16315 lines
682 KiB
Plaintext
16315 lines
682 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 09:56:26 2019
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Host name : nazare070.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/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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|
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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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|
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 1.100
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||
|
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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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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|
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.55000000 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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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
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* Direct product table
|
||
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000
|
||
|
||
|
||
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: 0.582095 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 0.582095
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 3.218657 0.000000 1.000000 0.000000
|
||
IC 3.218657 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 157015.48 MHz ( 5.237473 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 73.636363636364 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F pz 11 - 12
|
||
5 F pz 17 - 18
|
||
6 F dxx 19 + 20
|
||
7 F dyy 25 + 26
|
||
8 F dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 F px 7 + 8
|
||
10 F px 13 + 14
|
||
11 F dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 F py 9 + 10
|
||
13 F py 15 + 16
|
||
14 F dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 F dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 F s 1 - 2
|
||
17 F s 3 - 4
|
||
18 F s 5 - 6
|
||
19 F pz 11 + 12
|
||
20 F pz 17 + 18
|
||
21 F dxx 19 - 20
|
||
22 F dyy 25 - 26
|
||
23 F dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 F px 7 - 8
|
||
25 F px 13 - 14
|
||
26 F dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 F py 9 - 10
|
||
28 F py 15 - 16
|
||
29 F dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 F dxy 21 - 22
|
||
|
||
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: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.03 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
|
||
-26.697100 -2.324710 -0.502269
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-1.035475
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-1.035475
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.497319 -1.208242 -0.140761
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.424525
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.424525
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:56:26 2019
|
||
Host name : nazare070.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 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** 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 -191.898475340 7.56D+00 -1.92D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.912606
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -193.648928794 1.94D+00 -1.75D+00 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.899051
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -193.806701117 7.72D-01 -1.58D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.920864
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -193.825826252 8.34D-02 -1.91D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.914868
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -193.826359185 1.42D-02 -5.33D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.915000
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -193.826370234 8.71D-04 -1.10D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.914935
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -193.826370274 1.64D-04 -3.96D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.914939
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -193.826370275 7.95D-06 -8.20D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.914938
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -193.826370275 5.53D-07 -3.30D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -193.826370274606 5.53D-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 -26.71646244 -3.17150291 -1.21964654 1.05743754 1.48107648
|
||
3.03158677 5.00915409 7.54953623
|
||
|
||
2 B3u -1.69557403 0.98467574 4.06129937
|
||
|
||
3 B2u -1.69557403 0.98467574 4.06129937
|
||
|
||
4 B1g 3.03158677
|
||
|
||
5 B1u -26.62906293 -1.19855929 0.85666390 2.76173870 3.56085183
|
||
4.68801702 8.95782097 10.33880750
|
||
|
||
6 B2g -0.11502287 1.59474994 6.38712621
|
||
|
||
7 B3g -0.11502287 1.59474994 6.38712621
|
||
|
||
8 Au 4.68801702
|
||
|
||
E(LUMO) : 0.85666390 au (symmetry 5)
|
||
- E(HOMO) : -0.11502287 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 0.97168678 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.026 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -193.826370274606
|
||
@ Nuclear repulsion: 73.636363636364
|
||
@ Electronic energy: -267.462733910970
|
||
|
||
@ Final gradient norm: 0.000000552620
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:56:26 2019
|
||
Host name : nazare070.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 0.7029 -0.0963 0.0422 -0.0894 0.3246 0.0000 -0.4635
|
||
2 F :s 0.0029 0.5708 0.3427 -0.3264 1.4187 0.0000 -0.9100
|
||
3 F :s 0.0011 -0.2175 0.1390 -0.0142 -1.8116 -0.0000 0.9184
|
||
4 F :pz -0.0107 -0.4974 0.6872 0.4102 0.4358 0.0000 0.0831
|
||
5 F :pz 0.0059 0.2247 -0.1957 -1.5118 -0.1716 0.0000 -0.7842
|
||
6 F :dxx -0.0020 -0.0156 0.0140 0.0023 0.0897 -0.3020 -0.3542
|
||
7 F :dyy -0.0020 -0.0156 0.0140 0.0023 0.0897 0.3020 -0.3542
|
||
8 F :dzz 0.0017 0.0421 -0.0400 -0.0117 0.1480 -0.0000 0.4574
|
||
|
||
Orbital 8
|
||
1 F :s 0.8577
|
||
2 F :s 4.1273
|
||
3 F :s -1.8063
|
||
4 F :pz 0.1467
|
||
5 F :pz 0.0603
|
||
6 F :dxx -0.4737
|
||
7 F :dyy -0.4737
|
||
8 F :dzz -0.9516
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7435 -0.6537 0.5457
|
||
2 F :px -0.2338 0.9067 -0.3712
|
||
3 F :dxz -0.0553 0.0642 0.6490
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7435 -0.6537 0.5457
|
||
2 F :py -0.2338 0.9067 -0.3712
|
||
3 F :dyz -0.0553 0.0642 0.6490
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.6040
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7166 -0.0093 -0.0750 -0.5392 -0.3184 -0.0000 0.6393
|
||
2 F :s 0.0283 0.5868 0.1098 -1.8714 -1.5619 -0.0000 3.7080
|
||
3 F :s -0.0119 0.3085 7.8646 11.5923 8.1924 0.0000 4.6609
|
||
4 F :pz -0.0183 0.3925 0.1359 -0.9309 0.2994 -0.0000 -1.2780
|
||
5 F :pz 0.0077 -0.1336 -3.2890 -2.6427 -2.4547 -0.0000 -1.2847
|
||
6 F :dxx -0.0016 0.0073 -0.0240 -0.0149 -0.2238 -0.4457 -0.7781
|
||
7 F :dyy -0.0016 0.0073 -0.0240 -0.0149 -0.2238 0.4457 -0.7781
|
||
8 F :dzz 0.0014 -0.0127 -0.0102 -0.1506 0.2573 0.0000 -0.2685
|
||
|
||
Orbital 8
|
||
1 F :s -1.6121
|
||
2 F :s -4.4881
|
||
3 F :s 7.4803
|
||
4 F :pz 3.0184
|
||
5 F :pz -2.6806
|
||
6 F :dxx -0.1096
|
||
7 F :dyy -0.1096
|
||
8 F :dzz -0.8853
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7859 -0.9684 1.4577
|
||
2 F :px 0.5126 2.0302 -0.1544
|
||
3 F :dxz 0.0273 -0.1289 -1.4407
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7859 -0.9684 1.4577
|
||
2 F :py 0.5126 2.0302 -0.1544
|
||
3 F :dyz 0.0273 -0.1289 -1.4407
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.8914
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:56:26 2019
|
||
Host name : nazare070.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| 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 -26.7165
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.6291
|
||
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 : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -194.1413353194452043
|
||
Iter. 1: Coupled cluster CC2 energy : -194.1412588472907714
|
||
Iter. 2: Coupled cluster CC2 energy : -194.1422169682434173
|
||
Iter. 3: Coupled cluster CC2 energy : -194.1423064919679291
|
||
Iter. 4: Coupled cluster CC2 energy : -194.1423031045984828
|
||
Iter. 5: Coupled cluster CC2 energy : -194.1423031800952970
|
||
Iter. 6: Coupled cluster CC2 energy : -194.1423031867039128
|
||
|
||
CC2 energy converged to within 0.10D-07 is -194.142303186704
|
||
Final 2-norm of the CC vector function: 5.42534133D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -193.8263702746
|
||
|
||
Total MP2 energy: -194.1413353194
|
||
|
||
Total CC2 energy: -194.1423031867
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no.619
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2071805201 32.8490529444
|
||
2 1.3944752024 37.9456005030
|
||
3 1.6073948391 43.7394385442
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -192.935122666562279
|
||
@@ 1 2 -192.747827984333895
|
||
@@ 1 3 -192.534908347592761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2656 %
|
||
|
||
Double Excitation Contribution : 0.7344 %
|
||
|
||
||T1||/||T2|| : 11.6262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.703899 |
|
||
| 7 7 | 1 1 | 23 | | -0.703899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | 216 | 0.003792 |
|
||
| 6 1 6 1 | 1 2 1 2 | 21 7 | 217 | 0.005188 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | 259 | -0.003792 |
|
||
| 7 1 7 1 | 1 2 1 2 | 23 7 | 260 | -0.005188 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | 221 | -0.005147 |
|
||
| 6 2 6 2 | 2 1 1 1 | 22 11 | 242 | -0.004943 |
|
||
| 7 2 7 2 | 2 1 1 1 | 24 11 | 287 | 0.004394 |
|
||
| 6 3 6 3 | 2 1 1 1 | 22 13 | 244 | -0.004394 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | 266 | 0.005147 |
|
||
| 7 3 7 3 | 2 1 1 1 | 24 13 | 289 | 0.004943 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.007127 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.007125 |
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.013434 |
|
||
| 6 6 6 6 | 2 1 1 1 | 22 21 | 252 | -0.008045 |
|
||
| 7 6 7 6 | 2 1 1 1 | 24 21 | 297 | 0.005076 |
|
||
| 7 6 7 6 | 1 2 1 1 | 23 22 | 275 | -0.005076 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.013433 |
|
||
| 7 7 7 7 | 2 1 1 1 | 24 23 | 299 | 0.008045 |
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | 358 | 0.004364 |
|
||
| 6 2 5 1 | 1 2 1 2 | 11 4 | 359 | 0.008347 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | 381 | 0.005909 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | 382 | 0.004511 |
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | 360 | 0.003757 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | 362 | -0.008543 |
|
||
| 5 1 6 2 | 1 3 1 1 | 13 7 | 385 | -0.005082 |
|
||
| 5 1 6 2 | 3 3 1 1 | 15 7 | 412 | 0.005238 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | 365 | 0.008632 |
|
||
| 5 4 6 3 | 1 1 1 1 | 13 10 | 388 | 0.005018 |
|
||
| 5 4 6 3 | 3 1 1 1 | 15 10 | 415 | -0.005165 |
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 366 | -0.005077 |
|
||
| 6 6 5 5 | 2 1 1 1 | 12 11 | 377 | -0.003444 |
|
||
| 5 6 6 5 | 1 1 1 1 | 13 11 | 389 | 0.003536 |
|
||
| 5 6 6 5 | 2 1 1 1 | 14 11 | 402 | 0.004587 |
|
||
| 5 6 6 5 | 4 1 1 1 | 16 11 | 431 | -0.006205 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | 482 | 0.010263 |
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.003456 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.003435 |
|
||
| 5 5 6 6 | 3 1 1 1 | 15 13 | 418 | -0.005772 |
|
||
| 5 5 6 6 | 4 1 1 1 | 16 13 | 433 | -0.006592 |
|
||
| 5 5 6 6 | 3 3 1 1 | 15 15 | 420 | 0.004179 |
|
||
| 5 5 6 6 | 4 3 1 1 | 16 15 | 435 | 0.006192 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | 548 | -0.004365 |
|
||
| 7 3 5 1 | 1 2 1 2 | 11 4 | 549 | -0.008347 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | 584 | -0.005908 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | 585 | -0.004511 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | 550 | -0.008632 |
|
||
| 5 4 7 2 | 1 1 1 1 | 14 5 | 586 | -0.005018 |
|
||
| 5 4 7 2 | 3 1 1 1 | 16 5 | 615 | 0.005165 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | 551 | -0.003757 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | 553 | -0.008543 |
|
||
| 5 1 7 3 | 1 3 1 1 | 14 8 | 589 | -0.005082 |
|
||
| 5 1 7 3 | 3 3 1 1 | 16 8 | 618 | 0.005238 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 556 | 0.005077 |
|
||
| 7 7 5 5 | 2 1 1 1 | 12 11 | 567 | 0.003444 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | 579 | -0.010263 |
|
||
| 5 7 7 5 | 1 1 1 1 | 14 11 | 592 | -0.003536 |
|
||
| 5 7 7 5 | 2 1 1 1 | 15 11 | 606 | -0.004587 |
|
||
| 5 7 7 5 | 4 1 1 1 | 17 11 | 637 | -0.006205 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.003455 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.003435 |
|
||
| 5 5 7 7 | 3 1 1 1 | 16 14 | 624 | 0.005772 |
|
||
| 5 5 7 7 | 4 1 1 1 | 17 14 | 640 | -0.006592 |
|
||
| 5 5 7 7 | 3 3 1 1 | 16 16 | 626 | -0.004179 |
|
||
| 5 5 7 7 | 4 3 1 1 | 17 16 | 642 | 0.006192 |
|
||
| 7 4 6 1 | 1 1 1 1 | 8 1 | 709 | -0.004612 |
|
||
| 7 4 6 1 | 1 1 1 2 | 8 2 | 710 | -0.004960 |
|
||
| 6 4 7 1 | 1 1 1 1 | 10 1 | 726 | 0.004612 |
|
||
| 6 4 7 1 | 1 1 1 2 | 10 2 | 727 | 0.004960 |
|
||
| 7 8 6 5 | 1 1 1 1 | 8 7 | 715 | -0.005746 |
|
||
| 6 8 7 5 | 1 1 1 1 | 10 7 | 732 | 0.005746 |
|
||
| 6 5 2 1 | 1 3 1 1 | 13 3 | 827 | -0.007606 |
|
||
| 6 5 2 1 | 1 5 1 1 | 13 5 | 829 | 0.003699 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.006055 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | 832 | -0.007197 |
|
||
| 7 5 3 1 | 1 3 1 1 | 15 3 | 854 | 0.007606 |
|
||
| 7 5 3 1 | 1 5 1 1 | 15 5 | 856 | -0.003699 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.006055 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | 859 | 0.007197 |
|
||
| 2 5 6 1 | 1 3 1 1 | 22 3 | 980 | 0.005207 |
|
||
| 2 5 6 1 | 1 2 1 2 | 22 8 | 985 | 0.004866 |
|
||
| 2 5 6 1 | 2 2 1 2 | 23 8 | 1007 | -0.004200 |
|
||
| 2 5 6 1 | 1 3 1 2 | 22 9 | 986 | -0.003592 |
|
||
| 3 5 7 1 | 1 3 1 1 | 24 3 | 1025 | -0.005207 |
|
||
| 3 5 7 1 | 1 2 1 2 | 24 8 | 1030 | -0.004866 |
|
||
| 3 5 7 1 | 2 2 1 2 | 25 8 | 1054 | 0.004200 |
|
||
| 3 5 7 1 | 1 3 1 2 | 24 9 | 1031 | 0.003592 |
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 837 | -0.014351 |
|
||
| 1 6 5 2 | 2 1 1 1 | 18 13 | 912 | 0.010518 |
|
||
| 2 6 6 2 | 1 1 1 1 | 22 13 | 990 | 0.007802 |
|
||
| 2 6 6 2 | 2 1 1 1 | 23 13 | 1012 | 0.007489 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | -0.012157 |
|
||
| 3 6 7 2 | 2 1 1 1 | 25 13 | 1059 | 0.014441 |
|
||
| 7 7 3 3 | 1 1 1 1 | 15 15 | 866 | 0.014351 |
|
||
| 1 7 5 3 | 2 1 1 1 | 18 15 | 914 | -0.010518 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | 0.012158 |
|
||
| 2 7 6 3 | 2 1 1 1 | 23 15 | 1014 | -0.014441 |
|
||
| 3 7 7 3 | 1 1 1 1 | 24 15 | 1037 | -0.007802 |
|
||
| 3 7 7 3 | 2 1 1 1 | 25 15 | 1061 | -0.007489 |
|
||
| 2 1 6 5 | 1 1 1 1 | 22 17 | 994 | 0.003884 |
|
||
| 2 1 6 5 | 1 2 1 1 | 22 18 | 995 | -0.007899 |
|
||
| 2 1 6 5 | 2 2 1 1 | 23 18 | 1017 | 0.005342 |
|
||
| 3 1 7 5 | 1 1 1 1 | 24 17 | 1039 | -0.003884 |
|
||
| 3 1 7 5 | 1 2 1 1 | 24 18 | 1040 | 0.007899 |
|
||
| 3 1 7 5 | 2 2 1 1 | 25 18 | 1064 | -0.005342 |
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.008637 |
|
||
| 2 2 6 6 | 2 1 1 1 | 23 22 | 1021 | -0.012132 |
|
||
| 2 2 6 6 | 2 2 1 1 | 23 23 | 1022 | 0.005698 |
|
||
| 3 2 7 6 | 2 1 1 1 | 25 22 | 1068 | -0.008216 |
|
||
| 3 2 7 6 | 1 2 1 1 | 24 23 | 1045 | 0.008216 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.008637 |
|
||
| 3 3 7 7 | 2 1 1 1 | 25 24 | 1070 | 0.012132 |
|
||
| 3 3 7 7 | 2 2 1 1 | 25 25 | 1071 | -0.005698 |
|
||
| 5 6 2 1 | 4 1 1 2 | 8 3 | 1102 | -0.003472 |
|
||
| 8 6 3 1 | 1 1 1 2 | 11 3 | 1129 | 0.003519 |
|
||
| 2 6 5 1 | 2 1 1 2 | 13 3 | 1152 | 0.006475 |
|
||
| 1 6 6 1 | 3 1 1 2 | 16 3 | 1194 | -0.004054 |
|
||
| 4 6 7 1 | 1 1 1 1 | 19 1 | 1243 | 0.003922 |
|
||
| 4 6 7 1 | 1 1 1 2 | 19 3 | 1245 | 0.006857 |
|
||
| 1 2 6 5 | 2 2 1 1 | 15 13 | 1189 | 0.004307 |
|
||
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.004986 |
|
||
| 1 1 6 6 | 3 2 1 1 | 16 15 | 1206 | -0.006249 |
|
||
| 8 7 2 1 | 1 1 1 2 | 5 3 | 1274 | -0.003519 |
|
||
| 5 7 3 1 | 4 1 1 2 | 9 3 | 1300 | -0.003472 |
|
||
| 3 7 5 1 | 2 1 1 2 | 13 3 | 1342 | -0.006475 |
|
||
| 4 7 6 1 | 1 1 1 1 | 14 1 | 1353 | -0.003922 |
|
||
| 4 7 6 1 | 1 1 1 2 | 14 3 | 1355 | -0.006857 |
|
||
| 1 7 7 1 | 3 1 1 2 | 17 3 | 1400 | -0.004054 |
|
||
| 1 3 7 5 | 2 2 1 1 | 16 13 | 1394 | -0.004307 |
|
||
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.004984 |
|
||
| 1 1 7 7 | 3 2 1 1 | 17 16 | 1413 | -0.006249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9985
|
||
|
||
Printed all single excitations greater than 0.199264
|
||
|
||
Printed all double excitations greater than 0.003428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6226 %
|
||
|
||
Double Excitation Contribution : 1.3774 %
|
||
|
||
||T1||/||T2|| : 8.4617
|
||
|
||
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 | 6 | | 0.213769 |
|
||
| 5 5 | 1 1 | 15 | | 0.416616 |
|
||
| 6 6 | 1 1 | 21 | | 0.606188 |
|
||
| 7 7 | 1 1 | 23 | | 0.606188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | 0.005144 |
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | 0.007898 |
|
||
| 2 1 2 1 | 1 1 1 2 | 11 6 | 61 | -0.006565 |
|
||
| 3 1 3 1 | 1 1 1 2 | 13 6 | 84 | -0.006564 |
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.016652 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | 0.014980 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | 216 | -0.007842 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | 259 | -0.007842 |
|
||
| 3 2 3 2 | 1 1 1 1 | 13 11 | 89 | 0.004814 |
|
||
| 5 2 5 2 | 1 1 1 1 | 15 11 | 116 | -0.011039 |
|
||
| 6 2 6 2 | 2 1 1 1 | 22 11 | 242 | -0.005178 |
|
||
| 5 3 5 3 | 1 1 1 1 | 15 13 | 118 | -0.011039 |
|
||
| 7 3 7 3 | 2 1 1 1 | 24 13 | 289 | -0.005178 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.015403 |
|
||
| 5 5 5 5 | 2 1 1 1 | 16 15 | 135 | -0.005884 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | -0.017189 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.017189 |
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.012869 |
|
||
| 6 6 6 6 | 2 1 1 1 | 22 21 | 252 | -0.007037 |
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | 274 | -0.020503 |
|
||
| 7 6 7 6 | 2 1 1 1 | 24 21 | 297 | -0.005529 |
|
||
| 7 6 7 6 | 1 2 1 1 | 23 22 | 275 | -0.005529 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.012868 |
|
||
| 7 7 7 7 | 2 1 1 1 | 24 23 | 299 | -0.007037 |
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | 358 | 0.006672 |
|
||
| 6 2 5 1 | 1 2 1 2 | 11 4 | 359 | 0.010112 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | 381 | 0.009886 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | 382 | 0.010679 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | 362 | -0.010194 |
|
||
| 5 1 6 2 | 1 1 1 1 | 13 5 | 383 | 0.007434 |
|
||
| 5 1 6 2 | 1 3 1 1 | 13 7 | 385 | -0.011929 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | 365 | 0.010194 |
|
||
| 5 4 6 3 | 1 1 1 1 | 13 10 | 388 | 0.011929 |
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 366 | -0.005209 |
|
||
| 5 6 6 5 | 2 1 1 1 | 14 11 | 402 | 0.006036 |
|
||
| 5 6 6 5 | 4 1 1 1 | 16 11 | 431 | -0.007851 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | 482 | 0.007851 |
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.009593 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.006842 |
|
||
| 5 5 6 6 | 3 1 1 1 | 15 13 | 418 | -0.010106 |
|
||
| 5 5 6 6 | 4 1 1 1 | 16 13 | 433 | -0.013051 |
|
||
| 5 5 6 6 | 4 3 1 1 | 16 15 | 435 | 0.005580 |
|
||
| 8 5 7 6 | 1 1 1 1 | 19 13 | 484 | 0.013051 |
|
||
| 8 5 7 6 | 1 3 1 1 | 19 15 | 486 | -0.005580 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | 548 | 0.006672 |
|
||
| 7 3 5 1 | 1 2 1 2 | 11 4 | 549 | 0.010112 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | 584 | 0.009886 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | 585 | 0.010679 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | 550 | 0.010194 |
|
||
| 5 4 7 2 | 1 1 1 1 | 14 5 | 586 | 0.011929 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | 553 | 0.010194 |
|
||
| 5 1 7 3 | 1 1 1 1 | 14 6 | 587 | 0.007434 |
|
||
| 5 1 7 3 | 1 3 1 1 | 14 8 | 589 | 0.011929 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 556 | -0.005208 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | 579 | 0.007851 |
|
||
| 5 7 7 5 | 2 1 1 1 | 15 11 | 606 | 0.006036 |
|
||
| 5 7 7 5 | 4 1 1 1 | 17 11 | 637 | 0.007851 |
|
||
| 5 8 7 6 | 1 1 1 1 | 14 13 | 594 | 0.013051 |
|
||
| 5 8 7 6 | 3 1 1 1 | 16 13 | 623 | -0.005580 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.009599 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.006842 |
|
||
| 5 5 7 7 | 3 1 1 1 | 16 14 | 624 | -0.010106 |
|
||
| 5 5 7 7 | 4 1 1 1 | 17 14 | 640 | 0.013051 |
|
||
| 5 5 7 7 | 4 3 1 1 | 17 16 | 642 | -0.005580 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.008410 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.007610 |
|
||
| 6 5 2 1 | 1 3 1 1 | 13 3 | 827 | -0.007290 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | 832 | -0.007864 |
|
||
| 7 5 3 1 | 1 3 1 1 | 15 3 | 854 | -0.007290 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | 859 | -0.007864 |
|
||
| 1 5 5 1 | 1 1 1 2 | 17 7 | 889 | 0.007205 |
|
||
| 1 5 5 1 | 2 1 1 2 | 18 7 | 906 | 0.013346 |
|
||
| 2 5 6 1 | 1 3 1 1 | 22 3 | 980 | 0.006310 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.007971 |
|
||
| 2 5 6 1 | 2 1 1 2 | 23 7 | 1006 | 0.013081 |
|
||
| 2 5 6 1 | 1 2 1 2 | 22 8 | 985 | 0.006147 |
|
||
| 3 5 7 1 | 1 3 1 1 | 24 3 | 1025 | 0.006310 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | -0.007971 |
|
||
| 3 5 7 1 | 2 1 1 2 | 25 7 | 1053 | 0.013081 |
|
||
| 3 5 7 1 | 1 2 1 2 | 24 8 | 1030 | 0.006147 |
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 837 | -0.013989 |
|
||
| 7 6 3 2 | 1 1 1 1 | 15 13 | 864 | -0.022289 |
|
||
| 1 6 5 2 | 2 1 1 1 | 18 13 | 912 | 0.010902 |
|
||
| 2 6 6 2 | 1 1 1 1 | 22 13 | 990 | 0.011843 |
|
||
| 2 6 6 2 | 2 1 1 1 | 23 13 | 1012 | 0.007820 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | 0.009932 |
|
||
| 3 6 7 2 | 2 1 1 1 | 25 13 | 1059 | 0.006576 |
|
||
| 7 7 3 3 | 1 1 1 1 | 15 15 | 866 | -0.013989 |
|
||
| 1 7 5 3 | 2 1 1 1 | 18 15 | 914 | 0.010902 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | 0.009932 |
|
||
| 2 7 6 3 | 2 1 1 1 | 23 15 | 1014 | 0.006576 |
|
||
| 3 7 7 3 | 1 1 1 1 | 24 15 | 1037 | 0.011843 |
|
||
| 3 7 7 3 | 2 1 1 1 | 25 15 | 1061 | 0.007820 |
|
||
| 1 1 5 5 | 1 1 1 1 | 17 17 | 899 | 0.005040 |
|
||
| 1 1 5 5 | 2 1 1 1 | 18 17 | 916 | 0.006405 |
|
||
| 2 1 6 5 | 1 2 1 1 | 22 18 | 995 | -0.012245 |
|
||
| 3 1 7 5 | 1 2 1 1 | 24 18 | 1040 | -0.012245 |
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.007203 |
|
||
| 2 2 6 6 | 2 1 1 1 | 23 22 | 1021 | -0.014243 |
|
||
| 2 2 6 6 | 2 2 1 1 | 23 23 | 1022 | 0.005152 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | -0.006124 |
|
||
| 3 2 7 6 | 2 1 1 1 | 25 22 | 1068 | -0.012247 |
|
||
| 3 2 7 6 | 1 2 1 1 | 24 23 | 1045 | -0.012246 |
|
||
| 3 2 7 6 | 2 2 1 1 | 25 23 | 1069 | 0.008278 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | -0.007205 |
|
||
| 3 3 7 7 | 2 1 1 1 | 25 24 | 1070 | -0.014243 |
|
||
| 3 3 7 7 | 2 2 1 1 | 25 25 | 1071 | 0.005152 |
|
||
| 2 6 5 1 | 2 1 1 2 | 13 3 | 1152 | 0.007516 |
|
||
| 1 5 6 2 | 2 1 1 1 | 15 5 | 1181 | 0.004754 |
|
||
| 1 5 6 2 | 3 1 1 1 | 16 5 | 1196 | -0.004705 |
|
||
| 4 5 7 2 | 1 1 1 1 | 19 5 | 1247 | 0.004705 |
|
||
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.004928 |
|
||
| 1 1 6 6 | 3 1 1 1 | 16 14 | 1205 | -0.005030 |
|
||
| 1 1 6 6 | 3 2 1 1 | 16 15 | 1206 | -0.007034 |
|
||
| 4 1 7 6 | 1 1 1 1 | 19 14 | 1256 | 0.005030 |
|
||
| 4 1 7 6 | 1 2 1 1 | 19 15 | 1257 | 0.007034 |
|
||
| 3 7 5 1 | 2 1 1 2 | 13 3 | 1342 | 0.007516 |
|
||
| 4 5 6 3 | 1 1 1 1 | 14 6 | 1358 | 0.004705 |
|
||
| 1 5 7 3 | 2 1 1 1 | 16 6 | 1387 | 0.004754 |
|
||
| 1 5 7 3 | 3 1 1 1 | 17 6 | 1403 | 0.004705 |
|
||
| 1 4 7 6 | 1 1 1 1 | 15 14 | 1380 | 0.005030 |
|
||
| 1 4 7 6 | 2 1 1 1 | 16 14 | 1395 | 0.007034 |
|
||
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | -0.004928 |
|
||
| 1 1 7 7 | 3 1 1 1 | 17 15 | 1412 | 0.005030 |
|
||
| 1 1 7 7 | 3 2 1 1 | 17 16 | 1413 | 0.007034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.198618
|
||
|
||
Printed all double excitations greater than 0.004695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.7394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9643 %
|
||
|
||
Double Excitation Contribution : 3.0357 %
|
||
|
||
||T1||/||T2|| : 5.6516
|
||
|
||
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 | 15 | | -0.869861 |
|
||
| 6 6 | 1 1 | 21 | | 0.276698 |
|
||
| 7 7 | 1 1 | 23 | | 0.276697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | -0.036074 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.060215 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | 0.060215 |
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.049444 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.049448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.196941
|
||
|
||
Printed all double excitations greater than 0.034847
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0954698613 29.8092512862
|
||
2 1.1539914903 31.4017058170
|
||
3 1.4842580703 40.3887166174
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -193.046833325408159
|
||
@@ 1 2 -192.988311696423466
|
||
@@ 1 3 -192.658045116414883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0878 % / 0.1239 %
|
||
|
||
||T1||/||T2|| : 21.7091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.689873 |
|
||
| 7 7 | 1 1 | 23 | | 0.689873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.002696 |
|
||
| 6 1 6 1 | 1 2 1 2 | 21 7 | (+) 217 | 0.002860 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.002696 |
|
||
| 7 1 7 1 | 1 2 1 2 | 23 7 | (+) 260 | 0.002860 |
|
||
| 5 2 5 2 | 1 1 1 1 | 15 11 | (+) 116 | 0.002036 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | (+) 221 | -0.006423 |
|
||
| 6 2 6 2 | 2 1 1 1 | 22 11 | (-) 242 | 0.002725 |
|
||
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.002964 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.003232 |
|
||
| 7 2 7 2 | 2 1 1 1 | 24 11 | (-) 287 | 0.002255 |
|
||
| 5 3 5 3 | 1 1 1 1 | 15 13 | (+) 118 | 0.002036 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.003232 |
|
||
| 6 3 6 3 | 2 1 1 1 | 22 13 | (-) 244 | 0.002255 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | (+) 266 | -0.006423 |
|
||
| 7 3 7 3 | 2 1 1 1 | 24 13 | (-) 289 | 0.002725 |
|
||
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.002964 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | 0.004490 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | -0.002579 |
|
||
| 6 5 6 5 | 1 4 1 1 | 21 18 | (+) 228 | 0.001911 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | 0.004490 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | -0.002579 |
|
||
| 7 5 7 5 | 1 4 1 1 | 23 18 | (+) 271 | -0.001911 |
|
||
| 6 6 6 6 | 2 1 1 1 | 22 21 | (-) 252 | 0.002582 |
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.008642 |
|
||
| 7 6 7 6 | 2 1 1 1 | 24 21 | (+) 297 | -0.002644 |
|
||
| 7 6 7 6 | 2 1 1 1 | 24 21 | (-) 297 | 0.002446 |
|
||
| 7 6 7 6 | 1 2 1 1 | 23 22 | (+) 275 | -0.002644 |
|
||
| 7 6 7 6 | 1 2 1 1 | 23 22 | (-) 275 | -0.002446 |
|
||
| 7 6 7 6 | 2 2 1 1 | 24 22 | (+) 298 | 0.001904 |
|
||
| 7 7 7 7 | 2 1 1 1 | 24 23 | (-) 299 | 0.002582 |
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 358 | -0.001880 |
|
||
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.003623 |
|
||
| 5 2 6 1 | 3 2 1 1 | 15 2 | (+) 407 | 0.001980 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.002672 |
|
||
| 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | -0.003232 |
|
||
| 5 2 6 1 | 3 2 1 2 | 15 4 | (+) 409 | -0.002162 |
|
||
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | -0.004225 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | (+) 362 | -0.002586 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.003632 |
|
||
| 5 1 6 2 | 3 3 1 1 | 15 7 | (-) 412 | -0.002358 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | (+) 365 | 0.002586 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.003632 |
|
||
| 5 4 6 3 | 3 1 1 1 | 15 10 | (-) 415 | 0.002358 |
|
||
| 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | 0.002052 |
|
||
| 5 6 6 5 | 3 1 1 1 | 15 11 | (-) 416 | -0.003275 |
|
||
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.004424 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | (+) 482 | 0.001911 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.004424 |
|
||
| 8 5 7 6 | 1 4 1 1 | 19 16 | (+) 487 | -0.002991 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 548 | -0.001880 |
|
||
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.003623 |
|
||
| 5 3 7 1 | 3 2 1 1 | 16 2 | (+) 612 | 0.001980 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.002672 |
|
||
| 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | -0.003232 |
|
||
| 5 3 7 1 | 3 2 1 2 | 16 4 | (+) 614 | -0.002162 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | (+) 550 | 0.002586 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.003632 |
|
||
| 5 4 7 2 | 3 1 1 1 | 16 5 | (-) 615 | 0.002358 |
|
||
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | -0.004225 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | (+) 553 | 0.002586 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.003632 |
|
||
| 5 1 7 3 | 3 3 1 1 | 16 8 | (-) 618 | 0.002358 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | (+) 579 | 0.001911 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.004424 |
|
||
| 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | 0.002052 |
|
||
| 5 7 7 5 | 3 1 1 1 | 16 11 | (-) 621 | -0.003275 |
|
||
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.004424 |
|
||
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | -0.002875 |
|
||
| 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.002744 |
|
||
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | -0.002875 |
|
||
| 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.002744 |
|
||
| 6 5 2 1 | 1 3 1 1 | 13 3 | (+) 827 | -0.002216 |
|
||
| 6 5 2 1 | 1 3 1 1 | 13 3 | (-) 827 | 0.003517 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.002715 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.003270 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.003478 |
|
||
| 6 5 2 1 | 1 3 1 2 | 13 9 | (+) 833 | 0.002377 |
|
||
| 7 5 3 1 | 1 3 1 1 | 15 3 | (+) 854 | -0.002216 |
|
||
| 7 5 3 1 | 1 3 1 1 | 15 3 | (-) 854 | 0.003517 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.002715 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.003270 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.003478 |
|
||
| 7 5 3 1 | 1 3 1 2 | 15 9 | (+) 860 | 0.002377 |
|
||
| 2 5 6 1 | 1 3 1 1 | 22 3 | (-) 980 | -0.002209 |
|
||
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | -0.003209 |
|
||
| 2 5 6 1 | 1 2 1 2 | 22 8 | (-) 985 | -0.001989 |
|
||
| 2 5 6 1 | 2 2 1 2 | 23 8 | (-) 1007 | 0.001860 |
|
||
| 3 5 7 1 | 1 3 1 1 | 24 3 | (-) 1025 | -0.002209 |
|
||
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | -0.003209 |
|
||
| 3 5 7 1 | 1 2 1 2 | 24 8 | (-) 1030 | -0.001989 |
|
||
| 3 5 7 1 | 2 2 1 2 | 25 8 | (-) 1054 | 0.001860 |
|
||
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.009109 |
|
||
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | 0.004759 |
|
||
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.006155 |
|
||
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.008062 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.005218 |
|
||
| 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.006712 |
|
||
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | 0.004759 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.005218 |
|
||
| 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.006712 |
|
||
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.006155 |
|
||
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.008062 |
|
||
| 2 1 6 5 | 1 2 1 1 | 22 18 | (+) 995 | -0.003967 |
|
||
| 2 1 6 5 | 1 2 1 1 | 22 18 | (-) 995 | 0.003381 |
|
||
| 2 1 6 5 | 2 2 1 1 | 23 18 | (-) 1017 | -0.002652 |
|
||
| 3 1 7 5 | 1 2 1 1 | 24 18 | (+) 1040 | -0.003967 |
|
||
| 3 1 7 5 | 1 2 1 1 | 24 18 | (-) 1040 | 0.003381 |
|
||
| 3 1 7 5 | 2 2 1 1 | 25 18 | (-) 1064 | -0.002652 |
|
||
| 2 2 6 6 | 2 1 1 1 | 23 22 | (-) 1021 | -0.003775 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.002378 |
|
||
| 3 2 7 6 | 2 1 1 1 | 25 22 | (+) 1068 | -0.004197 |
|
||
| 3 2 7 6 | 2 1 1 1 | 25 22 | (-) 1068 | -0.003436 |
|
||
| 3 2 7 6 | 1 2 1 1 | 24 23 | (+) 1045 | -0.004197 |
|
||
| 3 2 7 6 | 1 2 1 1 | 24 23 | (-) 1045 | 0.003436 |
|
||
| 3 2 7 6 | 2 2 1 1 | 25 23 | (+) 1069 | 0.003807 |
|
||
| 3 3 7 7 | 2 1 1 1 | 25 24 | (-) 1070 | -0.003775 |
|
||
| 2 6 5 1 | 2 1 1 2 | 13 3 | (-) 1152 | 0.002978 |
|
||
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.001862 |
|
||
| 1 6 6 1 | 3 1 1 2 | 16 3 | (-) 1194 | -0.003046 |
|
||
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.001862 |
|
||
| 4 6 7 1 | 1 1 1 2 | 19 3 | (-) 1245 | 0.003046 |
|
||
| 4 1 7 6 | 1 3 1 1 | 19 16 | (+) 1258 | -0.002506 |
|
||
| 3 7 5 1 | 2 1 1 2 | 13 3 | (-) 1342 | 0.002978 |
|
||
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.001862 |
|
||
| 4 7 6 1 | 1 1 1 2 | 14 3 | (-) 1355 | 0.003046 |
|
||
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.001862 |
|
||
| 1 7 7 1 | 3 1 1 2 | 17 3 | (-) 1400 | 0.003046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.199788
|
||
|
||
|
||
Printed all double excitations greater than 0.001841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.4017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7363 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0847 % / 0.1791 %
|
||
|
||
||T1||/||T2|| : 19.4461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.704090 |
|
||
| 7 7 | 1 1 | 23 | | 0.704090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.010397 |
|
||
| 7 6 3 2 | 1 1 1 1 | 15 13 | (-) 864 | 0.011030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199736
|
||
|
||
|
||
Printed all double excitations greater than 0.010271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.3887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2334 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2282 % / 0.5384 %
|
||
|
||
||T1||/||T2|| : 11.3778
|
||
|
||
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 | 6 | | 0.353415 |
|
||
| 5 5 | 1 1 | 15 | | 0.905857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.020132 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | -0.028130 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.020132 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | -0.028130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.199232
|
||
|
||
|
||
Printed all double excitations greater than 0.017511
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5493936600 14.9497619652
|
||
2 1.6535378788 44.9950545259
|
||
3 2.1643321224 58.8944729408
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -193.592909526687663
|
||
@@ 2 2 -192.488765307896927
|
||
@@ 2 3 -191.977971064296980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0880 %
|
||
|
||
Double Excitation Contribution : 1.9120 %
|
||
|
||
||T1||/||T2|| : 7.1625
|
||
|
||
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 | 13 | | 0.989487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.028809 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.064913 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.056954 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.043647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.198079
|
||
|
||
Printed all double excitations greater than 0.027655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.9951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0380 %
|
||
|
||
Double Excitation Contribution : 1.9620 %
|
||
|
||
||T1||/||T2|| : 7.0688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.983728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.045055 |
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.045428 |
|
||
| 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.043874 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.035550 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033505 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.033665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.198028
|
||
|
||
Printed all double excitations greater than 0.028014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 58.8945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2471 %
|
||
|
||
Double Excitation Contribution : 5.7529 %
|
||
|
||
||T1||/||T2|| : 4.0475
|
||
|
||
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 | 5 | | 0.963387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 2 2 | 3 7 | 117 | -0.082497 |
|
||
| 1 1 2 1 | 1 2 1 2 | 5 7 | 119 | -0.071770 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.113920 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.089507 |
|
||
| 1 1 6 5 | 2 2 1 1 | 15 18 | 1003 | -0.049908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.194162
|
||
|
||
Printed all double excitations greater than 0.047970
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5176770963 14.0867103646
|
||
2 1.6154054879 43.9574193873
|
||
3 2.1425304874 58.3012202743
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -193.624626090386187
|
||
@@ 2 2 -192.526897698759910
|
||
@@ 2 3 -191.999772699299626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1991 % / 0.4182 %
|
||
|
||
||T1||/||T2|| : 12.6888
|
||
|
||
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 | 13 | | 0.994745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.030297 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025701 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.028036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.015713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.9574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1519 % / 0.4309 %
|
||
|
||
||T1||/||T2|| : 13.0608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.984166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.015757 |
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.023356 |
|
||
| 5 1 6 1 | 2 4 1 1 | 14 4 | (+) 71 | -0.016937 |
|
||
| 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | 0.021552 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.017128 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016383 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.016469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199416
|
||
|
||
|
||
Printed all double excitations greater than 0.015268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 58.3012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4406 % / 1.2115 %
|
||
|
||
||T1||/||T2|| : 7.7156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.939647 |
|
||
| 6 5 | 1 1 | 11 | | -0.298182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 2 2 | 3 7 | (-) 117 | 0.038545 |
|
||
| 1 1 2 1 | 1 2 1 2 | 5 7 | (+) 119 | -0.030611 |
|
||
| 1 1 2 1 | 1 2 1 2 | 5 7 | (-) 119 | 0.034583 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.048202 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.032041 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.036737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198341
|
||
|
||
|
||
Printed all double excitations greater than 0.025706
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5493936894 14.9497627651
|
||
2 1.6535378111 44.9950526829
|
||
3 2.1643328368 58.8944923812
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -193.592909497292794
|
||
@@ 3 2 -192.488765375626627
|
||
@@ 3 3 -191.977970349874312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0880 %
|
||
|
||
Double Excitation Contribution : 1.9120 %
|
||
|
||
||T1||/||T2|| : 7.1625
|
||
|
||
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 | 14 | | 0.989487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.043648 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.056955 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.064913 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.028809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.198079
|
||
|
||
Printed all double excitations greater than 0.027655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.9951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0380 %
|
||
|
||
Double Excitation Contribution : 1.9620 %
|
||
|
||
||T1||/||T2|| : 7.0688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.983728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.043875 |
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.045428 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.045055 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.035550 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033666 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.033506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.198028
|
||
|
||
Printed all double excitations greater than 0.028014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 58.8945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2496 %
|
||
|
||
Double Excitation Contribution : 5.7504 %
|
||
|
||
||T1||/||T2|| : 4.0485
|
||
|
||
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 | 6 | | 0.963400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 3 1 2 | 8 8 | 141 | -0.071769 |
|
||
| 1 1 3 1 | 5 3 1 2 | 10 8 | 143 | -0.082496 |
|
||
| 7 1 1 5 | 2 4 2 1 | 4 20 | 1030 | -0.049906 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.089532 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.113796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.194164
|
||
|
||
Printed all double excitations greater than 0.047960
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5176770548 14.0867092335
|
||
2 1.6154053766 43.9574163586
|
||
3 2.1425312015 58.3012397067
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -193.624626131953733
|
||
@@ 3 2 -192.526897810063645
|
||
@@ 3 3 -191.999771985171833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1991 % / 0.4182 %
|
||
|
||
||T1||/||T2|| : 12.6888
|
||
|
||
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 | 14 | | 0.994745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.028036 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.030297 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.015713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.9574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1519 % / 0.4309 %
|
||
|
||
||T1||/||T2|| : 13.0607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.984166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.016938 |
|
||
| 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.021552 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.015758 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | 0.023356 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.017128 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016469 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.016383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199416
|
||
|
||
|
||
Printed all double excitations greater than 0.015268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 58.3012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3481 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4405 % / 1.2114 %
|
||
|
||
||T1||/||T2|| : 7.7160
|
||
|
||
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 | 6 | | -0.939610 |
|
||
| 7 5 | 1 1 | 11 | | 0.298287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 3 1 2 | 8 8 | (+) 141 | 0.030611 |
|
||
| 1 1 3 1 | 3 3 1 2 | 8 8 | (-) 141 | -0.034582 |
|
||
| 1 1 3 1 | 5 3 1 2 | 10 8 | (-) 143 | -0.038544 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.036668 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.048278 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.032032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198341
|
||
|
||
|
||
Printed all double excitations greater than 0.025705
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no.271
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1932247425 32.4692969171
|
||
2 1.2071805492 32.8490537350
|
||
3 1.9434098947 52.8828733225
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -192.949078444201689
|
||
@@ 4 2 -192.935122637506652
|
||
@@ 4 3 -192.198893291991254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1953 %
|
||
|
||
Double Excitation Contribution : 0.8047 %
|
||
|
||
||T1||/||T2|| : 11.1029
|
||
|
||
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 | 10 | | 0.703175 |
|
||
| 7 6 | 1 1 | 8 | | -0.703175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 49 | 0.004678 |
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.008290 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.005927 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.004495 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008621 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.003752 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008621 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005053 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005053 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.005208 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.005208 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 193 | -0.004678 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.008290 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.003752 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.008621 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.008621 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | 204 | -0.004566 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.010234 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.010234 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.005927 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004495 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005053 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005053 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005208 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.005208 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.010234 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | 277 | 0.004566 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010234 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006570 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.004498 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.006570 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.006189 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.004498 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.006570 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006570 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.006189 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.006189 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.006189 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.004599 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.004940 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.004940 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.004599 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.005728 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.011945 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.004348 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.011945 |
|
||
| 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | 0.005850 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.004599 |
|
||
| 2 5 3 5 | 1 5 1 1 | 5 19 | 564 | 0.004266 |
|
||
| 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | 0.006523 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.007073 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | 566 | 0.005078 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.003760 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.005728 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.005158 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.004940 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.005728 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004599 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.003760 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.005158 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.004940 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005728 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.011945 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.004348 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.011945 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.007073 |
|
||
| 7 7 6 7 | 2 1 1 1 | 9 23 | 612 | -0.005078 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | -0.006523 |
|
||
| 6 7 7 7 | 2 1 1 1 | 11 23 | 614 | -0.004266 |
|
||
| 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | -0.005850 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.006424 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.003905 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.003905 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006833 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006833 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006424 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.004288 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.003905 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006833 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.003905 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006833 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.004288 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.006212 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.006212 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006212 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.006212 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.006013 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.010420 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.003689 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.010597 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.007132 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.007522 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.012717 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.011894 |
|
||
| 6 5 3 1 | 2 4 1 2 | 6 10 | 1091 | 0.003658 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.012717 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.011894 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007522 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.012717 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.003689 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.010597 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.006013 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.007132 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.010420 |
|
||
| 2 5 7 1 | 2 5 1 1 | 11 5 | 1041 | -0.003658 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.012717 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.005044 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.009218 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.006536 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010289 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.010663 |
|
||
| 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | 0.005150 |
|
||
| 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | -0.005122 |
|
||
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | -0.003858 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.007557 |
|
||
| 6 1 3 5 | 2 4 1 1 | 6 20 | 1201 | 0.003853 |
|
||
| 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | -0.005122 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.004675 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005324 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005044 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.006536 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009098 |
|
||
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | 0.004190 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.004675 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.007557 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.006536 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010289 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.010663 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.006536 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.009218 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009098 |
|
||
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | 0.003858 |
|
||
| 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | -0.005150 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005324 |
|
||
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | -0.004190 |
|
||
| 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.005122 |
|
||
| 2 3 7 7 | 1 1 1 1 | 10 24 | 1249 | -0.003853 |
|
||
| 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.005122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9978
|
||
|
||
Printed all single excitations greater than 0.199194
|
||
|
||
Printed all double excitations greater than 0.003588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1375 %
|
||
|
||
Double Excitation Contribution : 0.8625 %
|
||
|
||
||T1||/||T2|| : 10.7211
|
||
|
||
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 | 10 | | 0.703444 |
|
||
| 7 6 | 1 1 | 8 | | 0.703444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 49 | 0.004361 |
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.008342 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.005910 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.004509 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008538 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.003755 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008627 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005079 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005014 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.005235 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.005161 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 193 | 0.004361 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.008342 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.003755 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.008627 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008538 |
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 201 | -0.010147 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | 204 | 0.004584 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010257 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.006201 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.005910 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004509 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005014 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005079 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005161 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.005235 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.006201 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | 277 | 0.004584 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010257 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.006587 |
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.006905 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | -0.005768 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.006188 |
|
||
| 5 5 7 6 | 6 1 1 1 | 19 13 | 247 | 0.005167 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005768 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006587 |
|
||
| 5 5 7 6 | 1 3 1 1 | 14 15 | 280 | -0.004316 |
|
||
| 5 5 7 6 | 2 4 1 1 | 15 16 | 300 | 0.008354 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.006188 |
|
||
| 5 5 7 6 | 3 5 1 1 | 16 17 | 320 | 0.005194 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.016378 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.004633 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.010474 |
|
||
| 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | -0.006036 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.004609 |
|
||
| 2 5 3 5 | 1 5 1 1 | 5 19 | 564 | -0.004212 |
|
||
| 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.007076 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.007120 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | 566 | -0.005119 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.003788 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.005184 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | -0.004957 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005742 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004609 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.003788 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.005184 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.004957 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005742 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.010474 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.004633 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.016378 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.007120 |
|
||
| 7 7 6 7 | 2 1 1 1 | 9 23 | 612 | -0.005119 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | -0.007076 |
|
||
| 6 7 7 7 | 2 1 1 1 | 11 23 | 614 | -0.004212 |
|
||
| 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | -0.006036 |
|
||
| 7 6 1 1 | 1 1 2 2 | 3 3 | 666 | -0.005915 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.006471 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.003919 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.006853 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.004051 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006471 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | 0.004305 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.004051 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.003919 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006853 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.004305 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.009970 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.006244 |
|
||
| 1 1 7 6 | 5 1 1 1 | 19 14 | 891 | 0.005335 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006244 |
|
||
| 1 1 7 6 | 2 4 1 1 | 16 17 | 945 | 0.005320 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.006051 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.010511 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.009881 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.007193 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.007601 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.012797 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.012036 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.015888 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.012036 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.007601 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.015888 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.009881 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.006051 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.007193 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.010511 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.012797 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005204 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.009006 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.010670 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.010919 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.010937 |
|
||
| 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | 0.005116 |
|
||
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | 0.003883 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.007893 |
|
||
| 6 1 3 5 | 2 4 1 1 | 6 20 | 1201 | -0.003911 |
|
||
| 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | 0.006274 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.004862 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | 0.005340 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005204 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.006579 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.009414 |
|
||
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004198 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.004862 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.007893 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010670 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010919 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.010937 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.006579 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.009006 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009414 |
|
||
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | 0.003883 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005340 |
|
||
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | -0.004198 |
|
||
| 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.006274 |
|
||
| 2 3 7 7 | 1 1 1 1 | 10 24 | 1249 | -0.003911 |
|
||
| 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.005116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
Printed all single excitations greater than 0.199136
|
||
|
||
Printed all double excitations greater than 0.003715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 52.8829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0059 %
|
||
|
||
Double Excitation Contribution : 99.9941 %
|
||
|
||
||T1||/||T2|| : 0.0077
|
||
|
||
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 | 10 | | 0.005253 |
|
||
| 7 6 | 1 1 | 8 | | 0.005253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.999970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199994
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1539914903 31.4017058170
|
||
2 1.1937236810 32.4828737248
|
||
3 1.9434088809 52.8828457353
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -192.988311696423466
|
||
@@ 4 2 -192.948579505681920
|
||
@@ 4 3 -192.198894305801417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.4017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7363 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0847 % / 0.1791 %
|
||
|
||
||T1||/||T2|| : 19.4461
|
||
|
||
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 | 10 | | 0.704090 |
|
||
| 7 6 | 1 1 | 8 | | 0.704090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 49 | 0.002346 |
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004110 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.004201 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.002655 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002248 |
|
||
| 5 2 7 1 | 2 2 1 1 | 15 2 | (+) 34 | 0.002110 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.003358 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | (+) 72 | -0.002136 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.003117 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004242 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004493 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003106 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004218 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002496 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002514 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002595 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.002603 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 193 | -0.002346 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004110 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004493 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003106 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004218 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.003117 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004242 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.003060 |
|
||
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.003745 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003064 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002404 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005046 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.004201 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.002655 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002248 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.003358 |
|
||
| 3 5 1 6 | 2 4 1 1 | 2 16 | (+) 287 | 0.002110 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | (+) 289 | -0.002136 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002514 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | -0.002496 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.002603 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002595 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002404 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005046 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.003060 |
|
||
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | -0.003745 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003064 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.002218 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | 0.002952 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003261 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.002218 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003261 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003085 |
|
||
| 5 5 7 6 | 1 5 1 1 | 14 17 | (+) 318 | -0.003030 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003085 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005341 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004647 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005341 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004647 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.006643 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.002078 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005301 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.003754 |
|
||
| 3 5 2 5 | 2 6 1 1 | 4 20 | (-) 574 | 0.002642 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002289 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.006524 |
|
||
| 2 5 3 5 | 1 4 1 1 | 5 18 | (+) 553 | 0.002686 |
|
||
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 564 | 0.002116 |
|
||
| 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | 0.003163 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.003495 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 566 | 0.002568 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003331 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002359 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.002557 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002453 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (+) 547 | 0.002229 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002850 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002289 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003331 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002359 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.002557 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.002453 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (+) 595 | -0.002229 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002850 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.003754 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.006524 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.002078 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.006643 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005301 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.003495 |
|
||
| 7 7 6 7 | 2 1 1 1 | 9 23 | (-) 612 | 0.002568 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | (+) 622 | -0.002686 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | 0.003163 |
|
||
| 6 7 7 7 | 2 1 1 1 | 11 23 | (-) 614 | 0.002116 |
|
||
| 6 7 7 7 | 1 2 1 1 | 10 24 | (-) 624 | 0.002642 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003194 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003356 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003194 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002139 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003356 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002139 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003075 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.002796 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003075 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.002967 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.005126 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005177 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.003637 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.003508 |
|
||
| 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002641 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | -0.002305 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.003708 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004740 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006263 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006290 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006263 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | -0.002305 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.003708 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006290 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005177 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.002967 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.003637 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.003508 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.005126 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004740 |
|
||
| 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | 0.002641 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002406 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004351 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.003166 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004084 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.004941 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005395 |
|
||
| 7 1 2 5 | 2 4 1 1 | 4 20 | (-) 1199 | 0.002510 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004571 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003521 |
|
||
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002942 |
|
||
| 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002542 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.002198 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002628 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002406 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004140 |
|
||
| 2 1 7 5 | 1 3 1 1 | 10 19 | (-) 1194 | 0.002076 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.002198 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004571 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003521 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.003166 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.004941 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005395 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.004351 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004140 |
|
||
| 8 3 1 7 | 1 2 1 1 | 1 25 | (-) 1251 | 0.002510 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002628 |
|
||
| 6 3 3 7 | 1 1 1 1 | 5 24 | (-) 1244 | 0.002076 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004084 |
|
||
| 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002542 |
|
||
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199736
|
||
|
||
|
||
Printed all double excitations greater than 0.002054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7035 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0898 % / 0.2066 %
|
||
|
||
||T1||/||T2|| : 18.3387
|
||
|
||
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 | 10 | | -0.705034 |
|
||
| 7 6 | 1 1 | 8 | | 0.705034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | -0.004174 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.004394 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.002752 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002268 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.003548 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | -0.003149 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | -0.004277 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004583 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.003149 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004277 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002502 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002502 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002579 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.002579 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004174 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004583 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003149 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004277 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.003149 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004277 |
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 201 | 0.005076 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.003133 |
|
||
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.003798 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003101 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002260 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.003101 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.004394 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002752 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002268 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.003548 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002502 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | 0.002502 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.002579 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.002579 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | -0.002260 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | -0.003101 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.003133 |
|
||
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.003798 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003101 |
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.003396 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (+) 279 | 0.004509 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | -0.002882 |
|
||
| 5 5 7 6 | 6 1 1 1 | 19 13 | (-) 247 | -0.002597 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.002882 |
|
||
| 5 5 7 6 | 1 4 1 1 | 14 16 | (+) 299 | 0.002706 |
|
||
| 5 5 7 6 | 2 4 1 1 | 15 16 | (-) 300 | 0.004182 |
|
||
| 5 5 7 6 | 3 5 1 1 | 16 17 | (-) 320 | 0.002597 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 384 | 0.002306 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 406 | -0.002477 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 408 | 0.002477 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005135 |
|
||
| 2 1 3 1 | 1 4 1 2 | 5 9 | (+) 454 | 0.002369 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005031 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | (-) 382 | -0.002306 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | 0.005135 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | 0.005031 |
|
||
| 6 3 7 3 | 2 1 1 1 | 11 13 | (+) 504 | -0.002369 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | (-) 528 | 0.002872 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.008930 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.002297 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005420 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.003046 |
|
||
| 3 5 2 5 | 2 6 1 1 | 4 20 | (-) 574 | 0.002748 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002306 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.006802 |
|
||
| 2 5 3 5 | 1 4 1 1 | 5 18 | (+) 553 | 0.002945 |
|
||
| 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | 0.003455 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.003545 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 566 | 0.002592 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003371 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | (-) 526 | -0.002872 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002391 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.002585 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002477 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (+) 547 | 0.002260 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002872 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | 0.002306 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003371 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002391 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.002585 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | 0.002477 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (+) 595 | 0.002260 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.002872 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.003046 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | 0.006802 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | -0.002297 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.008930 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | 0.005420 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.003545 |
|
||
| 7 7 6 7 | 2 1 1 1 | 9 23 | (-) 612 | -0.002592 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | (+) 622 | 0.002945 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.003455 |
|
||
| 6 7 7 7 | 1 2 1 1 | 10 24 | (-) 624 | -0.002748 |
|
||
| 7 6 1 1 | 1 1 2 2 | 3 3 | (-) 666 | 0.002959 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003238 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | -0.003238 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.004944 |
|
||
| 1 1 7 6 | 5 1 1 1 | 19 14 | (-) 891 | -0.002659 |
|
||
| 1 1 7 6 | 2 4 1 1 | 16 17 | (-) 945 | 0.002659 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003016 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.005228 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | 0.004885 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.003706 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.003578 |
|
||
| 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002698 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | 0.002354 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003774 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004830 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | 0.006401 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007933 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006401 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | -0.002354 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.003774 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.007933 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004885 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.003016 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.003706 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.003578 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005228 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004830 |
|
||
| 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | -0.002698 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002537 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004362 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.005280 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004804 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005352 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005641 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004831 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003806 |
|
||
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.003014 |
|
||
| 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.003143 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.002354 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002669 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002537 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004398 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.002354 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004831 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.003806 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005280 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005352 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | 0.005641 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | 0.004362 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.004398 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | 0.002669 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.004804 |
|
||
| 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | 0.003143 |
|
||
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | -0.003014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9982
|
||
|
||
|
||
Printed all single excitations greater than 0.199703
|
||
|
||
|
||
Printed all double excitations greater than 0.002178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 52.8828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9763 %
|
||
|
||
||T1||/||T2|| : 0.0154
|
||
|
||
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 | 5 | | -0.003546 |
|
||
| 3 2 | 1 1 | 3 | | 0.003546 |
|
||
| 6 7 | 1 1 | 10 | | -0.010238 |
|
||
| 7 6 | 1 1 | 8 | | 0.010238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.999881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.003081
|
||
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6131617165 16.6849790509
|
||
2 0.6788133163 18.4714499580
|
||
3 1.5576479362 42.3857564545
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -193.529141470189529
|
||
@@ 5 2 -193.463489870356767
|
||
@@ 5 3 -192.584655250549957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9724 %
|
||
|
||
Double Excitation Contribution : 1.0276 %
|
||
|
||
||T1||/||T2|| : 9.8141
|
||
|
||
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 | 22 | | -0.703294 |
|
||
| 3 7 | 1 1 | 24 | | 0.703294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | 0.020758 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.032819 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.020758 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.032819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.198970
|
||
|
||
Printed all double excitations greater than 0.020274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8759 %
|
||
|
||
Double Excitation Contribution : 1.1241 %
|
||
|
||
||T1||/||T2|| : 9.3789
|
||
|
||
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 | 22 | | 0.701780 |
|
||
| 3 7 | 1 1 | 24 | | 0.701780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.025356 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.033590 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.025356 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.033590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.198873
|
||
|
||
Printed all double excitations greater than 0.021204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.3858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1825 %
|
||
|
||
Double Excitation Contribution : 2.8175 %
|
||
|
||
||T1||/||T2|| : 5.8731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 17 | | 0.317487 |
|
||
| 5 1 | 1 2 | 7 | | 0.931109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.058768 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.063356 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.063356 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.039120 |
|
||
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.034306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.197162
|
||
|
||
Printed all double excitations greater than 0.033571
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5442104659 14.8087200780
|
||
2 0.5845527605 15.9064897578
|
||
3 1.4866317445 40.4533075770
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -193.598092720827708
|
||
@@ 5 2 -193.557750426173442
|
||
@@ 5 3 -192.655671442251929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0902 % / 0.1949 %
|
||
|
||
||T1||/||T2|| : 18.7028
|
||
|
||
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 | 22 | | 0.703980 |
|
||
| 3 7 | 1 1 | 24 | | 0.703980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.012038 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.012038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
|
||
Printed all single excitations greater than 0.199715
|
||
|
||
|
||
Printed all double excitations greater than 0.010678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6841 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0893 % / 0.2266 %
|
||
|
||
||T1||/||T2|| : 17.7632
|
||
|
||
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 | 22 | | 0.705595 |
|
||
| 3 7 | 1 1 | 24 | | -0.705595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.012291 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.012311 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.012291 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.012311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9982
|
||
|
||
|
||
Printed all single excitations greater than 0.199684
|
||
|
||
|
||
Printed all double excitations greater than 0.011241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.4533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2646 % / 0.5001 %
|
||
|
||
||T1||/||T2|| : 11.3920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 17 | | 0.409808 |
|
||
| 5 1 | 1 2 | 7 | | 0.895191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.025184 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.029088 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.025184 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.029088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.199234
|
||
|
||
|
||
Printed all double excitations greater than 0.017489
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7013015803 19.0833867482
|
||
2 1.0573329869 28.7714941453
|
||
3 1.6232165104 44.1699681212
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -193.441001606419036
|
||
@@ 6 2 -193.084970199769145
|
||
@@ 6 3 -192.519086676275947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4218 %
|
||
|
||
Double Excitation Contribution : 1.5782 %
|
||
|
||
||T1||/||T2|| : 7.8970
|
||
|
||
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 | 14 | | 0.989602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.027593 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.025332 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.030537 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.057589 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.047864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.198416
|
||
|
||
Printed all double excitations greater than 0.025125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7872 %
|
||
|
||
Double Excitation Contribution : 1.2128 %
|
||
|
||
||T1||/||T2|| : 9.0253
|
||
|
||
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 | 15 | | 0.990516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.031064 |
|
||
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | -0.024232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.198784
|
||
|
||
Printed all double excitations greater than 0.022025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.1700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5701 %
|
||
|
||
Double Excitation Contribution : 2.4299 %
|
||
|
||
||T1||/||T2|| : 6.3367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 12 | | 0.982376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 1 2 1 1 | 1 14 | 326 | 0.045960 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.040016 |
|
||
| 1 5 5 6 | 5 5 1 1 | 21 17 | 421 | 0.033247 |
|
||
| 5 8 1 7 | 3 1 2 1 | 9 19 | 459 | 0.033464 |
|
||
| 6 5 1 5 | 2 2 1 1 | 2 16 | 762 | -0.037913 |
|
||
| 5 5 2 5 | 1 1 1 1 | 5 15 | 746 | 0.033397 |
|
||
| 4 5 7 5 | 1 1 1 1 | 19 15 | 760 | -0.039924 |
|
||
| 3 5 6 7 | 2 4 1 1 | 9 17 | 1325 | 0.039321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.197555
|
||
|
||
Printed all double excitations greater than 0.031177
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
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 0.6864564847 18.6794311474
|
||
2 1.0099008195 27.4807992126
|
||
3 1.6076087388 43.7452590512
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -193.455846702048717
|
||
@@ 6 2 -193.132402367232913
|
||
@@ 6 3 -192.534694447888256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1343 % / 0.3410 %
|
||
|
||
||T1||/||T2|| : 14.4694
|
||
|
||
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 | 14 | | 0.996307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.015292 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.025218 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.020592 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.023939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.199524
|
||
|
||
|
||
Printed all double excitations greater than 0.013789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6126 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1263 % / 0.2611 %
|
||
|
||
||T1||/||T2|| : 16.0349
|
||
|
||
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 | 15 | | 0.990997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.014296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199612
|
||
|
||
|
||
Printed all double excitations greater than 0.012449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.7453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1235 % / 0.5383 %
|
||
|
||
||T1||/||T2|| : 12.2523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 12 | | 0.983643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.019807 |
|
||
| 1 5 5 6 | 5 5 1 1 | 21 17 | (-) 421 | 0.016431 |
|
||
| 5 8 1 7 | 3 1 2 1 | 9 19 | (-) 459 | 0.016491 |
|
||
| 6 5 1 5 | 2 2 1 1 | 2 16 | (-) 762 | 0.018853 |
|
||
| 5 5 2 5 | 1 1 1 1 | 5 15 | (-) 746 | -0.016283 |
|
||
| 4 5 7 5 | 1 1 1 1 | 19 15 | (-) 760 | 0.020349 |
|
||
| 3 5 6 7 | 2 4 1 1 | 9 17 | (-) 1325 | -0.018982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199337
|
||
|
||
|
||
Printed all double excitations greater than 0.016269
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no.470
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7013014450 19.0833830676
|
||
2 1.0573331455 28.7714984591
|
||
3 1.6232167097 44.1699735440
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -193.441001741676615
|
||
@@ 7 2 -193.084970041242372
|
||
@@ 7 3 -192.519086476991532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4218 %
|
||
|
||
Double Excitation Contribution : 1.5782 %
|
||
|
||
||T1||/||T2|| : 7.8970
|
||
|
||
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 | 15 | | 0.989602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.025332 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.027592 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.030537 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.047864 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.057589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.198416
|
||
|
||
Printed all double excitations greater than 0.025125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7872 %
|
||
|
||
Double Excitation Contribution : 1.2128 %
|
||
|
||
||T1||/||T2|| : 9.0253
|
||
|
||
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 | 16 | | 0.990516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | -0.024230 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.031064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.198784
|
||
|
||
Printed all double excitations greater than 0.022025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.1700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5699 %
|
||
|
||
Double Excitation Contribution : 2.4301 %
|
||
|
||
||T1||/||T2|| : 6.3364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 12 | | -0.982374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 1 1 1 | 1 14 | 326 | -0.045961 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.040013 |
|
||
| 5 5 1 7 | 3 6 2 1 | 9 19 | 459 | -0.033247 |
|
||
| 1 5 5 7 | 5 4 1 1 | 21 17 | 421 | -0.033463 |
|
||
| 7 5 1 5 | 2 2 1 1 | 2 16 | 971 | 0.039923 |
|
||
| 8 5 2 5 | 1 1 1 1 | 5 15 | 955 | -0.033397 |
|
||
| 1 5 7 5 | 5 1 1 1 | 19 15 | 969 | 0.037911 |
|
||
| 7 5 2 6 | 1 2 1 1 | 3 14 | 1286 | -0.039347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.197555
|
||
|
||
Printed all double excitations greater than 0.031178
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
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 0.6864564818 18.6794310708
|
||
2 1.0099010695 27.4808060158
|
||
3 1.6076094067 43.7452772252
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -193.455846704864200
|
||
@@ 7 2 -193.132402117219868
|
||
@@ 7 3 -192.534693780006478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1343 % / 0.3410 %
|
||
|
||
||T1||/||T2|| : 14.4694
|
||
|
||
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 | 15 | | 0.996307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.020592 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.015292 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.023939 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.025218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.199524
|
||
|
||
|
||
Printed all double excitations greater than 0.013789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6126 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1263 % / 0.2611 %
|
||
|
||
||T1||/||T2|| : 16.0351
|
||
|
||
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 | 16 | | 0.990997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.014296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199612
|
||
|
||
|
||
Printed all double excitations greater than 0.012448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.7453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1234 % / 0.5383 %
|
||
|
||
||T1||/||T2|| : 12.2523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 12 | | 0.983643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.019810 |
|
||
| 5 5 1 7 | 3 6 2 1 | 9 19 | (-) 459 | 0.016431 |
|
||
| 1 5 5 7 | 5 4 1 1 | 21 17 | (-) 421 | 0.016491 |
|
||
| 7 5 1 5 | 2 2 1 1 | 2 16 | (-) 971 | 0.020346 |
|
||
| 8 5 2 5 | 1 1 1 1 | 5 15 | (-) 955 | -0.016282 |
|
||
| 1 5 7 5 | 5 1 1 1 | 19 15 | (-) 969 | 0.018851 |
|
||
| 7 5 2 6 | 1 2 1 1 | 3 14 | (-) 1286 | -0.018987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199337
|
||
|
||
|
||
Printed all double excitations greater than 0.016269
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no.547
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6131619212 16.6849846200
|
||
2 0.6165922293 16.7783280537
|
||
3 2.1441486282 58.3452521246
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -193.529141265529773
|
||
@@ 8 2 -193.525710957355557
|
||
@@ 8 3 -191.998154558526693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9725 %
|
||
|
||
Double Excitation Contribution : 1.0275 %
|
||
|
||
||T1||/||T2|| : 9.8143
|
||
|
||
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 | 10 | | 0.703296 |
|
||
| 3 6 | 1 1 | 8 | | 0.703292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.028091 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.025482 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.025482 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.028091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.198970
|
||
|
||
Printed all double excitations greater than 0.020274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9983 %
|
||
|
||
Double Excitation Contribution : 1.0017 %
|
||
|
||
||T1||/||T2|| : 9.9411
|
||
|
||
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 | 10 | | -0.703332 |
|
||
| 3 6 | 1 1 | 8 | | 0.703361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.028118 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.023601 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.023601 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.028118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.198996
|
||
|
||
Printed all double excitations greater than 0.020017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 58.3453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0002 %
|
||
|
||
Double Excitation Contribution : 99.9998 %
|
||
|
||
||T1||/||T2|| : 0.0015
|
||
|
||
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 | 10 | | -0.001080 |
|
||
| 3 6 | 1 1 | 8 | | 0.001080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.707032 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.707180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.000400
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no.547
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5845527605 15.9064897578
|
||
2 0.6184475690 16.8288144145
|
||
3 2.1441481497 58.3452391058
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -193.557750426173442
|
||
@@ 8 2 -193.523855617675849
|
||
@@ 8 3 -191.998155036957940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6841 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0893 % / 0.2266 %
|
||
|
||
||T1||/||T2|| : 17.7632
|
||
|
||
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 | 10 | | 0.705595 |
|
||
| 3 6 | 1 1 | 8 | | 0.705595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.012947 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.011655 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.011655 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.012947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9982
|
||
|
||
|
||
Printed all single excitations greater than 0.199684
|
||
|
||
|
||
Printed all double excitations greater than 0.011241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6613 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0942 % / 0.2445 %
|
||
|
||
||T1||/||T2|| : 17.1530
|
||
|
||
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 | 10 | | 0.705701 |
|
||
| 3 6 | 1 1 | 8 | | -0.705701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013162 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.012805 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.012805 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.013162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
|
||
Printed all single excitations greater than 0.199661
|
||
|
||
|
||
Printed all double excitations greater than 0.011640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 58.3452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0002 %
|
||
|
||
Double Excitation Contribution (+/-): 99.9998 % / 0.0000 %
|
||
|
||
||T1||/||T2|| : 0.0015
|
||
|
||
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 | 10 | | -0.001020 |
|
||
| 3 6 | 1 1 | 8 | | 0.001020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.999999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.000291
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -194.1423031867039128
|
||
Iter. 1: Coupled cluster CCSD energy : -194.1445244364873872
|
||
Iter. 2: Coupled cluster CCSD energy : -194.1477655125327999
|
||
Iter. 3: Coupled cluster CCSD energy : -194.1476813478060137
|
||
Iter. 4: Coupled cluster CCSD energy : -194.1476726865849400
|
||
Iter. 5: Coupled cluster CCSD energy : -194.1476670183698445
|
||
Iter. 6: Coupled cluster CCSD energy : -194.1476653978787397
|
||
Iter. 7: Coupled cluster CCSD energy : -194.1476653954629228
|
||
|
||
CCSD energy converged to within 0.10D-07 is -194.147665395463
|
||
Final 2-norm of the CC vector function: 4.20337659D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -193.8263702746
|
||
|
||
Total RSTAR energy: -194.1423031867
|
||
|
||
Total CCSD energy: -194.1476653955
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2021768472 32.7128960776
|
||
2 1.2890557909 35.0769923943
|
||
3 1.3818798399 37.6028632551
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -192.945488548259902
|
||
@@ 1 2 -192.858609604560741
|
||
@@ 1 3 -192.765785555577907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0670 %
|
||
|
||
Double Excitation Contribution : 1.9330 %
|
||
|
||
||T1||/||T2|| : 7.1227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.699509 |
|
||
| 7 7 | 1 1 | 23 | | -0.699510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.069805 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.069805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.198058
|
||
|
||
Printed all double excitations greater than 0.027806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.0770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7696 %
|
||
|
||
Double Excitation Contribution : 98.2304 %
|
||
|
||
||T1||/||T2|| : 0.1342
|
||
|
||
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 | 15 | | -0.052039 |
|
||
| 6 6 | 1 1 | 21 | | -0.083784 |
|
||
| 7 7 | 1 1 | 23 | | -0.083784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.403566 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.403566 |
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.780543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.026605
|
||
|
||
Printed all double excitations greater than 0.198222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.2050 %
|
||
|
||
Double Excitation Contribution : 20.7950 %
|
||
|
||
||T1||/||T2|| : 1.9516
|
||
|
||
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 | 6 | | 0.189938 |
|
||
| 5 5 | 1 1 | 15 | | 0.441473 |
|
||
| 6 6 | 1 1 | 21 | | 0.519217 |
|
||
| 7 7 | 1 1 | 23 | | 0.519213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.265441 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.265466 |
|
||
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.114635 |
|
||
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | -0.114644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.177994
|
||
|
||
Printed all double excitations greater than 0.091203
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
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 1.0921534607 29.7190074366
|
||
2 1.1507487990 31.3134676982
|
||
3 1.3129735311 35.7278272130
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -193.055511934715753
|
||
@@ 1 2 -192.996916596482265
|
||
@@ 1 3 -192.834691864337202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7305 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1286 % / 0.1410 %
|
||
|
||
||T1||/||T2|| : 19.2355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.689669 |
|
||
| 7 7 | 1 1 | 23 | | 0.689669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.018856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.199730
|
||
|
||
|
||
Printed all double excitations greater than 0.010383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5538 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0886 % / 0.3576 %
|
||
|
||
||T1||/||T2|| : 14.9370
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.703338 |
|
||
| 7 7 | 1 1 | 23 | | 0.703338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.033784 |
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.016410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199553
|
||
|
||
|
||
Printed all double excitations greater than 0.013360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0044 % / 99.7402 %
|
||
|
||
||T1||/||T2|| : 0.0506
|
||
|
||
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 | 11 | | -0.014460 |
|
||
| 3 3 | 1 1 | 13 | | 0.014460 |
|
||
| 6 6 | 1 1 | 21 | | -0.032620 |
|
||
| 7 7 | 1 1 | 23 | | 0.032620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | -0.990731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.010108
|
||
|
||
|
||
Printed all double excitations greater than 0.199744
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.5505825928 14.9821144728
|
||
2 1.4450161031 39.3208883720
|
||
3 1.5362444278 41.8033373643
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -193.597082802631604
|
||
@@ 2 2 -192.702649292325788
|
||
@@ 2 3 -192.611420967697597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7517 %
|
||
|
||
Double Excitation Contribution : 2.2483 %
|
||
|
||
||T1||/||T2|| : 6.5937
|
||
|
||
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 | 13 | | 0.987723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.031155 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.071215 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.054927 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.049783 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.035268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.197739
|
||
|
||
Printed all double excitations greater than 0.029989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.3209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0396 %
|
||
|
||
Double Excitation Contribution : 99.9604 %
|
||
|
||
||T1||/||T2|| : 0.0199
|
||
|
||
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 | 5 | | -0.011626 |
|
||
| 2 1 | 1 2 | 3 | | 0.009384 |
|
||
| 5 6 | 1 1 | 13 | | 0.012215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.686465 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.689905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.003979
|
||
|
||
Printed all double excitations greater than 0.199960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.8033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4888 %
|
||
|
||
Double Excitation Contribution : 99.5112 %
|
||
|
||
||T1||/||T2|| : 0.0701
|
||
|
||
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 | 5 | | -0.033583 |
|
||
| 2 1 | 1 2 | 3 | | 0.044224 |
|
||
| 5 6 | 1 1 | 13 | | 0.039002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.717091 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | 0.444720 |
|
||
| 2 1 7 7 | 1 3 1 1 | 10 17 | 1326 | 0.449126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.013983
|
||
|
||
Printed all double excitations greater than 0.199511
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5189011091 14.1200174455
|
||
2 1.4181190396 38.5889820408
|
||
3 1.4380875544 39.1323529709
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -193.628764286406124
|
||
@@ 2 2 -192.729546355907871
|
||
@@ 2 3 -192.709577841043995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3557 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1691 % / 0.4751 %
|
||
|
||
||T1||/||T2|| : 12.4181
|
||
|
||
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 | 13 | | 0.994527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.032116 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.022706 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.028137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
|
||
Printed all single excitations greater than 0.199355
|
||
|
||
|
||
Printed all double excitations greater than 0.016054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1095 %
|
||
|
||
Double Excitation Contribution (+/-): 32.3321 % / 67.5584 %
|
||
|
||
||T1||/||T2|| : 0.0331
|
||
|
||
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 | 5 | | 0.026367 |
|
||
| 2 1 | 1 2 | 3 | | 0.017875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.606892 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.560686 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.502513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.006618
|
||
|
||
|
||
Printed all double excitations greater than 0.199890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0205 %
|
||
|
||
Double Excitation Contribution (+/-): 28.1770 % / 71.8024 %
|
||
|
||
||T1||/||T2|| : 0.0143
|
||
|
||
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 | 5 | | -0.006848 |
|
||
| 1 2 | 2 1 | 6 | | 0.003358 |
|
||
| 2 1 | 1 2 | 3 | | -0.003737 |
|
||
| 5 6 | 1 1 | 13 | | -0.009772 |
|
||
| 5 6 | 2 1 | 14 | | -0.005803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.521357 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.527786 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.633194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.002866
|
||
|
||
|
||
Printed all double excitations greater than 0.199979
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.5505825963 14.9821145680
|
||
2 1.4450161207 39.3208888492
|
||
3 1.5362442125 41.8033315073
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -193.597082799135165
|
||
@@ 3 2 -192.702649274792265
|
||
@@ 3 3 -192.611421182938301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7517 %
|
||
|
||
Double Excitation Contribution : 2.2483 %
|
||
|
||
||T1||/||T2|| : 6.5937
|
||
|
||
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 | 14 | | 0.987723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.049783 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.054927 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.071215 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.031155 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.035268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.197739
|
||
|
||
Printed all double excitations greater than 0.029989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.3209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0396 %
|
||
|
||
Double Excitation Contribution : 99.9604 %
|
||
|
||
||T1||/||T2|| : 0.0199
|
||
|
||
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 | 6 | | -0.011627 |
|
||
| 3 1 | 1 2 | 3 | | 0.009384 |
|
||
| 5 7 | 1 1 | 14 | | 0.012215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.686430 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.689939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.003979
|
||
|
||
Printed all double excitations greater than 0.199960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.8033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4887 %
|
||
|
||
Double Excitation Contribution : 99.5113 %
|
||
|
||
||T1||/||T2|| : 0.0701
|
||
|
||
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 | 6 | | -0.033581 |
|
||
| 3 1 | 1 2 | 3 | | 0.044222 |
|
||
| 5 7 | 1 1 | 14 | | 0.039003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | 0.444905 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.716911 |
|
||
| 7 1 2 6 | 2 1 1 1 | 4 14 | 1287 | 0.449303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.013982
|
||
|
||
Printed all double excitations greater than 0.199511
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5189012277 14.1200206728
|
||
2 1.4181189729 38.5889802270
|
||
3 1.4380874297 39.1323495768
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -193.628764167806963
|
||
@@ 3 2 -192.729546422564738
|
||
@@ 3 3 -192.709577965772667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3557 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1691 % / 0.4751 %
|
||
|
||
||T1||/||T2|| : 12.4182
|
||
|
||
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 | 14 | | 0.994527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.028137 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.032116 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.022707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
|
||
Printed all single excitations greater than 0.199355
|
||
|
||
|
||
Printed all double excitations greater than 0.016053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1095 %
|
||
|
||
Double Excitation Contribution (+/-): 32.3314 % / 67.5591 %
|
||
|
||
||T1||/||T2|| : 0.0331
|
||
|
||
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 | 6 | | -0.026366 |
|
||
| 3 1 | 1 2 | 3 | | -0.017876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.606902 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.560681 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.502509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.006617
|
||
|
||
|
||
Printed all double excitations greater than 0.199890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0205 %
|
||
|
||
Double Excitation Contribution (+/-): 28.1784 % / 71.8011 %
|
||
|
||
||T1||/||T2|| : 0.0143
|
||
|
||
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 | 6 | | 0.006842 |
|
||
| 1 3 | 2 1 | 7 | | -0.003351 |
|
||
| 3 1 | 1 2 | 3 | | 0.003744 |
|
||
| 5 7 | 1 1 | 14 | | 0.009769 |
|
||
| 5 7 | 2 1 | 15 | | 0.005787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.527789 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.521364 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | -0.633174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.002863
|
||
|
||
|
||
Printed all double excitations greater than 0.199979
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1896175586 32.3711404502
|
||
2 1.2021761865 32.7128780992
|
||
3 1.3772227014 37.4761360702
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -192.958047836853723
|
||
@@ 4 2 -192.945489208951500
|
||
@@ 4 3 -192.770442694071363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1156 %
|
||
|
||
Double Excitation Contribution : 1.8844 %
|
||
|
||
||T1||/||T2|| : 7.2157
|
||
|
||
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 | 10 | | 0.699206 |
|
||
| 7 6 | 1 1 | 8 | | -0.699206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.047756 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.047756 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.047756 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.047756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
Printed all single excitations greater than 0.198107
|
||
|
||
Printed all double excitations greater than 0.027455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9489 %
|
||
|
||
Double Excitation Contribution : 3.0511 %
|
||
|
||
||T1||/||T2|| : 5.6370
|
||
|
||
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 | 10 | | 0.695511 |
|
||
| 7 6 | 1 1 | 8 | | 0.695511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.078724 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.060093 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.078724 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.060093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
Printed all single excitations greater than 0.196925
|
||
|
||
Printed all double excitations greater than 0.034935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.4761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1308 %
|
||
|
||
Double Excitation Contribution : 99.8692 %
|
||
|
||
||T1||/||T2|| : 0.0362
|
||
|
||
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 | 10 | | -0.025142 |
|
||
| 7 6 | 1 1 | 8 | | -0.025142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.864759 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.346877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9324
|
||
|
||
Printed all single excitations greater than 0.007234
|
||
|
||
Printed all double excitations greater than 0.199869
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1507487411 31.3134661228
|
||
2 1.1885777752 32.3428465049
|
||
3 1.3129735418 35.7278275043
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -192.996916654378481
|
||
@@ 4 2 -192.959087620244929
|
||
@@ 4 3 -192.834691853632791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5538 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0886 % / 0.3576 %
|
||
|
||
||T1||/||T2|| : 14.9370
|
||
|
||
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 | 10 | | 0.703338 |
|
||
| 7 6 | 1 1 | 8 | | 0.703338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.025097 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.025097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199553
|
||
|
||
|
||
Printed all double excitations greater than 0.013360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2962 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0968 % / 0.6070 %
|
||
|
||
||T1||/||T2|| : 11.8776
|
||
|
||
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 | 10 | | -0.703481 |
|
||
| 7 6 | 1 1 | 8 | | 0.703481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.039333 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.039333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.199295
|
||
|
||
|
||
Printed all double excitations greater than 0.016779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0044 % / 99.7402 %
|
||
|
||
||T1||/||T2|| : 0.0506
|
||
|
||
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 | 5 | | 0.014461 |
|
||
| 3 2 | 1 1 | 3 | | 0.014461 |
|
||
| 6 7 | 1 1 | 10 | | 0.032620 |
|
||
| 7 6 | 1 1 | 8 | | 0.032620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.476997 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.513734 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.476997 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.513734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.010108
|
||
|
||
|
||
Printed all double excitations greater than 0.199744
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
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 0.6107610438 16.6196534246
|
||
2 0.6750053208 18.3678291286
|
||
3 1.5572870001 42.3759348860
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -193.536904351616187
|
||
@@ 5 2 -193.472660074642562
|
||
@@ 5 3 -192.590378395321721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6218 %
|
||
|
||
Double Excitation Contribution : 1.3782 %
|
||
|
||
||T1||/||T2|| : 8.4592
|
||
|
||
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 | 22 | | -0.702032 |
|
||
| 3 7 | 1 1 | 24 | | 0.702032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.044412 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.044412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.198617
|
||
|
||
Printed all double excitations greater than 0.023479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5323 %
|
||
|
||
Double Excitation Contribution : 1.4677 %
|
||
|
||
||T1||/||T2|| : 8.1936
|
||
|
||
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 | 22 | | 0.700540 |
|
||
| 3 7 | 1 1 | 24 | | 0.700540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.027510 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.043418 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.027510 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.043418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
Printed all single excitations greater than 0.198527
|
||
|
||
Printed all double excitations greater than 0.024230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.3759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1837 %
|
||
|
||
Double Excitation Contribution : 3.8163 %
|
||
|
||
||T1||/||T2|| : 5.0203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 17 | | 0.344754 |
|
||
| 5 1 | 1 2 | 7 | | 0.915809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.060382 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.062214 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.062214 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.040535 |
|
||
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.040054 |
|
||
| 2 5 5 6 | 2 2 1 1 | 13 14 | 860 | 0.047435 |
|
||
| 4 5 6 7 | 1 2 1 1 | 14 15 | 1241 | 0.047435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.196147
|
||
|
||
Printed all double excitations greater than 0.039071
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
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 0.5413894611 14.7319566334
|
||
2 0.5825262760 15.8513463084
|
||
3 1.4439393014 39.2915871054
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -193.606275934357853
|
||
@@ 5 2 -193.565139119470786
|
||
@@ 5 3 -192.703726094095401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0888 % / 0.2354 %
|
||
|
||
||T1||/||T2|| : 17.5322
|
||
|
||
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 | 22 | | 0.703832 |
|
||
| 3 7 | 1 1 | 24 | | 0.703832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.013925 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.199675
|
||
|
||
|
||
Printed all double excitations greater than 0.011389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0781 % / 0.2859 %
|
||
|
||
||T1||/||T2|| : 16.5443
|
||
|
||
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 | 22 | | 0.705408 |
|
||
| 3 7 | 1 1 | 24 | | -0.705408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.015102 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014070 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.015102 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9980
|
||
|
||
|
||
Printed all single excitations greater than 0.199636
|
||
|
||
|
||
Printed all double excitations greater than 0.012067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.4993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0720 % / 86.4287 %
|
||
|
||
||T1||/||T2|| : 0.3950
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 17 | | -0.283319 |
|
||
| 5 1 | 1 2 | 7 | | -0.230434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | 0.651461 |
|
||
| 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | 0.651461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.073483
|
||
|
||
|
||
Printed all double excitations greater than 0.186012
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.6976291212 18.9834540531
|
||
2 1.0548914195 28.7050557158
|
||
3 1.3034373876 35.4683355469
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -193.450036274262061
|
||
@@ 6 2 -193.092773975963269
|
||
@@ 6 3 -192.844228007887295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7551 %
|
||
|
||
Double Excitation Contribution : 2.2449 %
|
||
|
||
||T1||/||T2|| : 6.5989
|
||
|
||
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 | 14 | | 0.986252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.050176 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.033203 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.038874 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.034049 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.069588 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.049518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.197742
|
||
|
||
Printed all double excitations greater than 0.029966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2024 %
|
||
|
||
Double Excitation Contribution : 1.7976 %
|
||
|
||
||T1||/||T2|| : 7.3911
|
||
|
||
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 | 15 | | 0.987763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.043664 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.032955 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.034124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.198194
|
||
|
||
Printed all double excitations greater than 0.026815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3140 %
|
||
|
||
Double Excitation Contribution : 99.6860 %
|
||
|
||
||T1||/||T2|| : 0.0561
|
||
|
||
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 | 14 | | 0.033279 |
|
||
| 1 6 | 2 1 | 15 | | 0.024036 |
|
||
| 2 5 | 1 1 | 12 | | 0.033795 |
|
||
| 5 2 | 1 1 | 5 | | -0.016726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.729833 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.635620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.011208
|
||
|
||
Printed all double excitations greater than 0.199686
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.6837732600 18.6064168894
|
||
2 1.0074951266 27.4153369794
|
||
3 1.2754874992 34.7077803959
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -193.463892135497986
|
||
@@ 6 2 -193.140170268870236
|
||
@@ 6 3 -192.872177896257455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1278 % / 0.4576 %
|
||
|
||
||T1||/||T2|| : 13.0319
|
||
|
||
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 | 14 | | 0.995723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.016630 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.021264 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.018860 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.027731 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.017871 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.025689 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.015536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
|
||
Printed all single excitations greater than 0.199414
|
||
|
||
|
||
Printed all double excitations greater than 0.015302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4962 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1354 % / 0.3684 %
|
||
|
||
||T1||/||T2|| : 14.0528
|
||
|
||
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 | 15 | | 0.990526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.015242 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.017843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199496
|
||
|
||
|
||
Printed all double excitations greater than 0.014196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3215 %
|
||
|
||
Double Excitation Contribution (+/-): 13.2740 % / 86.4045 %
|
||
|
||
||T1||/||T2|| : 0.0568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 12 | | 0.052060 |
|
||
| 5 2 | 1 1 | 5 | | 0.019454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.555638 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.359728 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.719480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.011340
|
||
|
||
|
||
Printed all double excitations greater than 0.199678
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.6976291213 18.9834540557
|
||
2 1.0548914194 28.7050557135
|
||
3 1.3034373902 35.4683356171
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -193.450036274165598
|
||
@@ 7 2 -193.092773976045891
|
||
@@ 7 3 -192.844228005308366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7551 %
|
||
|
||
Double Excitation Contribution : 2.2449 %
|
||
|
||
||T1||/||T2|| : 6.5989
|
||
|
||
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 | 15 | | 0.986252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.033203 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.050176 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.038874 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.034049 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.049518 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.069588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.197742
|
||
|
||
Printed all double excitations greater than 0.029966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2024 %
|
||
|
||
Double Excitation Contribution : 1.7976 %
|
||
|
||
||T1||/||T2|| : 7.3911
|
||
|
||
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 | 16 | | 0.987763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.043663 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.032956 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.034124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.198194
|
||
|
||
Printed all double excitations greater than 0.026815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3140 %
|
||
|
||
Double Excitation Contribution : 99.6860 %
|
||
|
||
||T1||/||T2|| : 0.0561
|
||
|
||
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 | 15 | | 0.033279 |
|
||
| 1 7 | 2 1 | 16 | | 0.024036 |
|
||
| 3 5 | 1 1 | 12 | | 0.033795 |
|
||
| 5 3 | 1 1 | 6 | | -0.016726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.729591 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.635862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.011208
|
||
|
||
Printed all double excitations greater than 0.199686
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.6837732594 18.6064168741
|
||
2 1.0074951267 27.4153369836
|
||
3 1.2754874995 34.7077804049
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -193.463892136061503
|
||
@@ 7 2 -193.140170268713291
|
||
@@ 7 3 -192.872177895927592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1278 % / 0.4576 %
|
||
|
||
||T1||/||T2|| : 13.0319
|
||
|
||
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 | 15 | | 0.995723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.016630 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.015536 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.021264 |
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.017871 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.018860 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.025689 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.027731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
|
||
Printed all single excitations greater than 0.199414
|
||
|
||
|
||
Printed all double excitations greater than 0.015302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4962 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1354 % / 0.3684 %
|
||
|
||
||T1||/||T2|| : 14.0528
|
||
|
||
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 | 16 | | 0.990526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.015242 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.017843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199496
|
||
|
||
|
||
Printed all double excitations greater than 0.014196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3215 %
|
||
|
||
Double Excitation Contribution (+/-): 13.2740 % / 86.4045 %
|
||
|
||
||T1||/||T2|| : 0.0568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 12 | | 0.052060 |
|
||
| 5 3 | 1 1 | 6 | | 0.019454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.555634 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.359728 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.719483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.011340
|
||
|
||
|
||
Printed all double excitations greater than 0.199678
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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 0.6107610439 16.6196534273
|
||
2 0.6139410462 16.7061856900
|
||
3 1.4354756917 39.0612805712
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -193.536904351515346
|
||
@@ 8 2 -193.533724349277009
|
||
@@ 8 3 -192.712189703751704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6218 %
|
||
|
||
Double Excitation Contribution : 1.3782 %
|
||
|
||
||T1||/||T2|| : 8.4592
|
||
|
||
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 | 10 | | 0.702032 |
|
||
| 3 6 | 1 1 | 8 | | 0.702032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035967 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.028978 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.028978 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.035967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.198617
|
||
|
||
Printed all double excitations greater than 0.023479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6748 %
|
||
|
||
Double Excitation Contribution : 1.3252 %
|
||
|
||
||T1||/||T2|| : 8.6292
|
||
|
||
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 | 10 | | -0.702182 |
|
||
| 3 6 | 1 1 | 8 | | 0.702181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035871 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.026393 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.026393 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.035871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.198670
|
||
|
||
Printed all double excitations greater than 0.023023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.0613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0007 %
|
||
|
||
Double Excitation Contribution : 99.9993 %
|
||
|
||
||T1||/||T2|| : 0.0027
|
||
|
||
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 | 10 | | -0.001833 |
|
||
| 3 6 | 1 1 | 8 | | 0.001833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.703518 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.703526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.000400
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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 0.5825262760 15.8513463084
|
||
2 0.6161571227 16.7664881988
|
||
3 1.4031852251 38.1826122793
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -193.565139119470786
|
||
@@ 8 2 -193.531508272789381
|
||
@@ 8 3 -192.744480170313039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0781 % / 0.2859 %
|
||
|
||
||T1||/||T2|| : 16.5443
|
||
|
||
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 | 10 | | 0.705408 |
|
||
| 3 6 | 1 1 | 8 | | 0.705408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015608 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.013564 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.013564 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9980
|
||
|
||
|
||
Printed all single excitations greater than 0.199636
|
||
|
||
|
||
Printed all double excitations greater than 0.012067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0833 % / 0.3118 %
|
||
|
||
||T1||/||T2|| : 15.8788
|
||
|
||
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 | 10 | | 0.705485 |
|
||
| 3 6 | 1 1 | 8 | | -0.705485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.015643 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.014759 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.014759 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9982
|
||
|
||
|
||
Printed all single excitations greater than 0.199605
|
||
|
||
|
||
Printed all double excitations greater than 0.012571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.1826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0001 %
|
||
|
||
Double Excitation Contribution (+/-): 98.9351 % / 1.0648 %
|
||
|
||
||T1||/||T2|| : 0.0011
|
||
|
||
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 | 10 | | 0.000304 |
|
||
| 2 7 | 2 1 | 11 | | 0.000550 |
|
||
| 3 6 | 1 1 | 8 | | -0.000304 |
|
||
| 3 6 | 2 1 | 9 | | -0.000550 |
|
||
| 6 3 | 1 1 | 5 | | -0.000462 |
|
||
| 7 2 | 1 1 | 3 | | 0.000462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.990016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.000221
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -194.1476653954629228
|
||
Iter. 1: Coupled cluster CC3 energy : -194.1509531624051021
|
||
Iter. 2: Coupled cluster CC3 energy : -194.1508418403978737
|
||
Iter. 3: Coupled cluster CC3 energy : -194.1508889941110567
|
||
Iter. 4: Coupled cluster CC3 energy : -194.1508922344413293
|
||
Iter. 5: Coupled cluster CC3 energy : -194.1508916261031175
|
||
Iter. 6: Coupled cluster CC3 energy : -194.1508916907380353
|
||
Iter. 7: Coupled cluster CC3 energy : -194.1508916824247422
|
||
|
||
CC3 energy converged to within 0.10D-07 is -194.150891682425
|
||
Final 2-norm of the CC vector function: 5.86209608D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -193.8263702746
|
||
|
||
Total RSTAR energy: -194.1476653955
|
||
|
||
Total CC3 energy: -194.1508916824
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
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= 1.381880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1839181208 32.2160508591
|
||
2 1.1889996554 32.3543264480
|
||
3 1.1971628734 32.5764589098
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -192.966973561592965
|
||
@@ 1 2 -192.961892027048208
|
||
@@ 1 3 -192.953728809031531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3501 %
|
||
|
||
Double Excitation Contribution : 99.6499 %
|
||
|
||
||T1||/||T2|| : 0.0593
|
||
|
||
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 | 15 | | -0.024348 |
|
||
| 6 6 | 1 1 | 21 | | -0.036669 |
|
||
| 7 7 | 1 1 | 23 | | -0.036669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.385161 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.385162 |
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.814436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.011833
|
||
|
||
Printed all double excitations greater than 0.199650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.4966 %
|
||
|
||
Double Excitation Contribution : 92.5034 %
|
||
|
||
||T1||/||T2|| : 0.2847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.193380 |
|
||
| 7 7 | 1 1 | 23 | | 0.193377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.623722 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.623725 |
|
||
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.225992 |
|
||
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.225992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.054760
|
||
|
||
Printed all double excitations greater than 0.192357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.5765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7146 %
|
||
|
||
Double Excitation Contribution : 8.2854 %
|
||
|
||
||T1||/||T2|| : 3.3271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.676395 |
|
||
| 7 7 | 1 1 | 23 | | -0.676395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.110600 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.110600 |
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.141419 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.141421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.191535
|
||
|
||
Printed all double excitations greater than 0.057569
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.197163
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.187902 32.324468
|
||
2 1.195968 32.543944
|
||
3 1.199518 32.640546
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.199518
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.187856 32.323217
|
||
2 1.195930 32.542922
|
||
3 1.199449 32.638677
|
||
|
||
Converged root to diff. 0.000069 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -192.951442324017648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3653 %
|
||
|
||
Double Excitation Contribution : 99.6347 %
|
||
|
||
||T1||/||T2|| : 0.0606
|
||
|
||
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 | 15 | | -0.024447 |
|
||
| 6 6 | 1 1 | 21 | | -0.037618 |
|
||
| 7 7 | 1 1 | 23 | | -0.037618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.386128 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.386128 |
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.813324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.012089
|
||
|
||
Printed all double excitations greater than 0.199634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.5429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.9119 %
|
||
|
||
Double Excitation Contribution : 30.0881 %
|
||
|
||
||T1||/||T2|| : 1.5243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.590553 |
|
||
| 7 7 | 1 1 | 23 | | 0.590553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.342561 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.342561 |
|
||
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.117476 |
|
||
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.117475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.167227
|
||
|
||
Printed all double excitations greater than 0.109705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.3387 %
|
||
|
||
Double Excitation Contribution : 60.6613 %
|
||
|
||
||T1||/||T2|| : 0.8053
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.442992 |
|
||
| 7 7 | 1 1 | 23 | | -0.442992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.488000 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.488000 |
|
||
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.187754 |
|
||
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.187754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.125441
|
||
|
||
Printed all double excitations greater than 0.155771
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.195930
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.187926 32.325122
|
||
2 1.195993 32.544619
|
||
|
||
Converged root to diff. -0.000062 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -192.954898885917231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3653 %
|
||
|
||
Double Excitation Contribution : 99.6347 %
|
||
|
||
||T1||/||T2|| : 0.0606
|
||
|
||
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 | 15 | | -0.024447 |
|
||
| 6 6 | 1 1 | 21 | | -0.037618 |
|
||
| 7 7 | 1 1 | 23 | | -0.037619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.386128 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.386129 |
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.813324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.012089
|
||
|
||
Printed all double excitations greater than 0.199634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.5446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.4249 %
|
||
|
||
Double Excitation Contribution : 28.5751 %
|
||
|
||
||T1||/||T2|| : 1.5810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.596909 |
|
||
| 7 7 | 1 1 | 23 | | 0.596909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.332639 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.332639 |
|
||
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.113742 |
|
||
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.113743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.169026
|
||
|
||
Printed all double excitations greater than 0.106911
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.187926
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.188086 32.329461
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.188086
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.188083 32.329377
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -192.962808916432977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3656 %
|
||
|
||
Double Excitation Contribution : 99.6344 %
|
||
|
||
||T1||/||T2|| : 0.0606
|
||
|
||
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 | 15 | | -0.024453 |
|
||
| 6 6 | 1 1 | 21 | | -0.037635 |
|
||
| 7 7 | 1 1 | 23 | | -0.037636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.386130 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.386130 |
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.813314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.012093
|
||
|
||
Printed all double excitations greater than 0.199634
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
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= 1.312974
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0915357250 29.7021979914
|
||
2 1.1484229211 31.2501773428
|
||
3 1.2045860750 32.7784544999
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -193.059355957442563
|
||
@@ 1 2 -193.002468761279943
|
||
@@ 1 3 -192.946305607456196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6455 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2055 % / 0.1490 %
|
||
|
||
||T1||/||T2|| : 16.7645
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.689832 |
|
||
| 7 7 | 1 1 | 23 | | 0.689832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.033043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.199645
|
||
|
||
|
||
Printed all double excitations greater than 0.011909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0981 % / 0.7963 %
|
||
|
||
||T1||/||T2|| : 10.5269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.701763 |
|
||
| 7 7 | 1 1 | 23 | | 0.701763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.059973 |
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.045777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199104
|
||
|
||
|
||
Printed all double excitations greater than 0.018914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0061 % / 97.6529 %
|
||
|
||
||T1||/||T2|| : 0.1548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.106501 |
|
||
| 7 7 | 1 1 | 23 | | 0.106501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | -0.982433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.030601
|
||
|
||
|
||
Printed all double excitations greater than 0.197645
|
||
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= 1.204586
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.091561 29.702886
|
||
2 1.148517 31.252735
|
||
3 1.206936 32.842404
|
||
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= 1.206936
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.091561 29.702881
|
||
2 1.148516 31.252703
|
||
3 1.206886 32.841051
|
||
|
||
Converged root to diff. 0.000050 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -192.944005222917355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2019 % / 0.1489 %
|
||
|
||
||T1||/||T2|| : 16.8537
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.689823 |
|
||
| 7 7 | 1 1 | 23 | | 0.689823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.032513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.199649
|
||
|
||
|
||
Printed all double excitations greater than 0.011846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0977 % / 0.7678 %
|
||
|
||
||T1||/||T2|| : 10.7022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.701863 |
|
||
| 7 7 | 1 1 | 23 | | 0.701863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.058896 |
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.044062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199133
|
||
|
||
|
||
Printed all double excitations greater than 0.018607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1442 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0059 % / 97.8499 %
|
||
|
||
||T1||/||T2|| : 0.1480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.101839 |
|
||
| 7 7 | 1 1 | 23 | | 0.101839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | -0.983396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.029286
|
||
|
||
|
||
Printed all double excitations greater than 0.197844
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.148516
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.091572 29.703188
|
||
2 1.148562 31.253960
|
||
|
||
Converged root to diff. -0.000046 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -193.002329762024743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6497 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2015 % / 0.1488 %
|
||
|
||
||T1||/||T2|| : 16.8666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.689825 |
|
||
| 7 7 | 1 1 | 23 | | 0.689825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.032454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.199649
|
||
|
||
|
||
Printed all double excitations greater than 0.011837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1469 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0976 % / 0.7555 %
|
||
|
||
||T1||/||T2|| : 10.7807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.701906 |
|
||
| 7 7 | 1 1 | 23 | | 0.701906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.058257 |
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.043529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199145
|
||
|
||
|
||
Printed all double excitations greater than 0.018472
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.091572
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.091588 29.703633
|
||
|
||
Converged root to diff. -0.000016 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -193.059303214980588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1982 % / 0.1487 %
|
||
|
||
||T1||/||T2|| : 16.9491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.689824 |
|
||
| 7 7 | 1 1 | 23 | | 0.689824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.031957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.199653
|
||
|
||
|
||
Printed all double excitations greater than 0.011780
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.536244
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5561237870 15.1328980372
|
||
2 1.3138431786 35.7514915244
|
||
3 1.3649846763 37.1431224684
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -193.594767895394398
|
||
@@ 2 2 -192.837048503829834
|
||
@@ 2 3 -192.785907006092430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3889 %
|
||
|
||
Double Excitation Contribution : 2.6111 %
|
||
|
||
||T1||/||T2|| : 6.1073
|
||
|
||
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 | 13 | | 0.985853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.034043 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.076964 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.060214 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.054615 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.041520 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.034058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.197372
|
||
|
||
Printed all double excitations greater than 0.032318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0193 %
|
||
|
||
Double Excitation Contribution : 99.9807 %
|
||
|
||
||T1||/||T2|| : 0.0139
|
||
|
||
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 | 5 | | -0.007927 |
|
||
| 2 1 | 1 2 | 3 | | 0.004989 |
|
||
| 5 6 | 1 1 | 13 | | 0.009213 |
|
||
| 5 6 | 2 1 | 14 | | 0.003122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.631809 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.744504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.002781
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.1431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.490892 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | 0.490887 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.490888 |
|
||
| 2 1 7 7 | 1 3 1 1 | 10 17 | 1326 | 0.490888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.364985
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555811 15.124386
|
||
2 1.319031 35.892664
|
||
3 1.369905 37.277005
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.369905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555821 15.124648
|
||
2 1.318897 35.889010
|
||
3 1.369770 37.273329
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.369770
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555820 15.124640
|
||
2 1.318901 35.889111
|
||
3 1.369773 37.273431
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -192.781118272149882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4058 %
|
||
|
||
Double Excitation Contribution : 2.5942 %
|
||
|
||
||T1||/||T2|| : 6.1276
|
||
|
||
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 | 13 | | 0.985939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.033900 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.076726 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059976 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.054386 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.041203 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.033745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.197389
|
||
|
||
Printed all double excitations greater than 0.032213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0200 %
|
||
|
||
Double Excitation Contribution : 99.9800 %
|
||
|
||
||T1||/||T2|| : 0.0142
|
||
|
||
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 | 5 | | -0.008059 |
|
||
| 2 1 | 1 2 | 3 | | 0.005080 |
|
||
| 5 6 | 1 1 | 13 | | 0.009431 |
|
||
| 5 6 | 2 1 | 14 | | 0.003067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.634710 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.741944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.002831
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.2734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.490832 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | 0.490832 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.490832 |
|
||
| 2 1 7 7 | 1 3 1 1 | 10 17 | 1326 | 0.490832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
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= 1.318901
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555735 15.122315
|
||
2 1.320339 35.928264
|
||
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= 1.320339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555738 15.122389
|
||
2 1.320301 35.927222
|
||
|
||
Converged root to diff. 0.000038 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -192.830590509721702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4100 %
|
||
|
||
Double Excitation Contribution : 2.5900 %
|
||
|
||
||T1||/||T2|| : 6.1327
|
||
|
||
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 | 13 | | 0.985961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.033869 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.076670 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059922 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.054332 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.041122 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.033671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.197393
|
||
|
||
Printed all double excitations greater than 0.032187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.9272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0202 %
|
||
|
||
Double Excitation Contribution : 99.9798 %
|
||
|
||
||T1||/||T2|| : 0.0142
|
||
|
||
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 | 5 | | -0.008094 |
|
||
| 2 1 | 1 2 | 3 | | 0.005110 |
|
||
| 5 6 | 1 1 | 13 | | 0.009479 |
|
||
| 5 6 | 2 1 | 14 | | 0.003053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.635429 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.741301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.002844
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.555738
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.554702 15.094200
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.554702
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.554700 15.094164
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -193.596191352619059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4681 %
|
||
|
||
Double Excitation Contribution : 2.5319 %
|
||
|
||
||T1||/||T2|| : 6.2045
|
||
|
||
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 | 13 | | 0.986259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.033389 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.075787 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059072 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.053545 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.040095 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.032641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.197452
|
||
|
||
Printed all double excitations greater than 0.031824
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.438088
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5247495002 14.2791602629
|
||
2 1.2929607954 35.1832529710
|
||
3 1.3062456659 35.5447526874
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -193.626142182262441
|
||
@@ 2 2 -192.857930887064413
|
||
@@ 2 3 -192.844646016523541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1963 % / 0.5494 %
|
||
|
||
||T1||/||T2|| : 11.5365
|
||
|
||
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 | 13 | | 0.993965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.034818 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025013 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030706 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.017419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199253
|
||
|
||
|
||
Printed all double excitations greater than 0.017272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.1833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0402 %
|
||
|
||
Double Excitation Contribution (+/-): 52.1237 % / 47.8361 %
|
||
|
||
||T1||/||T2|| : 0.0200
|
||
|
||
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 | 5 | | 0.017817 |
|
||
| 2 1 | 1 2 | 3 | | 0.008358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.519735 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.714602 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.264951 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.343442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.004009
|
||
|
||
|
||
Printed all double excitations greater than 0.199960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0309 %
|
||
|
||
Double Excitation Contribution (+/-): 13.8542 % / 86.1148 %
|
||
|
||
||T1||/||T2|| : 0.0176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | -0.010856 |
|
||
| 2 1 | 1 2 | 3 | | -0.004148 |
|
||
| 5 6 | 1 1 | 13 | | -0.011768 |
|
||
| 5 6 | 2 1 | 14 | | -0.004920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.241138 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.366745 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.466561 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.744890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.003518
|
||
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.306246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524506 14.272539
|
||
2 1.296686 35.284614
|
||
3 1.310106 35.649807
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.310106
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524516 14.272793
|
||
2 1.296581 35.281754
|
||
3 1.309997 35.646835
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.309997
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524515 14.272786
|
||
2 1.296584 35.281835
|
||
3 1.310000 35.646920
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -192.840891453427503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1954 % / 0.5468 %
|
||
|
||
||T1||/||T2|| : 11.5645
|
||
|
||
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 | 13 | | 0.993984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.034730 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024931 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030622 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.017312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199256
|
||
|
||
|
||
Printed all double excitations greater than 0.017230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0416 %
|
||
|
||
Double Excitation Contribution (+/-): 51.1589 % / 48.7994 %
|
||
|
||
||T1||/||T2|| : 0.0204
|
||
|
||
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 | 5 | | 0.018107 |
|
||
| 2 1 | 1 2 | 3 | | 0.008551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.524587 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.707878 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.259484 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.353623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.004082
|
||
|
||
|
||
Printed all double excitations greater than 0.199958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0302 %
|
||
|
||
Double Excitation Contribution (+/-): 14.6219 % / 85.3480 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
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 | 5 | | -0.010651 |
|
||
| 2 1 | 1 2 | 3 | | -0.004077 |
|
||
| 5 6 | 1 1 | 13 | | -0.011641 |
|
||
| 5 6 | 2 1 | 14 | | -0.004954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.233772 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.376755 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.470355 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.739819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.003474
|
||
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
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= 1.296584
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524483 14.271904
|
||
2 1.296948 35.291757
|
||
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= 1.296948
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524484 14.271928
|
||
2 1.296938 35.291488
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -192.853953315320155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1953 % / 0.5468 %
|
||
|
||
||T1||/||T2|| : 11.5646
|
||
|
||
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 | 13 | | 0.993984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.034730 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024931 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030622 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.017312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199256
|
||
|
||
|
||
Printed all double excitations greater than 0.017230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0417 %
|
||
|
||
Double Excitation Contribution (+/-): 51.1568 % / 48.8016 %
|
||
|
||
||T1||/||T2|| : 0.0204
|
||
|
||
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 | 5 | | 0.018110 |
|
||
| 2 1 | 1 2 | 3 | | 0.008549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.524599 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.707859 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.259482 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.353631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.004082
|
||
|
||
|
||
Printed all double excitations greater than 0.199958
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.524484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523393 14.242257
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.523393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523392 14.242209
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -193.627500130312598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1907 % / 0.5345 %
|
||
|
||
||T1||/||T2|| : 11.6998
|
||
|
||
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 | 13 | | 0.994075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.034298 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024531 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199273
|
||
|
||
|
||
Printed all double excitations greater than 0.017032
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.536244
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5561237291 15.1328964601
|
||
2 1.3138431771 35.7514914835
|
||
3 1.4009229591 38.1210528898
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -193.594767953352090
|
||
@@ 3 2 -192.837048505331211
|
||
@@ 3 3 -192.749968723281427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3889 %
|
||
|
||
Double Excitation Contribution : 2.6111 %
|
||
|
||
||T1||/||T2|| : 6.1073
|
||
|
||
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 | 14 | | 0.985853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.054615 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.060216 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.076962 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.034044 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.034057 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.041520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.197372
|
||
|
||
Printed all double excitations greater than 0.032317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0193 %
|
||
|
||
Double Excitation Contribution : 99.9807 %
|
||
|
||
||T1||/||T2|| : 0.0139
|
||
|
||
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 | 6 | | -0.007927 |
|
||
| 3 1 | 1 2 | 3 | | 0.004989 |
|
||
| 5 7 | 1 1 | 14 | | 0.009213 |
|
||
| 5 7 | 2 1 | 15 | | 0.003122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.631811 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.744502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.002781
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.1211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4322 %
|
||
|
||
Double Excitation Contribution : 99.5678 %
|
||
|
||
||T1||/||T2|| : 0.0659
|
||
|
||
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 | 6 | | -0.023934 |
|
||
| 3 1 | 1 2 | 3 | | 0.015584 |
|
||
| 5 7 | 1 1 | 14 | | 0.057129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | 0.641949 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.731176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.013148
|
||
|
||
Printed all double excitations greater than 0.199567
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.400923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555874 15.126094
|
||
2 1.317983 35.864134
|
||
3 1.368910 37.249939
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.368910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555820 15.124619
|
||
2 1.318912 35.889429
|
||
3 1.369797 37.274078
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.369797
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555821 15.124666
|
||
2 1.318888 35.888769
|
||
3 1.369773 37.273415
|
||
|
||
Converged root to diff. 0.000024 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -192.781118852300807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4054 %
|
||
|
||
Double Excitation Contribution : 2.5946 %
|
||
|
||
||T1||/||T2|| : 6.1272
|
||
|
||
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 | 14 | | 0.985938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.054394 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059986 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.076733 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.033908 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.033751 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.041210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.197388
|
||
|
||
Printed all double excitations greater than 0.032215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8888 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0200 %
|
||
|
||
Double Excitation Contribution : 99.9800 %
|
||
|
||
||T1||/||T2|| : 0.0142
|
||
|
||
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 | 6 | | -0.008060 |
|
||
| 3 1 | 1 2 | 3 | | 0.005082 |
|
||
| 5 7 | 1 1 | 14 | | 0.009422 |
|
||
| 5 7 | 2 1 | 15 | | 0.003069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.634618 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.742020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.002830
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.2734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | 0.490839 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.490832 |
|
||
| 7 1 2 6 | 2 1 1 1 | 4 14 | 1287 | 0.490839 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.490839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
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= 1.318888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555735 15.122319
|
||
2 1.320341 35.928295
|
||
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= 1.320341
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555738 15.122394
|
||
2 1.320302 35.927244
|
||
|
||
Converged root to diff. 0.000039 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -192.830589719595224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4101 %
|
||
|
||
Double Excitation Contribution : 2.5899 %
|
||
|
||
||T1||/||T2|| : 6.1328
|
||
|
||
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 | 14 | | 0.985962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.054331 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059920 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.076668 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.033868 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.033666 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.041123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.197393
|
||
|
||
Printed all double excitations greater than 0.032186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.9272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0202 %
|
||
|
||
Double Excitation Contribution : 99.9798 %
|
||
|
||
||T1||/||T2|| : 0.0142
|
||
|
||
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 | 6 | | -0.008100 |
|
||
| 3 1 | 1 2 | 3 | | 0.005108 |
|
||
| 5 7 | 1 1 | 14 | | 0.009484 |
|
||
| 5 7 | 2 1 | 15 | | 0.003054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.635431 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.741298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.002845
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.555738
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.554702 15.094199
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.554702
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.554700 15.094163
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -193.596191365575663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4681 %
|
||
|
||
Double Excitation Contribution : 2.5319 %
|
||
|
||
||T1||/||T2|| : 6.2045
|
||
|
||
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 | 14 | | 0.986259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.053545 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059072 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.075787 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.033389 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.032641 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.040095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.197452
|
||
|
||
Printed all double excitations greater than 0.031824
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.438087
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5247494998 14.2791602523
|
||
2 1.2929607988 35.1832530641
|
||
3 1.3062456698 35.5447527931
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -193.626142182650682
|
||
@@ 3 2 -192.857930883640819
|
||
@@ 3 3 -192.844646012640681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1963 % / 0.5494 %
|
||
|
||
||T1||/||T2|| : 11.5365
|
||
|
||
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 | 14 | | 0.993965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030706 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.034818 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025013 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.017419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199253
|
||
|
||
|
||
Printed all double excitations greater than 0.017272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.1833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0402 %
|
||
|
||
Double Excitation Contribution (+/-): 52.1237 % / 47.8361 %
|
||
|
||
||T1||/||T2|| : 0.0200
|
||
|
||
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 | 6 | | -0.017817 |
|
||
| 3 1 | 1 2 | 3 | | -0.008358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.264952 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.519734 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.714602 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.343442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.004009
|
||
|
||
|
||
Printed all double excitations greater than 0.199960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0309 %
|
||
|
||
Double Excitation Contribution (+/-): 13.8542 % / 86.1148 %
|
||
|
||
||T1||/||T2|| : 0.0176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.010856 |
|
||
| 3 1 | 1 2 | 3 | | 0.004147 |
|
||
| 5 7 | 1 1 | 14 | | 0.011768 |
|
||
| 5 7 | 2 1 | 15 | | 0.004920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.466569 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.241146 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.366745 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | -0.744882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.003518
|
||
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.306246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524506 14.272539
|
||
2 1.296686 35.284614
|
||
3 1.310106 35.649807
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.310106
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524516 14.272793
|
||
2 1.296581 35.281754
|
||
3 1.309997 35.646835
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.309997
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524515 14.272786
|
||
2 1.296584 35.281835
|
||
3 1.310000 35.646920
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -192.840891453274963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1954 % / 0.5468 %
|
||
|
||
||T1||/||T2|| : 11.5645
|
||
|
||
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 | 14 | | 0.993984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030622 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.034730 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024931 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.017312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199256
|
||
|
||
|
||
Printed all double excitations greater than 0.017230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0416 %
|
||
|
||
Double Excitation Contribution (+/-): 51.1589 % / 48.7994 %
|
||
|
||
||T1||/||T2|| : 0.0204
|
||
|
||
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 | 6 | | -0.018107 |
|
||
| 3 1 | 1 2 | 3 | | -0.008551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.259485 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.524586 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.707878 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.353623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.004082
|
||
|
||
|
||
Printed all double excitations greater than 0.199958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0302 %
|
||
|
||
Double Excitation Contribution (+/-): 14.6219 % / 85.3480 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
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 | 6 | | 0.010651 |
|
||
| 3 1 | 1 2 | 3 | | 0.004077 |
|
||
| 5 7 | 1 1 | 14 | | 0.011641 |
|
||
| 5 7 | 2 1 | 15 | | 0.004954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.470361 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.233779 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.376755 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | -0.739813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.003474
|
||
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
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= 1.296584
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524483 14.271904
|
||
2 1.296948 35.291757
|
||
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= 1.296948
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524484 14.271928
|
||
2 1.296938 35.291488
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -192.853953315009846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1953 % / 0.5468 %
|
||
|
||
||T1||/||T2|| : 11.5646
|
||
|
||
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 | 14 | | 0.993984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030622 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.034730 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024931 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.017312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199256
|
||
|
||
|
||
Printed all double excitations greater than 0.017230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0417 %
|
||
|
||
Double Excitation Contribution (+/-): 51.1568 % / 48.8016 %
|
||
|
||
||T1||/||T2|| : 0.0204
|
||
|
||
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 | 6 | | -0.018110 |
|
||
| 3 1 | 1 2 | 3 | | -0.008549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.259483 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.524598 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.707859 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.353632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.004082
|
||
|
||
|
||
Printed all double excitations greater than 0.199958
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.524484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523393 14.242257
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.523393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523392 14.242209
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -193.627500130240094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1907 % / 0.5345 %
|
||
|
||
||T1||/||T2|| : 11.6998
|
||
|
||
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 | 14 | | 0.994075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030209 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.034298 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199273
|
||
|
||
|
||
Printed all double excitations greater than 0.017032
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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= 1.377223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1866164627 32.2894764759
|
||
2 1.1892280558 32.3605415403
|
||
3 1.1971838174 32.5770288257
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -192.964275219744223
|
||
@@ 4 2 -192.961663626600625
|
||
@@ 4 3 -192.953707865006237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1166 %
|
||
|
||
Double Excitation Contribution : 3.8834 %
|
||
|
||
||T1||/||T2|| : 4.9750
|
||
|
||
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 | 10 | | 0.691998 |
|
||
| 7 6 | 1 1 | 8 | | -0.691998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.085010 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.085010 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.085010 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.085010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
Printed all single excitations greater than 0.196078
|
||
|
||
Printed all double excitations greater than 0.039413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1767 %
|
||
|
||
Double Excitation Contribution : 95.8233 %
|
||
|
||
||T1||/||T2|| : 0.2088
|
||
|
||
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 | 10 | | -0.144342 |
|
||
| 7 6 | 1 1 | 8 | | -0.144342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.908106 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.328995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.040874
|
||
|
||
Printed all double excitations greater than 0.195779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.5770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2617 %
|
||
|
||
Double Excitation Contribution : 14.7383 %
|
||
|
||
||T1||/||T2|| : 2.4052
|
||
|
||
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 | 10 | | 0.652166 |
|
||
| 7 6 | 1 1 | 8 | | 0.652166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.219748 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.101065 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.157026 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.115725 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.157026 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.115725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.184675
|
||
|
||
Printed all double excitations greater than 0.076781
|
||
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= 1.197184
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.186805 32.294602
|
||
2 1.195968 32.543950
|
||
3 1.199518 32.640534
|
||
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= 1.199518
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.186803 32.294542
|
||
2 1.195927 32.542836
|
||
3 1.199446 32.638596
|
||
|
||
Converged root to diff. 0.000071 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -192.951445302113882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2826 %
|
||
|
||
Double Excitation Contribution : 3.7174 %
|
||
|
||
||T1||/||T2|| : 5.0893
|
||
|
||
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 | 10 | | 0.692595 |
|
||
| 7 6 | 1 1 | 8 | | -0.692595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.082534 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.082534 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.082534 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.082534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
Printed all single excitations greater than 0.196247
|
||
|
||
Printed all double excitations greater than 0.038561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.5428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.3998 %
|
||
|
||
Double Excitation Contribution : 45.6002 %
|
||
|
||
||T1||/||T2|| : 1.0922
|
||
|
||
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 | 10 | | -0.520933 |
|
||
| 7 6 | 1 1 | 8 | | -0.520933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.605004 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.207492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.147512
|
||
|
||
Printed all double excitations greater than 0.135056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.0481 %
|
||
|
||
Double Excitation Contribution : 74.9519 %
|
||
|
||
||T1||/||T2|| : 0.5781
|
||
|
||
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 | 10 | | 0.353487 |
|
||
| 7 6 | 1 1 | 8 | | 0.353487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.777878 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.299284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.100096
|
||
|
||
Printed all double excitations greater than 0.173150
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.195927
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.186806 32.294635
|
||
2 1.195989 32.544505
|
||
|
||
Converged root to diff. -0.000061 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -192.954903091658053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2826 %
|
||
|
||
Double Excitation Contribution : 3.7174 %
|
||
|
||
||T1||/||T2|| : 5.0893
|
||
|
||
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 | 10 | | 0.692595 |
|
||
| 7 6 | 1 1 | 8 | | -0.692595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.082534 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.082534 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.082534 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.082534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
Printed all single excitations greater than 0.196247
|
||
|
||
Printed all double excitations greater than 0.038561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.5445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.3200 %
|
||
|
||
Double Excitation Contribution : 43.6800 %
|
||
|
||
||T1||/||T2|| : 1.1355
|
||
|
||
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 | 10 | | -0.530047 |
|
||
| 7 6 | 1 1 | 8 | | -0.530047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.589963 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.201672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.150093
|
||
|
||
Printed all double excitations greater than 0.132182
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.186806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.186816 32.294896
|
||
|
||
Converged root to diff. -0.000010 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -192.964076063174247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2837 %
|
||
|
||
Double Excitation Contribution : 3.7163 %
|
||
|
||
||T1||/||T2|| : 5.0901
|
||
|
||
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 | 10 | | 0.692601 |
|
||
| 7 6 | 1 1 | 8 | | -0.692601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.082516 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.082516 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.082516 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.082516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
Printed all single excitations greater than 0.196249
|
||
|
||
Printed all double excitations greater than 0.038555
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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= 1.312974
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1422919786 31.0833459093
|
||
2 1.1484229198 31.2501773062
|
||
3 1.1843323015 32.2273212877
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -193.008599703837092
|
||
@@ 4 2 -193.002468762626563
|
||
@@ 4 3 -192.966559380948411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0943 % / 99.1720 %
|
||
|
||
||T1||/||T2|| : 0.0860
|
||
|
||
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 | 10 | | 0.060438 |
|
||
| 7 6 | 1 1 | 8 | | -0.060438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.922784 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.337676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.017132
|
||
|
||
|
||
Printed all double excitations greater than 0.199265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0981 % / 0.7963 %
|
||
|
||
||T1||/||T2|| : 10.5269
|
||
|
||
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 | 10 | | 0.701763 |
|
||
| 7 6 | 1 1 | 8 | | 0.701763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.052875 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.052875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199104
|
||
|
||
|
||
Printed all double excitations greater than 0.018914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1107 % / 1.8981 %
|
||
|
||
||T1||/||T2|| : 6.9843
|
||
|
||
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 | 10 | | -0.698846 |
|
||
| 7 6 | 1 1 | 8 | | 0.698846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.086906 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.086906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028347
|
||
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= 1.184332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.148533 31.253159
|
||
2 1.148655 31.256504
|
||
3 1.184567 32.233707
|
||
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= 1.184567
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.148532 31.253157
|
||
2 1.148644 31.256201
|
||
3 1.184567 32.233702
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -192.966324902115929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1398 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0977 % / 0.7625 %
|
||
|
||
||T1||/||T2|| : 10.7357
|
||
|
||
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 | 10 | | 0.701882 |
|
||
| 7 6 | 1 1 | 8 | | 0.701882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.051214 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.051214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199138
|
||
|
||
|
||
Printed all double excitations greater than 0.018549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8488 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0953 % / 99.0558 %
|
||
|
||
||T1||/||T2|| : 0.0925
|
||
|
||
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 | 10 | | 0.065005 |
|
||
| 7 6 | 1 1 | 8 | | -0.065005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.921459 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.339130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.018426
|
||
|
||
|
||
Printed all double excitations greater than 0.199149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0530 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1102 % / 1.8368 %
|
||
|
||
||T1||/||T2|| : 7.0966
|
||
|
||
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 | 10 | | -0.699066 |
|
||
| 7 6 | 1 1 | 8 | | 0.699066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.084453 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.084453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.198043
|
||
|
||
|
||
Printed all double excitations greater than 0.027907
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.148644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.148547 31.253550
|
||
2 1.150332 31.302119
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.150332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.148546 31.253532
|
||
2 1.150254 31.299994
|
||
|
||
Converged root to diff. 0.000078 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -193.000638025525944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1398 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0977 % / 0.7625 %
|
||
|
||
||T1||/||T2|| : 10.7357
|
||
|
||
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 | 10 | | 0.701882 |
|
||
| 7 6 | 1 1 | 8 | | 0.701882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.051214 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.051214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199138
|
||
|
||
|
||
Printed all double excitations greater than 0.018549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8864 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0956 % / 99.0179 %
|
||
|
||
||T1||/||T2|| : 0.0946
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.066430 |
|
||
| 7 6 | 1 1 | 8 | | -0.066430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.921075 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.339505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.018830
|
||
|
||
|
||
Printed all double excitations greater than 0.199112
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.148546
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.148547 31.253551
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -193.002344782531480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1398 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0977 % / 0.7625 %
|
||
|
||
||T1||/||T2|| : 10.7357
|
||
|
||
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 | 10 | | 0.701882 |
|
||
| 7 6 | 1 1 | 8 | | 0.701882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.051214 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.051214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199138
|
||
|
||
|
||
Printed all double excitations greater than 0.018549
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.557287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6114954865 16.6396386245
|
||
2 0.6750095074 18.3679430511
|
||
3 1.4880657007 40.4923275102
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -193.539396195974405
|
||
@@ 5 2 -193.475882175031217
|
||
@@ 5 3 -192.662825981770368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5333 %
|
||
|
||
Double Excitation Contribution : 1.4667 %
|
||
|
||
||T1||/||T2|| : 8.1962
|
||
|
||
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 | 22 | | -0.701711 |
|
||
| 3 7 | 1 1 | 24 | | 0.701711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.046381 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.046381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
Printed all single excitations greater than 0.198528
|
||
|
||
Printed all double excitations greater than 0.024222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4306 %
|
||
|
||
Double Excitation Contribution : 1.5694 %
|
||
|
||
||T1||/||T2|| : 7.9196
|
||
|
||
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 | 22 | | 0.700214 |
|
||
| 3 7 | 1 1 | 24 | | 0.700214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.028984 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.045495 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.028984 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.045495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.198424
|
||
|
||
Printed all double excitations greater than 0.025055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.4923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7786 %
|
||
|
||
Double Excitation Contribution : 99.2214 %
|
||
|
||
||T1||/||T2|| : 0.0886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 17 | | -0.079497 |
|
||
| 1 5 | 2 1 | 18 | | 0.021212 |
|
||
| 5 1 | 1 2 | 7 | | -0.031583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 2 2 1 1 | 13 14 | 860 | -0.607958 |
|
||
| 2 5 5 6 | 2 3 1 1 | 13 15 | 879 | 0.340910 |
|
||
| 4 5 6 7 | 1 2 1 1 | 14 15 | 1241 | -0.607958 |
|
||
| 4 5 6 7 | 1 3 1 1 | 14 16 | 1260 | 0.340910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.017648
|
||
|
||
Printed all double excitations greater than 0.199220
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.488066
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611478 16.639159
|
||
2 0.674987 18.367328
|
||
3 1.490714 40.564384
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.490714
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611479 16.639181
|
||
2 0.674988 18.367355
|
||
3 1.490614 40.561683
|
||
|
||
Converged root to diff. 0.000099 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -192.660277210173462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5345 %
|
||
|
||
Double Excitation Contribution : 1.4655 %
|
||
|
||
||T1||/||T2|| : 8.1997
|
||
|
||
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 | 22 | | -0.701715 |
|
||
| 3 7 | 1 1 | 24 | | 0.701715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.046356 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.046356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
Printed all single excitations greater than 0.198529
|
||
|
||
Printed all double excitations greater than 0.024212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4320 %
|
||
|
||
Double Excitation Contribution : 1.5680 %
|
||
|
||
||T1||/||T2|| : 7.9230
|
||
|
||
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 | 22 | | 0.700219 |
|
||
| 3 7 | 1 1 | 24 | | 0.700219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.028963 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.045473 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.028963 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.045473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.198426
|
||
|
||
Printed all double excitations greater than 0.025044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.5617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8064 %
|
||
|
||
Double Excitation Contribution : 99.1936 %
|
||
|
||
||T1||/||T2|| : 0.0902
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 17 | | -0.080583 |
|
||
| 1 5 | 2 1 | 18 | | 0.021322 |
|
||
| 5 1 | 1 2 | 7 | | -0.033134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 2 2 1 1 | 13 14 | 860 | -0.607300 |
|
||
| 2 5 5 6 | 2 3 1 1 | 13 15 | 879 | 0.341796 |
|
||
| 4 5 6 7 | 1 2 1 1 | 14 15 | 1241 | -0.607300 |
|
||
| 4 5 6 7 | 1 3 1 1 | 14 16 | 1260 | 0.341796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.017960
|
||
|
||
Printed all double excitations greater than 0.199192
|
||
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= 0.674988
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611309 16.634571
|
||
2 0.674803 18.362313
|
||
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= 0.674803
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611309 16.634570
|
||
2 0.674803 18.362312
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -193.476089099609737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5472 %
|
||
|
||
Double Excitation Contribution : 1.4528 %
|
||
|
||
||T1||/||T2|| : 8.2361
|
||
|
||
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 | 22 | | -0.701761 |
|
||
| 3 7 | 1 1 | 24 | | 0.701761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.046081 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.046081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.198542
|
||
|
||
Printed all double excitations greater than 0.024106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4467 %
|
||
|
||
Double Excitation Contribution : 1.5533 %
|
||
|
||
||T1||/||T2|| : 7.9612
|
||
|
||
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 | 22 | | 0.700268 |
|
||
| 3 7 | 1 1 | 24 | | 0.700268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.028719 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.045182 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.028719 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.045182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.198441
|
||
|
||
Printed all double excitations greater than 0.024926
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.611309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611300 16.634316
|
||
|
||
Converged root to diff. 0.000009 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -193.539591801322786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5480 %
|
||
|
||
Double Excitation Contribution : 1.4520 %
|
||
|
||
||T1||/||T2|| : 8.2382
|
||
|
||
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 | 22 | | -0.701764 |
|
||
| 3 7 | 1 1 | 24 | | 0.701764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.046067 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.046067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.198543
|
||
|
||
Printed all double excitations greater than 0.024100
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
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= 1.443939
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5429817160 14.7752840942
|
||
2 0.5836125724 15.8809059382
|
||
3 1.2868404746 35.0167105711
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -193.607909966383716
|
||
@@ 5 2 -193.567279109994729
|
||
@@ 5 3 -192.864051207831807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6571 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0939 % / 0.2490 %
|
||
|
||
||T1||/||T2|| : 17.0483
|
||
|
||
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 | 22 | | 0.703756 |
|
||
| 3 7 | 1 1 | 24 | | 0.703756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014515 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.014515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199657
|
||
|
||
|
||
Printed all double excitations greater than 0.011711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6155 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0817 % / 0.3028 %
|
||
|
||
||T1||/||T2|| : 16.0961
|
||
|
||
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 | 22 | | 0.705327 |
|
||
| 3 7 | 1 1 | 24 | | -0.705327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.015856 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014675 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.015856 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9980
|
||
|
||
|
||
Printed all single excitations greater than 0.199615
|
||
|
||
|
||
Printed all double excitations greater than 0.012401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.0167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6457 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0503 % / 98.3040 %
|
||
|
||
||T1||/||T2|| : 0.1294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 17 | | -0.126557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | 0.695995 |
|
||
| 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | 0.695995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.025657
|
||
|
||
|
||
Printed all double excitations greater than 0.198347
|
||
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= 1.286840
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.542903 14.773136
|
||
2 0.583559 15.879461
|
||
3 1.292937 35.182606
|
||
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= 1.292937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.542907 14.773238
|
||
2 0.583562 15.879540
|
||
3 1.292713 35.176520
|
||
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= 1.292713
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.542906 14.773234
|
||
2 0.583562 15.879537
|
||
3 1.292722 35.176744
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -192.858170104172416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6577 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0937 % / 0.2486 %
|
||
|
||
||T1||/||T2|| : 17.0627
|
||
|
||
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 | 22 | | 0.703758 |
|
||
| 3 7 | 1 1 | 24 | | 0.703758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014505 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.014505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199657
|
||
|
||
|
||
Printed all double excitations greater than 0.011701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0815 % / 0.3023 %
|
||
|
||
||T1||/||T2|| : 16.1090
|
||
|
||
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 | 22 | | 0.705330 |
|
||
| 3 7 | 1 1 | 24 | | -0.705330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.015837 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014665 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.015837 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9980
|
||
|
||
|
||
Printed all single excitations greater than 0.199616
|
||
|
||
|
||
Printed all double excitations greater than 0.012392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.1767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0506 % / 98.2467 %
|
||
|
||
||T1||/||T2|| : 0.1316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 17 | | -0.128556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | 0.695745 |
|
||
| 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | 0.695745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.026097
|
||
|
||
|
||
Printed all double excitations greater than 0.198290
|
||
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= 0.583562
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.542628 14.765663
|
||
2 0.583372 15.874373
|
||
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= 0.583372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.542628 14.765661
|
||
2 0.583372 15.874371
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -193.567519256655231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6600 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0930 % / 0.2470 %
|
||
|
||
||T1||/||T2|| : 17.1209
|
||
|
||
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 | 22 | | 0.703765 |
|
||
| 3 7 | 1 1 | 24 | | 0.703765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014439 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.014439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199660
|
||
|
||
|
||
Printed all double excitations greater than 0.011662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0811 % / 0.3003 %
|
||
|
||
||T1||/||T2|| : 16.1620
|
||
|
||
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 | 22 | | 0.705339 |
|
||
| 3 7 | 1 1 | 24 | | -0.705339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.015738 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014598 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.015738 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9980
|
||
|
||
|
||
Printed all single excitations greater than 0.199618
|
||
|
||
|
||
Printed all double excitations greater than 0.012351
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.542628
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.542611 14.765191
|
||
|
||
Converged root to diff. 0.000017 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -193.608280873229319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6600 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0930 % / 0.2470 %
|
||
|
||
||T1||/||T2|| : 17.1209
|
||
|
||
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 | 22 | | 0.703765 |
|
||
| 3 7 | 1 1 | 24 | | 0.703765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014439 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.014439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199660
|
||
|
||
|
||
Printed all double excitations greater than 0.011662
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.303437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6996872521 19.0394586445
|
||
2 1.0544236680 28.6923275488
|
||
3 1.1596963606 31.5569432363
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -193.451204430295348
|
||
@@ 6 2 -193.096468014468201
|
||
@@ 6 3 -192.991195321782129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2930 %
|
||
|
||
Double Excitation Contribution : 2.7070 %
|
||
|
||
||T1||/||T2|| : 5.9951
|
||
|
||
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 | 14 | | 0.983972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.065072 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.035683 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.051701 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.036449 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.073096 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.052680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.197274
|
||
|
||
Printed all double excitations greater than 0.032906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3767 %
|
||
|
||
Double Excitation Contribution : 2.6233 %
|
||
|
||
||T1||/||T2|| : 6.0926
|
||
|
||
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 | 15 | | 0.983822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.080655 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.059358 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.034011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.197359
|
||
|
||
Printed all double excitations greater than 0.032393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4527 %
|
||
|
||
Double Excitation Contribution : 99.5473 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.037630 |
|
||
| 1 6 | 2 1 | 15 | | 0.051388 |
|
||
| 2 5 | 1 1 | 12 | | 0.018306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.686125 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.689964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.013456
|
||
|
||
Printed all double excitations greater than 0.199547
|
||
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= 1.159696
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.699597 19.037016
|
||
2 1.054479 28.693827
|
||
3 1.164542 31.688809
|
||
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= 1.164542
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.699601 19.037121
|
||
2 1.054478 28.693804
|
||
3 1.164392 31.684705
|
||
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= 1.164392
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.699601 19.037118
|
||
2 1.054478 28.693805
|
||
3 1.164396 31.684833
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -192.986495476256323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3131 %
|
||
|
||
Double Excitation Contribution : 2.6869 %
|
||
|
||
||T1||/||T2|| : 6.0181
|
||
|
||
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 | 14 | | 0.984070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.064420 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.035609 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.051104 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.036359 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.072996 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.052577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.197295
|
||
|
||
Printed all double excitations greater than 0.032784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4338 %
|
||
|
||
Double Excitation Contribution : 2.5662 %
|
||
|
||
||T1||/||T2|| : 6.1618
|
||
|
||
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 | 15 | | 0.984095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.078491 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.057794 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.034083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.197417
|
||
|
||
Printed all double excitations greater than 0.032039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4369 %
|
||
|
||
Double Excitation Contribution : 99.5631 %
|
||
|
||
||T1||/||T2|| : 0.0662
|
||
|
||
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 | 14 | | 0.037555 |
|
||
| 1 6 | 2 1 | 15 | | 0.049695 |
|
||
| 2 5 | 1 1 | 12 | | 0.018717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.688059 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.687772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.013220
|
||
|
||
Printed all double excitations greater than 0.199563
|
||
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= 1.054478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.699535 19.035324
|
||
2 1.054516 28.694841
|
||
|
||
Converged root to diff. -0.000038 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -193.096375644396744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3269 %
|
||
|
||
Double Excitation Contribution : 2.6731 %
|
||
|
||
||T1||/||T2|| : 6.0341
|
||
|
||
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 | 14 | | 0.984137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.063956 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.035558 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.050704 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.036297 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.072930 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.052509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.197309
|
||
|
||
Printed all double excitations greater than 0.032699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4708 %
|
||
|
||
Double Excitation Contribution : 2.5292 %
|
||
|
||
||T1||/||T2|| : 6.2079
|
||
|
||
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 | 15 | | 0.984271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.077091 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.056690 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.034124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.197455
|
||
|
||
Printed all double excitations greater than 0.031807
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.699535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.699352 19.030341
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.699352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.699352 19.030338
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -193.451539618300046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3669 %
|
||
|
||
Double Excitation Contribution : 2.6331 %
|
||
|
||
||T1||/||T2|| : 6.0809
|
||
|
||
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 | 14 | | 0.984335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.062670 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.035398 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.049525 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.036116 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.072699 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.052285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.197349
|
||
|
||
Printed all double excitations greater than 0.032454
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.275487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6863645521 18.6769295348
|
||
2 1.0074993205 27.4154511025
|
||
3 1.1339161526 30.8554280900
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -193.464527130344180
|
||
@@ 6 2 -193.143392361882917
|
||
@@ 6 3 -193.016975529835918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1573 % / 0.5505 %
|
||
|
||
||T1||/||T2|| : 11.8443
|
||
|
||
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 | 14 | | 0.995116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.021426 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.028278 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.020375 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.029379 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.019160 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.027232 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.021092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.199291
|
||
|
||
|
||
Printed all double excitations greater than 0.016826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1785 % / 0.4672 %
|
||
|
||
||T1||/||T2|| : 12.4037
|
||
|
||
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 | 15 | | 0.989893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.019326 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.026602 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.018717 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.023372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199353
|
||
|
||
|
||
Printed all double excitations greater than 0.016072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2353 %
|
||
|
||
Double Excitation Contribution (+/-): 13.6658 % / 86.0988 %
|
||
|
||
||T1||/||T2|| : 0.0486
|
||
|
||
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 | 14 | | 0.024854 |
|
||
| 1 6 | 2 1 | 15 | | 0.026938 |
|
||
| 2 5 | 1 1 | 12 | | 0.026865 |
|
||
| 5 2 | 1 1 | 5 | | 0.016499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.505023 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.366436 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.746514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.009703
|
||
|
||
|
||
Printed all double excitations greater than 0.199765
|
||
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= 1.133916
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686258 18.674020
|
||
2 1.007526 27.416166
|
||
3 1.138519 30.980677
|
||
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= 1.138519
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686263 18.674178
|
||
2 1.007526 27.416190
|
||
3 1.138375 30.976758
|
||
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= 1.138375
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686263 18.674173
|
||
2 1.007526 27.416189
|
||
3 1.138379 30.976881
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -193.012512221405814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1559 % / 0.5465 %
|
||
|
||
||T1||/||T2|| : 11.8901
|
||
|
||
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 | 14 | | 0.995142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.021210 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027968 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.020321 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.029328 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.019117 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.027184 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.020826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.199296
|
||
|
||
|
||
Printed all double excitations greater than 0.016762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3627 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1756 % / 0.4617 %
|
||
|
||
||T1||/||T2|| : 12.4866
|
||
|
||
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 | 15 | | 0.989926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.018960 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025990 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.018694 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.022770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199362
|
||
|
||
|
||
Printed all double excitations greater than 0.015966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2265 %
|
||
|
||
Double Excitation Contribution (+/-): 13.6120 % / 86.1614 %
|
||
|
||
||T1||/||T2|| : 0.0477
|
||
|
||
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 | 14 | | 0.024079 |
|
||
| 1 6 | 2 1 | 15 | | 0.025347 |
|
||
| 2 5 | 1 1 | 12 | | 0.027470 |
|
||
| 5 2 | 1 1 | 5 | | 0.016509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.506808 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.365666 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.745995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.009519
|
||
|
||
|
||
Printed all double excitations greater than 0.199773
|
||
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= 1.007526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686169 18.671619
|
||
2 1.007548 27.416775
|
||
|
||
Converged root to diff. -0.000022 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -193.143343700106641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1547 % / 0.5433 %
|
||
|
||
||T1||/||T2|| : 11.9278
|
||
|
||
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 | 14 | | 0.995163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.021039 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027712 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.020274 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.029285 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.019079 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.027145 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.020611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.199301
|
||
|
||
|
||
Printed all double excitations greater than 0.016709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3694 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1734 % / 0.4572 %
|
||
|
||
||T1||/||T2|| : 12.5531
|
||
|
||
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 | 15 | | 0.989955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.018637 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025492 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.018671 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.022319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199368
|
||
|
||
|
||
Printed all double excitations greater than 0.015882
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.686169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.685969 18.666174
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.685969
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.685969 18.666168
|
||
|
||
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 -193.464922605162599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1523 % / 0.5360 %
|
||
|
||
||T1||/||T2|| : 12.0125
|
||
|
||
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 | 14 | | 0.995212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.020649 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027145 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.020169 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.029184 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.018990 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.027052 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.020153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.199311
|
||
|
||
|
||
Printed all double excitations greater than 0.016592
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.303437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6996872521 19.0394586446
|
||
2 1.0544236680 28.6923275491
|
||
3 1.1596963614 31.5569432560
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -193.451204430292307
|
||
@@ 7 2 -193.096468014459617
|
||
@@ 7 3 -192.991195321058228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2930 %
|
||
|
||
Double Excitation Contribution : 2.7070 %
|
||
|
||
||T1||/||T2|| : 5.9951
|
||
|
||
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 | 15 | | 0.983972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.035683 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.065072 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.051701 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.036449 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.052680 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.073096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.197274
|
||
|
||
Printed all double excitations greater than 0.032906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3767 %
|
||
|
||
Double Excitation Contribution : 2.6233 %
|
||
|
||
||T1||/||T2|| : 6.0926
|
||
|
||
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 | 16 | | 0.983822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.080652 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.059360 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.034011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.197359
|
||
|
||
Printed all double excitations greater than 0.032393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4527 %
|
||
|
||
Double Excitation Contribution : 99.5473 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.037630 |
|
||
| 1 7 | 2 1 | 16 | | 0.051388 |
|
||
| 3 5 | 1 1 | 12 | | 0.018306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.686015 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.690074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.013456
|
||
|
||
Printed all double excitations greater than 0.199547
|
||
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= 1.159696
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.699597 19.037016
|
||
2 1.054479 28.693827
|
||
3 1.164542 31.688809
|
||
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= 1.164542
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.699601 19.037121
|
||
2 1.054478 28.693804
|
||
3 1.164392 31.684705
|
||
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= 1.164392
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.699601 19.037118
|
||
2 1.054478 28.693805
|
||
3 1.164396 31.684832
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -192.986495478614728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3131 %
|
||
|
||
Double Excitation Contribution : 2.6869 %
|
||
|
||
||T1||/||T2|| : 6.0181
|
||
|
||
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 | 15 | | 0.984070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.035609 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.064420 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.051104 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.036359 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.052577 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.072996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.197295
|
||
|
||
Printed all double excitations greater than 0.032784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4338 %
|
||
|
||
Double Excitation Contribution : 2.5662 %
|
||
|
||
||T1||/||T2|| : 6.1618
|
||
|
||
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 | 16 | | 0.984095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.078488 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.057796 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.034083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.197417
|
||
|
||
Printed all double excitations greater than 0.032039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4369 %
|
||
|
||
Double Excitation Contribution : 99.5631 %
|
||
|
||
||T1||/||T2|| : 0.0662
|
||
|
||
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 | 15 | | 0.037555 |
|
||
| 1 7 | 2 1 | 16 | | 0.049695 |
|
||
| 3 5 | 1 1 | 12 | | 0.018717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.688008 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.687824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.013220
|
||
|
||
Printed all double excitations greater than 0.199563
|
||
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= 1.054478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.699535 19.035324
|
||
2 1.054516 28.694841
|
||
|
||
Converged root to diff. -0.000038 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -193.096375644391543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3269 %
|
||
|
||
Double Excitation Contribution : 2.6731 %
|
||
|
||
||T1||/||T2|| : 6.0341
|
||
|
||
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 | 15 | | 0.984137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.035558 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.063956 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.050703 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.036297 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.052509 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.072930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.197309
|
||
|
||
Printed all double excitations greater than 0.032699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4708 %
|
||
|
||
Double Excitation Contribution : 2.5292 %
|
||
|
||
||T1||/||T2|| : 6.2079
|
||
|
||
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 | 16 | | 0.984271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.077091 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.056690 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.034124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.197455
|
||
|
||
Printed all double excitations greater than 0.031807
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.699535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.699352 19.030341
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.699352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.699352 19.030338
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -193.451539618298995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3669 %
|
||
|
||
Double Excitation Contribution : 2.6331 %
|
||
|
||
||T1||/||T2|| : 6.0809
|
||
|
||
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 | 15 | | 0.984335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.035398 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.062670 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.049525 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.036116 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.052285 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.072699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.197349
|
||
|
||
Printed all double excitations greater than 0.032454
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.275487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6863645521 18.6769295348
|
||
2 1.0074993205 27.4154511025
|
||
3 1.1339161526 30.8554280898
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -193.464527130343868
|
||
@@ 7 2 -193.143392361884423
|
||
@@ 7 3 -193.016975529843904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1573 % / 0.5505 %
|
||
|
||
||T1||/||T2|| : 11.8443
|
||
|
||
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 | 15 | | 0.995116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.021426 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.021092 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.028278 |
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.019160 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.020375 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.027232 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.029379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.199291
|
||
|
||
|
||
Printed all double excitations greater than 0.016826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1785 % / 0.4672 %
|
||
|
||
||T1||/||T2|| : 12.4037
|
||
|
||
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 | 16 | | 0.989893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.019326 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.023372 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.026602 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.018717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199353
|
||
|
||
|
||
Printed all double excitations greater than 0.016072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2353 %
|
||
|
||
Double Excitation Contribution (+/-): 13.6658 % / 86.0988 %
|
||
|
||
||T1||/||T2|| : 0.0486
|
||
|
||
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 | 15 | | 0.024854 |
|
||
| 1 7 | 2 1 | 16 | | 0.026938 |
|
||
| 3 5 | 1 1 | 12 | | 0.026865 |
|
||
| 5 3 | 1 1 | 6 | | 0.016499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.505021 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.366436 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.746516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.009703
|
||
|
||
|
||
Printed all double excitations greater than 0.199765
|
||
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= 1.133916
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686258 18.674020
|
||
2 1.007526 27.416166
|
||
3 1.138519 30.980677
|
||
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= 1.138519
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686263 18.674178
|
||
2 1.007526 27.416190
|
||
3 1.138375 30.976758
|
||
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= 1.138375
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686263 18.674173
|
||
2 1.007526 27.416189
|
||
3 1.138379 30.976881
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -193.012512221406809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1559 % / 0.5465 %
|
||
|
||
||T1||/||T2|| : 11.8901
|
||
|
||
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 | 15 | | 0.995142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.021210 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.020826 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027968 |
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.019117 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.020321 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.027184 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.029328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.199296
|
||
|
||
|
||
Printed all double excitations greater than 0.016762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3627 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1756 % / 0.4617 %
|
||
|
||
||T1||/||T2|| : 12.4866
|
||
|
||
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 | 16 | | 0.989926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.018960 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.022770 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025990 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.018694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199362
|
||
|
||
|
||
Printed all double excitations greater than 0.015966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2265 %
|
||
|
||
Double Excitation Contribution (+/-): 13.6120 % / 86.1614 %
|
||
|
||
||T1||/||T2|| : 0.0477
|
||
|
||
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 | 15 | | 0.024079 |
|
||
| 1 7 | 2 1 | 16 | | 0.025347 |
|
||
| 3 5 | 1 1 | 12 | | 0.027470 |
|
||
| 5 3 | 1 1 | 6 | | 0.016509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.506808 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.365666 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.745996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.009519
|
||
|
||
|
||
Printed all double excitations greater than 0.199773
|
||
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= 1.007526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686169 18.671619
|
||
2 1.007548 27.416775
|
||
|
||
Converged root to diff. -0.000022 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -193.143343700107465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1547 % / 0.5433 %
|
||
|
||
||T1||/||T2|| : 11.9278
|
||
|
||
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 | 15 | | 0.995163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.021039 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.020611 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027712 |
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.019079 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.020274 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.027145 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.029285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.199301
|
||
|
||
|
||
Printed all double excitations greater than 0.016709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3694 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1734 % / 0.4572 %
|
||
|
||
||T1||/||T2|| : 12.5531
|
||
|
||
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 | 16 | | 0.989955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.018637 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.022319 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025492 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.018671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199368
|
||
|
||
|
||
Printed all double excitations greater than 0.015882
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.686169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.685969 18.666174
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.685969
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.685969 18.666168
|
||
|
||
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 -193.464922605164560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1523 % / 0.5360 %
|
||
|
||
||T1||/||T2|| : 12.0125
|
||
|
||
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 | 15 | | 0.995212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.020649 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.020153 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027145 |
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.018990 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.020169 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.027052 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.029184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.199311
|
||
|
||
|
||
Printed all double excitations greater than 0.016592
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.435476
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6114626218 16.6387443318
|
||
2 0.6146986250 16.7268004576
|
||
3 1.2468342738 33.9280864708
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -193.539429060624315
|
||
@@ 8 2 -193.536193057447662
|
||
@@ 8 3 -192.904057408613170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5354 %
|
||
|
||
Double Excitation Contribution : 1.4646 %
|
||
|
||
||T1||/||T2|| : 8.2025
|
||
|
||
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 | 10 | | 0.701719 |
|
||
| 3 6 | 1 1 | 8 | | 0.701719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037396 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.030379 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.030379 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.037396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.198530
|
||
|
||
Printed all double excitations greater than 0.024204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5992 %
|
||
|
||
Double Excitation Contribution : 1.4008 %
|
||
|
||
||T1||/||T2|| : 8.3897
|
||
|
||
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 | 10 | | -0.701906 |
|
||
| 3 6 | 1 1 | 8 | | 0.701906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037431 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.027638 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.027638 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.037431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.198594
|
||
|
||
Printed all double excitations greater than 0.023671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0004 %
|
||
|
||
Double Excitation Contribution : 99.9996 %
|
||
|
||
||T1||/||T2|| : 0.0020
|
||
|
||
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 | 10 | | -0.001345 |
|
||
| 2 7 | 2 1 | 11 | | 0.000504 |
|
||
| 3 6 | 1 1 | 8 | | 0.001345 |
|
||
| 3 6 | 2 1 | 9 | | -0.000504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.704751 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.704751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
Printed all single excitations greater than 0.000400
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.246834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611419 16.637570
|
||
2 0.614655 16.725621
|
||
3 1.255812 34.172381
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.255812
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611419 16.637553
|
||
2 0.614658 16.725686
|
||
3 1.255407 34.161373
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.255407
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611419 16.637550
|
||
2 0.614658 16.725683
|
||
3 1.255426 34.161869
|
||
|
||
Converged root to diff. -0.000018 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -192.895466054969773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5384 %
|
||
|
||
Double Excitation Contribution : 1.4616 %
|
||
|
||
||T1||/||T2|| : 8.2108
|
||
|
||
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 | 10 | | 0.701729 |
|
||
| 3 6 | 1 1 | 8 | | 0.701729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037347 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.030328 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.030328 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.037347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.198533
|
||
|
||
Printed all double excitations greater than 0.024179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6017 %
|
||
|
||
Double Excitation Contribution : 1.3983 %
|
||
|
||
||T1||/||T2|| : 8.3973
|
||
|
||
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 | 10 | | -0.701915 |
|
||
| 3 6 | 1 1 | 8 | | 0.701915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037387 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.027596 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.027596 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.037386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.198597
|
||
|
||
Printed all double excitations greater than 0.023650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0004 %
|
||
|
||
Double Excitation Contribution : 99.9996 %
|
||
|
||
||T1||/||T2|| : 0.0021
|
||
|
||
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 | 10 | | -0.001359 |
|
||
| 2 7 | 2 1 | 11 | | 0.000500 |
|
||
| 3 6 | 1 1 | 8 | | 0.001359 |
|
||
| 3 6 | 2 1 | 9 | | -0.000500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.704699 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.704699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
Printed all single excitations greater than 0.000400
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
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= 0.614658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611299 16.634294
|
||
2 0.614535 16.722360
|
||
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= 0.614535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611299 16.634293
|
||
2 0.614535 16.722360
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -193.536356250064955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5479 %
|
||
|
||
Double Excitation Contribution : 1.4521 %
|
||
|
||
||T1||/||T2|| : 8.2382
|
||
|
||
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 | 10 | | 0.701764 |
|
||
| 3 6 | 1 1 | 8 | | 0.701763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037189 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.030166 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.030166 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.037189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.198543
|
||
|
||
Printed all double excitations greater than 0.024100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6098 %
|
||
|
||
Double Excitation Contribution : 1.3902 %
|
||
|
||
||T1||/||T2|| : 8.4222
|
||
|
||
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 | 10 | | -0.701944 |
|
||
| 3 6 | 1 1 | 8 | | 0.701944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037215 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.027448 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.027448 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.037215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.198605
|
||
|
||
Printed all double excitations greater than 0.023581
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.611299
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611298 16.634277
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -193.539593243146470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5479 %
|
||
|
||
Double Excitation Contribution : 1.4521 %
|
||
|
||
||T1||/||T2|| : 8.2382
|
||
|
||
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 | 10 | | 0.701764 |
|
||
| 3 6 | 1 1 | 8 | | 0.701763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037189 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.030166 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.030166 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.037189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.198543
|
||
|
||
Printed all double excitations greater than 0.024100
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.403185
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5835980601 15.8805110382
|
||
2 0.6171023802 16.7922099657
|
||
3 1.2230535026 33.2809787699
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -193.567293622302003
|
||
@@ 8 2 -193.533789302180139
|
||
@@ 8 3 -192.927838179775335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6157 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0817 % / 0.3027 %
|
||
|
||
||T1||/||T2|| : 16.0997
|
||
|
||
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 | 10 | | 0.705328 |
|
||
| 3 6 | 1 1 | 8 | | 0.705328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016280 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014239 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.014239 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9980
|
||
|
||
|
||
Printed all single excitations greater than 0.199615
|
||
|
||
|
||
Printed all double excitations greater than 0.012399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5804 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0873 % / 0.3323 %
|
||
|
||
||T1||/||T2|| : 15.4044
|
||
|
||
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 | 10 | | 0.705392 |
|
||
| 3 6 | 1 1 | 8 | | -0.705392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.016303 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.015560 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.015560 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9981
|
||
|
||
|
||
Printed all single excitations greater than 0.199580
|
||
|
||
|
||
Printed all double excitations greater than 0.012956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0002 %
|
||
|
||
Double Excitation Contribution (+/-): 99.2791 % / 0.7207 %
|
||
|
||
||T1||/||T2|| : 0.0016
|
||
|
||
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 | 10 | | 0.000901 |
|
||
| 2 7 | 2 1 | 11 | | 0.000625 |
|
||
| 3 6 | 1 1 | 8 | | -0.000901 |
|
||
| 3 6 | 2 1 | 9 | | -0.000625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.993486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.000315
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.223054
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.583539 15.878910
|
||
2 0.617052 16.790834
|
||
3 1.231092 33.499716
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.231092
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.583543 15.879010
|
||
2 0.617055 16.790930
|
||
3 1.230751 33.490446
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.230751
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.583543 15.879006
|
||
2 0.617055 16.790926
|
||
3 1.230766 33.490840
|
||
|
||
Converged root to diff. -0.000014 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -192.920125931812350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6164 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0815 % / 0.3021 %
|
||
|
||
||T1||/||T2|| : 16.1142
|
||
|
||
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 | 10 | | 0.705331 |
|
||
| 3 6 | 1 1 | 8 | | 0.705331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016264 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014222 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.014222 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9980
|
||
|
||
|
||
Printed all single excitations greater than 0.199616
|
||
|
||
|
||
Printed all double excitations greater than 0.012388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5812 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0872 % / 0.3316 %
|
||
|
||
||T1||/||T2|| : 15.4202
|
||
|
||
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 | 10 | | 0.705395 |
|
||
| 3 6 | 1 1 | 8 | | -0.705395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.016283 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.015536 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.015536 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9981
|
||
|
||
|
||
Printed all single excitations greater than 0.199581
|
||
|
||
|
||
Printed all double excitations greater than 0.012943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0002 %
|
||
|
||
Double Excitation Contribution (+/-): 99.2633 % / 0.7365 %
|
||
|
||
||T1||/||T2|| : 0.0016
|
||
|
||
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 | 10 | | 0.000875 |
|
||
| 2 7 | 2 1 | 11 | | 0.000627 |
|
||
| 3 6 | 1 1 | 8 | | -0.000875 |
|
||
| 3 6 | 2 1 | 9 | | -0.000627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.993338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.000310
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
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= 0.617055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.583380 15.874571
|
||
2 0.616913 16.787057
|
||
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= 0.616913
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.583380 15.874569
|
||
2 0.616913 16.787056
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -193.533978701635164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6185 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0811 % / 0.3004 %
|
||
|
||
||T1||/||T2|| : 16.1598
|
||
|
||
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 | 10 | | 0.705338 |
|
||
| 3 6 | 1 1 | 8 | | 0.705338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016193 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014150 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.014150 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9980
|
||
|
||
|
||
Printed all single excitations greater than 0.199618
|
||
|
||
|
||
Printed all double excitations greater than 0.012353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5839 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0867 % / 0.3293 %
|
||
|
||
||T1||/||T2|| : 15.4706
|
||
|
||
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 | 10 | | 0.705405 |
|
||
| 3 6 | 1 1 | 8 | | -0.705405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.016209 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.015450 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.015450 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9981
|
||
|
||
|
||
Printed all single excitations greater than 0.199583
|
||
|
||
|
||
Printed all double excitations greater than 0.012901
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.583380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.583368 15.874261
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -193.567523310950691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6185 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0811 % / 0.3004 %
|
||
|
||
||T1||/||T2|| : 16.1598
|
||
|
||
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 | 10 | | 0.705338 |
|
||
| 3 6 | 1 1 | 8 | | 0.705338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016193 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014150 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.014150 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9980
|
||
|
||
|
||
Printed all single excitations greater than 0.199618
|
||
|
||
|
||
Printed all double excitations greater than 0.012353
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -193.8263702746
|
||
Total MP2 energy: -194.1413353194
|
||
Total CC2 energy: -194.1423031867
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.2071805 | 32.84905 | 264945.497 | 99.27 |
|
||
| ^1Ag | 2 | 1.3944752 | 37.94560 | 306051.928 | 98.62 |
|
||
| ^1Ag | 3 | 1.6073948 | 43.73944 | 352782.387 | 96.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.0954699 | 29.80925 | 240427.842 | 99.79 |
|
||
| ^3Ag | 2 | 1.1539915 | 31.40171 | 253271.855 | 99.74 |
|
||
| ^3Ag | 3 | 1.4842581 | 40.38872 | 325756.990 | 99.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5493937 | 14.94976 | 120577.970 | 98.09 |
|
||
| ^1B3u | 2 | 1.6535379 | 44.99505 | 362909.613 | 98.04 |
|
||
| ^1B3u | 3 | 2.1643321 | 58.89447 | 475015.990 | 94.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5176771 | 14.08671 | 113616.989 | 99.38 |
|
||
| ^3B3u | 2 | 1.6154055 | 43.95742 | 354540.521 | 99.42 |
|
||
| ^3B3u | 3 | 2.1425305 | 58.30122 | 470231.085 | 98.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5493937 | 14.94976 | 120577.976 | 98.09 |
|
||
| ^1B2u | 2 | 1.6535378 | 44.99505 | 362909.598 | 98.04 |
|
||
| ^1B2u | 3 | 2.1643328 | 58.89449 | 475016.147 | 94.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5176771 | 14.08671 | 113616.980 | 99.38 |
|
||
| ^3B2u | 2 | 1.6154054 | 43.95742 | 354540.496 | 99.42 |
|
||
| ^3B2u | 3 | 2.1425312 | 58.30124 | 470231.241 | 98.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1932247 | 32.46930 | 261882.558 | 99.20 |
|
||
| ^1B1g | 2 | 1.2071805 | 32.84905 | 264945.504 | 99.14 |
|
||
| ^1B1g | 3 | 1.9434099 | 52.88287 | 426529.166 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.1539915 | 31.40171 | 253271.855 | 99.74 |
|
||
| ^3B1g | 2 | 1.1937237 | 32.48287 | 261992.062 | 99.70 |
|
||
| ^3B1g | 3 | 1.9434089 | 52.88285 | 426528.944 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6131617 | 16.68498 | 134573.440 | 98.97 |
|
||
| ^1B1u | 2 | 0.6788133 | 18.47145 | 148982.301 | 98.88 |
|
||
| ^1B1u | 3 | 1.5576479 | 42.38576 | 341864.203 | 97.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5442105 | 14.80872 | 119440.390 | 99.71 |
|
||
| ^3B1u | 2 | 0.5845528 | 15.90649 | 128294.500 | 99.68 |
|
||
| ^3B1u | 3 | 1.4866317 | 40.45331 | 326277.951 | 99.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.7013016 | 19.08339 | 153917.904 | 98.42 |
|
||
| ^1B2g | 2 | 1.0573330 | 28.77149 | 232057.765 | 98.79 |
|
||
| ^1B2g | 3 | 1.6232165 | 44.16997 | 356254.842 | 97.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6864565 | 18.67943 | 150659.783 | 99.52 |
|
||
| ^3B2g | 2 | 1.0099008 | 27.48080 | 221647.608 | 99.61 |
|
||
| ^3B2g | 3 | 1.6076087 | 43.74526 | 352829.332 | 99.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.7013014 | 19.08338 | 153917.875 | 98.42 |
|
||
| ^1B3g | 2 | 1.0573331 | 28.77150 | 232057.800 | 98.79 |
|
||
| ^1B3g | 3 | 1.6232167 | 44.16997 | 356254.886 | 97.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6864565 | 18.67943 | 150659.782 | 99.52 |
|
||
| ^3B3g | 2 | 1.0099011 | 27.48081 | 221647.663 | 99.61 |
|
||
| ^3B3g | 3 | 1.6076094 | 43.74528 | 352829.479 | 99.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6131619 | 16.68498 | 134573.485 | 98.97 |
|
||
| ^1Au | 2 | 0.6165922 | 16.77833 | 135326.351 | 99.00 |
|
||
| ^1Au | 3 | 2.1441486 | 58.34525 | 470586.225 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5845528 | 15.90649 | 128294.500 | 99.68 |
|
||
| ^3Au | 2 | 0.6184476 | 16.82881 | 135733.551 | 99.66 |
|
||
| ^3Au | 3 | 2.1441481 | 58.34524 | 470586.120 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -192.9351226666
|
||
2 ^1Ag -192.7478279843
|
||
3 ^1Ag -192.5349083476
|
||
1 ^3Ag -193.0468333254
|
||
2 ^3Ag -192.9883116964
|
||
3 ^3Ag -192.6580451164
|
||
1 ^1B3u -193.5929095267
|
||
2 ^1B3u -192.4887653079
|
||
3 ^1B3u -191.9779710643
|
||
1 ^3B3u -193.6246260904
|
||
2 ^3B3u -192.5268976988
|
||
3 ^3B3u -191.9997726993
|
||
1 ^1B2u -193.5929094973
|
||
2 ^1B2u -192.4887653756
|
||
3 ^1B2u -191.9779703499
|
||
1 ^3B2u -193.6246261320
|
||
2 ^3B2u -192.5268978101
|
||
3 ^3B2u -191.9997719852
|
||
1 ^1B1g -192.9490784442
|
||
2 ^1B1g -192.9351226375
|
||
3 ^1B1g -192.1988932920
|
||
1 ^3B1g -192.9883116964
|
||
2 ^3B1g -192.9485795057
|
||
3 ^3B1g -192.1988943058
|
||
1 ^1B1u -193.5291414702
|
||
2 ^1B1u -193.4634898704
|
||
3 ^1B1u -192.5846552505
|
||
1 ^3B1u -193.5980927208
|
||
2 ^3B1u -193.5577504262
|
||
3 ^3B1u -192.6556714423
|
||
1 ^1B2g -193.4410016064
|
||
2 ^1B2g -193.0849701998
|
||
3 ^1B2g -192.5190866763
|
||
1 ^3B2g -193.4558467020
|
||
2 ^3B2g -193.1324023672
|
||
3 ^3B2g -192.5346944479
|
||
1 ^1B3g -193.4410017417
|
||
2 ^1B3g -193.0849700412
|
||
3 ^1B3g -192.5190864770
|
||
1 ^3B3g -193.4558467049
|
||
2 ^3B3g -193.1324021172
|
||
3 ^3B3g -192.5346937800
|
||
1 ^1Au -193.5291412655
|
||
2 ^1Au -193.5257109574
|
||
3 ^1Au -191.9981545585
|
||
1 ^3Au -193.5577504262
|
||
2 ^3Au -193.5238556177
|
||
3 ^3Au -191.9981550370
|
||
|
||
|
||
Total SCF energy: -193.8263702746
|
||
Total RSTAR energy: -194.1423031867
|
||
Total CCSD energy: -194.1476653955
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.2021768 | 32.71290 | 263847.318 | 98.07 |
|
||
| ^1Ag | 2 | 1.2890558 | 35.07699 | 282915.042 | 1.77 |
|
||
| ^1Ag | 3 | 1.3818798 | 37.60286 | 303287.566 | 79.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.0921535 | 29.71901 | 239699.976 | 99.73 |
|
||
| ^3Ag | 2 | 1.1507488 | 31.31347 | 252560.166 | 99.55 |
|
||
| ^3Ag | 3 | 1.3129735 | 35.72783 | 288164.379 | 0.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5505826 | 14.98211 | 120838.910 | 97.75 |
|
||
| ^1B3u | 2 | 1.4450161 | 39.32089 | 317144.374 | 0.04 |
|
||
| ^1B3u | 3 | 1.5362444 | 41.80334 | 337166.676 | 0.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5189011 | 14.12002 | 113885.629 | 99.36 |
|
||
| ^3B3u | 2 | 1.4181190 | 38.58898 | 311241.151 | 0.11 |
|
||
| ^3B3u | 3 | 1.4380876 | 39.13235 | 315623.733 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5505826 | 14.98211 | 120838.911 | 97.75 |
|
||
| ^1B2u | 2 | 1.4450161 | 39.32089 | 317144.377 | 0.04 |
|
||
| ^1B2u | 3 | 1.5362442 | 41.80333 | 337166.629 | 0.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5189012 | 14.12002 | 113885.655 | 99.36 |
|
||
| ^3B2u | 2 | 1.4181190 | 38.58898 | 311241.136 | 0.11 |
|
||
| ^3B2u | 3 | 1.4380874 | 39.13235 | 315623.706 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1896176 | 32.37114 | 261090.873 | 98.12 |
|
||
| ^1B1g | 2 | 1.2021762 | 32.71288 | 263847.173 | 96.95 |
|
||
| ^1B1g | 3 | 1.3772227 | 37.47614 | 302265.442 | 0.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.1507487 | 31.31347 | 252560.153 | 99.55 |
|
||
| ^3B1g | 2 | 1.1885778 | 32.34285 | 260862.667 | 99.30 |
|
||
| ^3B1g | 3 | 1.3129735 | 35.72783 | 288164.381 | 0.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6107610 | 16.61965 | 134046.554 | 98.62 |
|
||
| ^1B1u | 2 | 0.6750053 | 18.36783 | 148146.543 | 98.53 |
|
||
| ^1B1u | 3 | 1.5572870 | 42.37593 | 341784.987 | 96.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5413895 | 14.73196 | 118821.251 | 99.68 |
|
||
| ^3B1u | 2 | 0.5825263 | 15.85135 | 127849.739 | 99.64 |
|
||
| ^3B1u | 3 | 1.4439393 | 39.29159 | 316908.043 | 13.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6976291 | 18.98345 | 153111.893 | 97.76 |
|
||
| ^1B2g | 2 | 1.0548914 | 28.70506 | 231521.903 | 98.20 |
|
||
| ^1B2g | 3 | 1.3034374 | 35.46834 | 286071.438 | 0.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6837733 | 18.60642 | 150070.883 | 99.41 |
|
||
| ^3B2g | 2 | 1.0074951 | 27.41534 | 221119.619 | 99.50 |
|
||
| ^3B2g | 3 | 1.2754875 | 34.70778 | 279937.146 | 0.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6976291 | 18.98345 | 153111.893 | 97.76 |
|
||
| ^1B3g | 2 | 1.0548914 | 28.70506 | 231521.903 | 98.20 |
|
||
| ^1B3g | 3 | 1.3034374 | 35.46834 | 286071.438 | 0.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6837733 | 18.60642 | 150070.883 | 99.41 |
|
||
| ^3B3g | 2 | 1.0074951 | 27.41534 | 221119.620 | 99.50 |
|
||
| ^3B3g | 3 | 1.2754875 | 34.70778 | 279937.146 | 0.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6107610 | 16.61965 | 134046.554 | 98.62 |
|
||
| ^1Au | 2 | 0.6139410 | 16.70619 | 134744.484 | 98.67 |
|
||
| ^1Au | 3 | 1.4354757 | 39.06128 | 315050.495 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5825263 | 15.85135 | 127849.739 | 99.64 |
|
||
| ^3Au | 2 | 0.6161571 | 16.76649 | 135230.856 | 99.60 |
|
||
| ^3Au | 3 | 1.4031852 | 38.18261 | 307963.557 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -192.9454885483
|
||
2 ^1Ag -192.8586096046
|
||
3 ^1Ag -192.7657855556
|
||
1 ^3Ag -193.0555119347
|
||
2 ^3Ag -192.9969165965
|
||
3 ^3Ag -192.8346918643
|
||
1 ^1B3u -193.5970828026
|
||
2 ^1B3u -192.7026492923
|
||
3 ^1B3u -192.6114209677
|
||
1 ^3B3u -193.6287642864
|
||
2 ^3B3u -192.7295463559
|
||
3 ^3B3u -192.7095778410
|
||
1 ^1B2u -193.5970827991
|
||
2 ^1B2u -192.7026492748
|
||
3 ^1B2u -192.6114211829
|
||
1 ^3B2u -193.6287641678
|
||
2 ^3B2u -192.7295464226
|
||
3 ^3B2u -192.7095779658
|
||
1 ^1B1g -192.9580478369
|
||
2 ^1B1g -192.9454892090
|
||
3 ^1B1g -192.7704426941
|
||
1 ^3B1g -192.9969166544
|
||
2 ^3B1g -192.9590876202
|
||
3 ^3B1g -192.8346918536
|
||
1 ^1B1u -193.5369043516
|
||
2 ^1B1u -193.4726600746
|
||
3 ^1B1u -192.5903783953
|
||
1 ^3B1u -193.6062759344
|
||
2 ^3B1u -193.5651391195
|
||
3 ^3B1u -192.7037260941
|
||
1 ^1B2g -193.4500362743
|
||
2 ^1B2g -193.0927739760
|
||
3 ^1B2g -192.8442280079
|
||
1 ^3B2g -193.4638921355
|
||
2 ^3B2g -193.1401702689
|
||
3 ^3B2g -192.8721778963
|
||
1 ^1B3g -193.4500362742
|
||
2 ^1B3g -193.0927739760
|
||
3 ^1B3g -192.8442280053
|
||
1 ^3B3g -193.4638921361
|
||
2 ^3B3g -193.1401702687
|
||
3 ^3B3g -192.8721778959
|
||
1 ^1Au -193.5369043515
|
||
2 ^1Au -193.5337243493
|
||
3 ^1Au -192.7121897038
|
||
1 ^3Au -193.5651391195
|
||
2 ^3Au -193.5315082728
|
||
3 ^3Au -192.7444801703
|
||
|
||
|
||
Total SCF energy: -193.8263702746
|
||
Total RSTAR energy: -194.1476653955
|
||
Total CC3 energy: -194.1508916824
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.1880828 | 32.32938 | 260754.025 | 0.37 |
|
||
| ^1Ag | 2 | 1.1959928 | 32.54462 | 262490.076 | 71.42 |
|
||
| ^1Ag | 3 | 1.1994494 | 32.63868 | 263248.703 | 39.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.0915885 | 29.70363 | 239575.974 | 99.65 |
|
||
| ^3Ag | 2 | 1.1485619 | 31.25396 | 252080.202 | 99.15 |
|
||
| ^3Ag | 3 | 1.2068865 | 32.84105 | 264880.958 | 2.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5547003 | 15.09416 | 121742.649 | 97.47 |
|
||
| ^1B3u | 2 | 1.3203012 | 35.92722 | 289772.610 | 0.02 |
|
||
| ^1B3u | 3 | 1.3697734 | 37.27343 | 300630.512 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5233916 | 14.24221 | 114871.167 | 99.27 |
|
||
| ^3B3u | 2 | 1.2969384 | 35.29149 | 284645.067 | 0.04 |
|
||
| ^3B3u | 3 | 1.3100002 | 35.64692 | 287511.815 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5547003 | 15.09416 | 121742.646 | 97.47 |
|
||
| ^1B2u | 2 | 1.3203020 | 35.92724 | 289772.784 | 0.02 |
|
||
| ^1B2u | 3 | 1.3697728 | 37.27341 | 300630.384 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5233916 | 14.24221 | 114871.167 | 99.27 |
|
||
| ^3B2u | 2 | 1.2969384 | 35.29149 | 284645.067 | 0.04 |
|
||
| ^3B2u | 3 | 1.3100002 | 35.64692 | 287511.815 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1868156 | 32.29490 | 260475.918 | 96.28 |
|
||
| ^1B1g | 2 | 1.1959886 | 32.54451 | 262489.153 | 56.32 |
|
||
| ^1B1g | 3 | 1.1994464 | 32.63860 | 263248.050 | 25.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.1485469 | 31.25355 | 252076.905 | 99.14 |
|
||
| ^3B1g | 2 | 1.1502537 | 31.29999 | 252451.495 | 0.89 |
|
||
| ^3B1g | 3 | 1.1845668 | 32.23370 | 259982.355 | 98.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6112999 | 16.63432 | 134164.815 | 98.55 |
|
||
| ^1B1u | 2 | 0.6748026 | 18.36231 | 148102.047 | 98.45 |
|
||
| ^1B1u | 3 | 1.4906145 | 40.56168 | 327152.059 | 0.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5426108 | 14.76519 | 119089.306 | 99.66 |
|
||
| ^3B1u | 2 | 0.5833724 | 15.87437 | 128035.447 | 99.62 |
|
||
| ^3B1u | 3 | 1.2927216 | 35.17674 | 283719.589 | 1.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6993521 | 19.03034 | 153490.035 | 97.37 |
|
||
| ^1B2g | 2 | 1.0545160 | 28.69484 | 231439.517 | 97.47 |
|
||
| ^1B2g | 3 | 1.1643962 | 31.68483 | 255555.426 | 0.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6859691 | 18.66617 | 150552.809 | 99.31 |
|
||
| ^3B2g | 2 | 1.0075480 | 27.41678 | 221131.220 | 99.37 |
|
||
| ^3B2g | 3 | 1.1383795 | 30.97688 | 249845.410 | 0.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6993521 | 19.03034 | 153490.035 | 97.37 |
|
||
| ^1B3g | 2 | 1.0545160 | 28.69484 | 231439.517 | 97.47 |
|
||
| ^1B3g | 3 | 1.1643962 | 31.68483 | 255555.425 | 0.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6859691 | 18.66617 | 150552.809 | 99.31 |
|
||
| ^3B3g | 2 | 1.0075480 | 27.41678 | 221131.220 | 99.37 |
|
||
| ^3B3g | 3 | 1.1383795 | 30.97688 | 249845.410 | 0.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6112984 | 16.63428 | 134164.498 | 98.55 |
|
||
| ^1Au | 2 | 0.6145354 | 16.72236 | 134874.936 | 98.61 |
|
||
| ^1Au | 3 | 1.2554256 | 34.16187 | 275534.074 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5833684 | 15.87426 | 128034.557 | 99.62 |
|
||
| ^3Au | 2 | 0.6169130 | 16.78706 | 135396.748 | 99.58 |
|
||
| ^3Au | 3 | 1.2307658 | 33.49084 | 270121.857 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -192.9628089164
|
||
2 ^1Ag -192.9548988859
|
||
3 ^1Ag -192.9514423240
|
||
1 ^3Ag -193.0593032150
|
||
2 ^3Ag -193.0023297620
|
||
3 ^3Ag -192.9440052229
|
||
1 ^1B3u -193.5961913526
|
||
2 ^1B3u -192.8305905097
|
||
3 ^1B3u -192.7811182721
|
||
1 ^3B3u -193.6275001303
|
||
2 ^3B3u -192.8539533153
|
||
3 ^3B3u -192.8408914534
|
||
1 ^1B2u -193.5961913656
|
||
2 ^1B2u -192.8305897196
|
||
3 ^1B2u -192.7811188523
|
||
1 ^3B2u -193.6275001302
|
||
2 ^3B2u -192.8539533150
|
||
3 ^3B2u -192.8408914533
|
||
1 ^1B1g -192.9640760632
|
||
2 ^1B1g -192.9549030917
|
||
3 ^1B1g -192.9514453021
|
||
1 ^3B1g -193.0023447825
|
||
2 ^3B1g -193.0006380255
|
||
3 ^3B1g -192.9663249021
|
||
1 ^1B1u -193.5395918013
|
||
2 ^1B1u -193.4760890996
|
||
3 ^1B1u -192.6602772102
|
||
1 ^3B1u -193.6082808732
|
||
2 ^3B1u -193.5675192567
|
||
3 ^3B1u -192.8581701042
|
||
1 ^1B2g -193.4515396183
|
||
2 ^1B2g -193.0963756444
|
||
3 ^1B2g -192.9864954763
|
||
1 ^3B2g -193.4649226052
|
||
2 ^3B2g -193.1433437001
|
||
3 ^3B2g -193.0125122214
|
||
1 ^1B3g -193.4515396183
|
||
2 ^1B3g -193.0963756444
|
||
3 ^1B3g -192.9864954786
|
||
1 ^3B3g -193.4649226052
|
||
2 ^3B3g -193.1433437001
|
||
3 ^3B3g -193.0125122214
|
||
1 ^1Au -193.5395932431
|
||
2 ^1Au -193.5363562501
|
||
3 ^1Au -192.8954660550
|
||
1 ^3Au -193.5675233110
|
||
2 ^3Au -193.5339787016
|
||
3 ^3Au -192.9201259318
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1559.114 293.772
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:01:20 2019
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 25 minutes 59 seconds
|
||
Total wall time used in DALTON: 4 minutes 54 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:01:20 2019
|
||
Host name : nazare070.cluster
|