|
||
| ^1B1u | 3 | 0.7832407 | 21.31306 | 171901.461 | 5.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2476364 | 6.73853 | 54349.908 | 99.40 |
|
||
| ^3B1u | 2 | 0.3936193 | 10.71093 | 86389.458 | 0.28 |
|
||
| ^3B1u | 3 | 0.3960440 | 10.77691 | 86921.621 | 0.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2619977 | 7.12932 | 57501.854 | 80.84 |
|
||
| ^1B2g | 2 | 0.6792120 | 18.48230 | 149069.791 | 15.42 |
|
||
| ^1B2g | 3 | 0.8666619 | 23.58307 | 190210.304 | 92.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2431439 | 6.61628 | 53363.924 | 96.25 |
|
||
| ^3B2g | 2 | 0.5996319 | 16.31681 | 131603.991 | 29.14 |
|
||
| ^3B2g | 3 | 0.8428030 | 22.93384 | 184973.880 | 97.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2619977 | 7.12932 | 57501.854 | 80.84 |
|
||
| ^1B3g | 2 | 0.6792120 | 18.48230 | 149069.791 | 15.42 |
|
||
| ^1B3g | 3 | 0.8666619 | 23.58307 | 190210.304 | 92.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2431439 | 6.61628 | 53363.924 | 96.25 |
|
||
| ^3B3g | 2 | 0.5996319 | 16.31681 | 131603.991 | 29.14 |
|
||
| ^3B3g | 3 | 0.8428030 | 22.93384 | 184973.880 | 97.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3906888 | 10.63118 | 85746.284 | 0.07 |
|
||
| ^1Au | 2 | 0.7267801 | 19.77669 | 159509.798 | 0.25 |
|
||
| ^1Au | 3 | 0.9858866 | 26.82734 | 216377.093 | 93.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3936188 | 10.71091 | 86389.336 | 0.28 |
|
||
| ^3Au | 2 | 0.6420037 | 17.46981 | 140903.518 | 0.62 |
|
||
| ^3Au | 3 | 0.9605642 | 26.13828 | 210819.466 | 97.97 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.9526194973
|
||
2 ^1Ag -198.9416663156
|
||
3 ^1Ag -198.5390245132
|
||
1 ^3Ag -198.4251283199
|
||
2 ^3Ag -198.3040803443
|
||
3 ^3Ag -198.2486005763
|
||
1 ^1B3u -199.1389006091
|
||
2 ^1B3u -198.5252438915
|
||
3 ^1B3u -198.3596283684
|
||
1 ^3B3u -199.1813569721
|
||
2 ^3B3u -198.5817648982
|
||
3 ^3B3u -198.3945039115
|
||
1 ^1B2u -199.1389006091
|
||
2 ^1B2u -198.5252438915
|
||
3 ^1B2u -198.3596283684
|
||
1 ^3B2u -199.1813569721
|
||
2 ^3B2u -198.5817648982
|
||
3 ^3B2u -198.3945039115
|
||
1 ^1B1g -198.9526201588
|
||
2 ^1B1g -198.5250961110
|
||
3 ^1B1g -198.2165965118
|
||
1 ^3B1g -198.9692175255
|
||
2 ^3B1g -198.5969887952
|
||
3 ^3B1g -198.2486006005
|
||
1 ^1B1u -198.7559154125
|
||
2 ^1B1u -198.5739924460
|
||
3 ^1B1u -198.5175276797
|
||
1 ^3B1u -199.0531319679
|
||
2 ^3B1u -198.9071490353
|
||
3 ^3B1u -198.9047243236
|
||
1 ^1B2g -199.0387706468
|
||
2 ^1B2g -198.6215564215
|
||
3 ^1B2g -198.4341064492
|
||
1 ^3B2g -199.0576244409
|
||
2 ^3B2g -198.7011364631
|
||
3 ^3B2g -198.4579653541
|
||
1 ^1B3g -199.0387706468
|
||
2 ^1B3g -198.6215564215
|
||
3 ^1B3g -198.4341064492
|
||
1 ^3B3g -199.0576244409
|
||
2 ^3B3g -198.7011364631
|
||
3 ^3B3g -198.4579653541
|
||
1 ^1Au -198.9100795507
|
||
2 ^1Au -198.5739882510
|
||
3 ^1Au -198.3148817859
|
||
1 ^3Au -198.9071495914
|
||
2 ^3Au -198.6587647019
|
||
3 ^3Au -198.3402041991
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 9632.376 2384.969
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:38:46 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 hours 40 minutes 33 seconds
|
||
Total wall time used in DALTON: 39 minutes 45 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:38:46 2019
|
||
Host name : nazare020.cluster
|